From xcrysden@democritos.it Fri Jan 27 15:33:14 2006 From: xcrysden@democritos.it (Nichols A. Romero) Date: Fri, 27 Jan 2006 10:33:14 -0500 Subject: [xcrysden] , Message-ID: <6ac064b60601270733j61bb497al819da88ee3ef19b1@mail.gmail.com> Hi, My apologies if this is duplicated in your inbox. Has anyone observed incompatibility problems between PWSCF 3.0 and XCrysDen 1.4.1? For me, it works on some output files, but never consistently. The awk parser seems to either generate an error, or take forever to parse a modest size output file. I am using PWSCF 3.0 and XCrysDen 1.4.1 statically linked binary (linux) from the web site. I execute xcrysden --pw_out filename Thanks, -- Nichols A. Romero, Ph.D. 1613 Denise Dr. Apt. D Forest Hill, MD 21050 443-567-8328 (C) 410-306-0709 (O) From xcrysden@democritos.it Thu Jan 26 22:25:38 2006 From: xcrysden@democritos.it (Nichols A. Romero) Date: Thu, 26 Jan 2006 17:25:38 -0500 Subject: [xcrysden] PWSCF 3.0 and XCrysDen 1.4.1 Message-ID: <6ac064b60601261425w473ed0ddl2e2538fe5969fb1d@mail.gmail.com> ------=_Part_2444_15345920.1138314338369 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Hi, Is there a size limit on the PWSCF output files that XCrysDen can read using the command? xcrysden --pw_out filename I was able to do this succesfully with a file which only had 30 or so relaxation steps. This one has about 100. I see the awk script running in the background when I type 'top'. For the output file which contain only 30 relaxation steps, XCrysDen loaded the data in less than a minute. In this latter case which has about 1000 relaxation steps, the awk script has been running for 30 minutes. Could someone else try this with my output file and see if they could get it to work? I am using PWSCF 3.0 and XCrysDen 1.4.1 statically linked binary (linux) from the web site. Thanks, -- Nichols A. Romero, Ph.D. 1613 Denise Dr. Apt. D Forest Hill, MD 21050 443-567-8328 (C) 410-306-0709 (O) ------=_Part_2444_15345920.1138314338369 Content-Type: application/octet-stream; name=nitromethane_0kbar.out Content-Transfer-Encoding: 7bit Content-Disposition: attachment; filename="nitromethane_0kbar.out" Program PWSCF v.3.0 starts ... Today is 26Jan2006 at 15: 2:28 Parallel version (MPI) Number of processors in use: 16 R & G space division: proc/pool = 16 Ultrasoft (Vanderbilt) Pseudopotentials Current dimensions of program pwscf are: ntypx = 10 npk = 40000 lmax = 3 nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8 Planes per process (thick) : nr3 = 72 npp = 5 ncplane = 1920 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 5 91 3969 5 91 3969 25 553 2 5 91 3969 5 91 3969 25 553 3 5 92 3972 5 92 3972 25 553 4 5 92 3972 5 92 3972 25 553 5 5 92 3972 5 92 3972 25 551 6 5 91 3969 5 91 3969 25 551 7 5 91 3969 5 91 3969 25 551 8 5 91 3969 5 91 3969 25 551 9 4 91 3969 4 91 3969 24 548 10 4 91 3969 4 91 3969 24 548 11 4 91 3969 4 91 3969 24 548 12 4 92 3972 4 92 3972 24 548 13 4 92 3972 4 92 3972 24 548 14 4 93 3969 4 93 3969 24 548 15 4 92 3968 4 92 3968 24 548 16 4 92 3968 4 92 3968 25 553 0 72 1465 63517 72 1465 63517 393 8805 Title: nitromethane bravais-lattice index = 0 lattice parameter (a_0) = 9.7945 a.u. unit-cell volume = 1857.9239 (a.u.)^3 number of atoms/cell = 28 number of atomic types = 4 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry convergence threshold = 1.0E-11 beta = 0.8000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) nstep = 500 celldm(1)= 9.794500 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.203200 0.000000 ) a(3) = ( 0.000000 0.000000 1.643400 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 0.831117 0.000000 ) b(3) = ( 0.000000 0.000000 0.608495 ) PSEUDO 1 is C (US) zval = 4.0 lmax= 2 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 627 points The pseudopotential has 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000 0.000 0.000 PSEUDO 2 is H (US) zval = 1.0 lmax= 1 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 1061 points The pseudopotential has 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000 PSEUDO 3 is N (US) zval = 5.0 lmax= 2 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 1257 points The pseudopotential has 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000 0.000 0.000 PSEUDO 4 is O (US) zval = 6.0 lmax= 2 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 1269 points The pseudopotential has 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000 0.000 0.000 atomic species valence mass pseudopotential C 4.00 12.01070 C ( 1.00) H 1.00 1.00794 H ( 1.00) N 5.00 14.00670 N ( 1.00) O 6.00 15.99940 O ( 1.00) cell mass = 18.55394 AMU No symmetry! Cartesian axes site n. atom positions (a_0 units) 1 C tau( 1) = ( 0.6330000 0.5356646 1.0235095 ) 2 C tau( 2) = ( 0.8670000 0.6675354 0.2018095 ) 3 C tau( 3) = ( 0.3670000 1.1372646 1.4415905 ) 4 C tau( 4) = ( 0.1330000 0.0659354 0.6198905 ) 5 N tau( 5) = ( 0.8626000 0.7055565 1.0272893 ) 6 N tau( 6) = ( 0.6374000 0.4976435 0.2055893 ) 7 N tau( 7) = ( 0.1374000 0.1039565 1.4378107 ) 8 N tau( 8) = ( 0.3626000 1.0992435 0.6161107 ) 9 O tau( 9) = ( 0.0179000 0.6893133 0.8539106 ) 10 O tau( 10) = ( 0.8817000 0.8607693 1.2039548 ) 11 O tau( 11) = ( 0.4821000 0.5138867 0.0322106 ) 12 O tau( 12) = ( 0.6183000 0.3424307 0.3822548 ) 13 O tau( 13) = ( 0.9821000 0.0877133 1.6111894 ) 14 O tau( 14) = ( 0.1183000 0.2591693 1.2611452 ) 15 O tau( 15) = ( 0.5179000 1.1154867 0.7894894 ) 16 O tau( 16) = ( 0.3817000 0.9440307 0.4394452 ) 17 H tau( 17) = ( 0.5755000 0.5031782 1.2198958 ) 18 H tau( 18) = ( 0.4844000 0.6332442 0.9170172 ) 19 H tau( 19) = ( 0.6975000 0.3583130 0.9309861 ) 20 H tau( 20) = ( 0.9245000 0.7000218 0.3981958 ) 21 H tau( 21) = ( 0.0156000 0.5699558 0.0953172 ) 22 H tau( 22) = ( 0.8025000 0.8448870 0.1092861 ) 23 H tau( 23) = ( 0.4245000 1.1047782 1.2452042 ) 24 H tau( 24) = ( 0.5156000 0.0316442 1.5480828 ) 25 H tau( 25) = ( 0.3025000 0.9599130 1.5341139 ) 26 H tau( 26) = ( 0.0755000 0.0984218 0.4235042 ) 27 H tau( 27) = ( 0.9844000 1.1715558 0.7263828 ) 28 H tau( 28) = ( 0.1975000 0.2432870 0.7124139 ) number of k points= 4 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2077793 0.1521236), wk = 0.5000000 k( 2) = ( 0.2500000 0.2077793 -0.1521236), wk = 0.5000000 k( 3) = ( 0.2500000 -0.2077793 0.1521236), wk = 0.5000000 k( 4) = ( 0.2500000 -0.2077793 -0.1521236), wk = 0.5000000 G cutoff = 388.7987 ( 63517 G-vectors) FFT grid: ( 40, 48, 72) nbndx = 192 nbnd = 48 natomwfc = 76 npwx = 495 nelec = 96.00 nkb = 152 ngl = 3969 Initial potential from superposition of free atoms starting charge 94.84529, renormalised to 96.00000 Starting wfc are random total cpu time spent up to now is 3.48 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.5 total cpu time spent up to now is 7.98 secs total energy = -390.80098807 ryd estimated scf accuracy < 7.01636108 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.31E-03, avg # of iterations = 4.0 total cpu time spent up to now is 10.22 secs total energy = -392.01625296 ryd estimated scf accuracy < 6.63232496 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.91E-03, avg # of iterations = 3.0 total cpu time spent up to now is 12.04 secs total energy = -393.51293499 ryd estimated scf accuracy < 0.14846057 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 4.0 total cpu time spent up to now is 14.39 secs total energy = -393.52597534 ryd estimated scf accuracy < 0.19468326 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 4.0 total cpu time spent up to now is 16.37 secs total energy = -393.56598231 ryd estimated scf accuracy < 0.03280146 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.42E-05, avg # of iterations = 3.0 total cpu time spent up to now is 17.99 secs total energy = -393.57141532 ryd estimated scf accuracy < 0.00280696 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.92E-06, avg # of iterations = 3.0 total cpu time spent up to now is 19.86 secs total energy = -393.57196621 ryd estimated scf accuracy < 0.00029173 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.04E-07, avg # of iterations = 4.0 total cpu time spent up to now is 21.93 secs total energy = -393.57200248 ryd estimated scf accuracy < 0.00039963 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.04E-07, avg # of iterations = 4.0 total cpu time spent up to now is 23.62 secs total energy = -393.57206866 ryd estimated scf accuracy < 0.00000870 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.06E-09, avg # of iterations = 3.0 total cpu time spent up to now is 25.47 secs total energy = -393.57207047 ryd estimated scf accuracy < 0.00000082 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.59E-10, avg # of iterations = 4.0 total cpu time spent up to now is 27.62 secs total energy = -393.57207062 ryd estimated scf accuracy < 0.00000048 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.04E-10, avg # of iterations = 4.0 total cpu time spent up to now is 29.36 secs total energy = -393.57207070 ryd estimated scf accuracy < 0.00000019 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.03E-10, avg # of iterations = 4.0 total cpu time spent up to now is 31.10 secs total energy = -393.57207073 ryd estimated scf accuracy < 0.00000001 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.05E-11, avg # of iterations = 4.0 total cpu time spent up to now is 33.32 secs total energy = -393.57207074 ryd estimated scf accuracy < 4.1E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.23E-12, avg # of iterations = 4.0 total cpu time spent up to now is 35.09 secs total energy = -393.57207074 ryd estimated scf accuracy < 1.7E-09 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.81E-12, avg # of iterations = 4.0 total cpu time spent up to now is 36.76 secs total energy = -393.57207074 ryd estimated scf accuracy < 9.1E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.51E-14, avg # of iterations = 4.0 total cpu time spent up to now is 38.81 secs total energy = -393.57207074 ryd estimated scf accuracy < 1.7E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.78E-14, avg # of iterations = 4.0 total cpu time spent up to now is 40.77 secs End of self-consistent calculation ! total energy = -393.57207074 ryd estimated scf accuracy < 5.8E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.03369655 -0.02304801 0.00013397 atom 2 type 1 force = -0.03369654 0.02304799 0.00013402 atom 3 type 1 force = -0.03369656 -0.02304802 -0.00013396 atom 4 type 1 force = 0.03369654 0.02304797 -0.00013403 atom 5 type 3 force = -0.05138958 -0.00412384 0.03104281 atom 6 type 3 force = 0.05138947 0.00412403 0.03104244 atom 7 type 3 force = 0.05138959 -0.00412383 -0.03104284 atom 8 type 3 force = -0.05138945 0.00412394 -0.03104253 atom 9 type 4 force = 0.05455508 -0.01292898 -0.07061673 atom 10 type 4 force = 0.00287450 0.03291686 0.04180699 atom 11 type 4 force = -0.05455511 0.01292893 -0.07061668 atom 12 type 4 force = -0.00287450 -0.03291692 0.04180701 atom 13 type 4 force = -0.05455510 -0.01292898 0.07061673 atom 14 type 4 force = -0.00287450 0.03291686 -0.04180696 atom 15 type 4 force = 0.05455513 0.01292894 0.07061673 atom 16 type 4 force = 0.00287445 -0.03291686 -0.04180703 atom 17 type 2 force = -0.00859867 -0.00108166 0.02027188 atom 18 type 2 force = -0.01757725 0.01122916 -0.01627592 atom 19 type 2 force = -0.01201688 -0.00304037 -0.00490927 atom 20 type 2 force = 0.00859867 0.00108164 0.02027196 atom 21 type 2 force = 0.01757726 -0.01122923 -0.01627586 atom 22 type 2 force = 0.01201686 0.00304044 -0.00490923 atom 23 type 2 force = 0.00859866 -0.00108166 -0.02027185 atom 24 type 2 force = 0.01757724 0.01122915 0.01627593 atom 25 type 2 force = 0.01201687 -0.00304036 0.00490928 atom 26 type 2 force = -0.00859866 0.00108162 -0.02027189 atom 27 type 2 force = -0.01757722 -0.01122919 0.01627582 atom 28 type 2 force = -0.01201689 0.00304038 0.00490919 Total force = 0.265494 Total SCF correction = 0.000007 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 59.80 0.00032261 0.00000000 0.00000000 47.46 0.00 0.00 0.00000000 0.00028573 0.00000000 0.00 42.03 0.00 0.00000000 0.00000000 0.00061126 0.00 0.00 89.92 Parrinello-Rahman Damped Cell-Dynamics Minimization convergence thresholds: EPSE = 0.10E-05 EPSF = 0.10E-02 EPSP = 0.50E+00 Entering Dynamics; it = 1 time = 0.00000 pico-seconds new lattice vectors (alat unit) : 1.000221700 0.000000000 0.000000000 0.000000000 1.203363196 0.000000000 0.000000001 0.000000000 1.643655603 new unit-cell volume = 1858.8769 (a.u.)^3 new positions in cryst coord C 0.633188579 0.445092798 0.622800456 C 0.866811421 0.554907202 0.122800456 C 0.366811421 0.945092798 0.877199544 C 0.133188579 0.054907202 0.377199544 N 0.862353388 0.586383552 0.625190648 N 0.637646612 0.413616448 0.125190647 N 0.137646612 0.086383552 0.874809352 N 0.362353388 0.913616448 0.374809353 O 0.018129196 0.572854856 0.519419475 O 0.881712076 0.715514935 0.732706875 O 0.481870804 0.427145144 0.019419476 O 0.618287924 0.284485065 0.232706875 O 0.981870804 0.072854856 0.980580525 O 0.118287924 0.215514935 0.767293125 O 0.518129196 0.927145144 0.480580525 O 0.381712076 0.784485065 0.267293125 H 0.574926581 0.418140050 0.743122605 H 0.483227827 0.526922373 0.557339545 H 0.696698631 0.297631489 0.566300788 H 0.925073419 0.581859949 0.243122609 H 0.016772174 0.473077624 0.057339547 H 0.803301368 0.702368516 0.066300790 H 0.425073418 0.918140049 0.756877396 H 0.516772173 0.026922372 0.942660455 H 0.303301369 0.797631489 0.933699212 H 0.074926581 0.081859949 0.256877394 H 0.983227829 0.973077626 0.442660451 H 0.196698631 0.202368512 0.433699208 new positions in cart coord (alat unit) C 0.633328957 0.535608292 1.023669460 C 0.867003594 0.667754904 0.201841658 C 0.366892744 1.137289890 1.441813945 C 0.133218107 0.066073306 0.619986143 N 0.862544572 0.705632386 1.027598112 N 0.637787978 0.497730811 0.205770308 N 0.137677129 0.103950788 1.437885293 N 0.362433722 1.099412409 0.616057493 O 0.018133216 0.689352450 0.853746731 O 0.881907552 0.861024339 1.204317761 O 0.481977635 0.514010745 0.031918930 O 0.618424998 0.342338857 0.382489960 O 0.982088485 0.087670853 1.611736674 O 0.118314149 0.259342741 1.261165644 O 0.518244066 1.115692343 0.789908872 O 0.381796702 0.944020455 0.439337842 H 0.575054043 0.503174346 1.221437634 H 0.483334959 0.634078990 0.916074266 H 0.696853090 0.358158780 0.930803464 H 0.925278508 0.700188848 0.399609838 H 0.016775893 0.569284201 0.094246468 H 0.803479460 0.845204422 0.108975666 H 0.425167657 1.104855944 1.244045773 H 0.516886741 0.032397392 1.549409139 H 0.303368611 0.959840378 1.534679941 H 0.074943193 0.098507249 0.422217968 H 0.983445811 1.170965802 0.727581331 H 0.196742239 0.243522819 0.712852134 Ekin = 0.00000000 Ryd T = 0.0 K Etot = -393.57207074 NEW-OLD atomic charge density approx. for the potential NEW K-POINTS 0.2499446 0.2077511 0.1521000 0.5000000 0.2499446 0.2077511 -0.1521000 0.5000000 0.2499446 -0.2077511 0.1521000 0.5000000 0.2499446 -0.2077511 -0.1521000 0.5000000 extrapolated charge 96.04863, renormalised to 96.00000 total cpu time spent up to now is 46.11 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 47.79 secs total energy = -393.57719027 ryd estimated scf accuracy < 0.00134479 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 3.0 total cpu time spent up to now is 49.76 secs total energy = -393.57765400 ryd estimated scf accuracy < 0.00091830 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 51.36 secs total energy = -393.57781580 ryd estimated scf accuracy < 0.00000586 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.11E-09, avg # of iterations = 3.0 total cpu time spent up to now is 53.64 secs total energy = -393.57781906 ryd estimated scf accuracy < 0.00000279 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.90E-09, avg # of iterations = 3.0 total cpu time spent up to now is 55.53 secs total energy = -393.57781967 ryd estimated scf accuracy < 0.00000027 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.80E-10, avg # of iterations = 3.0 total cpu time spent up to now is 57.56 secs total energy = -393.57781971 ryd estimated scf accuracy < 0.00000009 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.56E-11, avg # of iterations = 4.0 total cpu time spent up to now is 59.66 secs total energy = -393.57781972 ryd estimated scf accuracy < 0.00000007 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.95E-11, avg # of iterations = 4.0 total cpu time spent up to now is 61.37 secs total energy = -393.57781973 ryd estimated scf accuracy < 0.00000001 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.05E-11, avg # of iterations = 3.0 total cpu time spent up to now is 63.15 secs total energy = -393.57781974 ryd estimated scf accuracy < 7.1E-11 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.40E-14, avg # of iterations = 3.0 total cpu time spent up to now is 65.24 secs End of self-consistent calculation ! total energy = -393.57781974 ryd estimated scf accuracy < 8.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.01997398 -0.01753929 0.00307943 atom 2 type 1 force = -0.01997399 0.01753932 0.00307941 atom 3 type 1 force = -0.01997399 -0.01753928 -0.00307942 atom 4 type 1 force = 0.01997401 0.01753931 -0.00307941 atom 5 type 3 force = -0.04412749 -0.00334266 0.02622994 atom 6 type 3 force = 0.04412761 0.00334256 0.02623020 atom 7 type 3 force = 0.04412747 -0.00334267 -0.02622991 atom 8 type 3 force = -0.04412761 0.00334256 -0.02623019 atom 9 type 4 force = 0.04783970 -0.01205185 -0.06319519 atom 10 type 4 force = 0.00232757 0.03031629 0.03870786 atom 11 type 4 force = -0.04783977 0.01205189 -0.06319526 atom 12 type 4 force = -0.00232758 -0.03031626 0.03870782 atom 13 type 4 force = -0.04783969 -0.01205185 0.06319518 atom 14 type 4 force = -0.00232757 0.03031630 -0.03870786 atom 15 type 4 force = 0.04783976 0.01205189 0.06319526 atom 16 type 4 force = 0.00232759 -0.03031626 -0.03870782 atom 17 type 2 force = -0.00567230 0.00053290 0.00990952 atom 18 type 2 force = -0.00776124 0.00500885 -0.00865000 atom 19 type 2 force = -0.01099907 -0.00310633 -0.00469331 atom 20 type 2 force = 0.00567229 -0.00053289 0.00990947 atom 21 type 2 force = 0.00776125 -0.00500883 -0.00865007 atom 22 type 2 force = 0.01099908 0.00310628 -0.00469336 atom 23 type 2 force = 0.00567230 0.00053290 -0.00990954 atom 24 type 2 force = 0.00776124 0.00500886 0.00864999 atom 25 type 2 force = 0.01099907 -0.00310633 0.00469331 atom 26 type 2 force = -0.00567229 -0.00053289 -0.00990950 atom 27 type 2 force = -0.00776128 -0.00500884 0.00865008 atom 28 type 2 force = -0.01099907 0.00310631 0.00469338 Total force = 0.225000 Total SCF correction = 0.000008 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 51.22 0.00026918 0.00000000 0.00000000 39.60 0.00 0.00 0.00000000 0.00026147 0.00000000 0.00 38.46 0.00 0.00000000 0.00000000 0.00051383 0.00 0.00 75.59 Entering Dynamics; it = 2 time = 0.00145 pico-seconds new lattice vectors (alat unit) : 1.000723436 0.000000000 0.000000000 0.000000000 1.203751011 0.000000000 0.000000000 0.000000000 1.644235391 new unit-cell volume = 1861.0650 (a.u.)^3 new positions in cryst coord C 0.633519073 0.444843798 0.622835811 C 0.866480928 0.555156203 0.122835811 C 0.366480927 0.944843798 0.877164189 C 0.133519073 0.055156202 0.377164189 N 0.861788158 0.586348181 0.625394806 N 0.638211841 0.413651818 0.125394806 N 0.138211842 0.086348181 0.874605194 N 0.361788159 0.913651818 0.374605194 O 0.018655484 0.572743896 0.518995346 O 0.881736933 0.715788124 0.732962368 O 0.481344516 0.427256104 0.018995346 O 0.618263066 0.284211876 0.232962368 O 0.981344516 0.072743896 0.981004654 O 0.118263067 0.215788124 0.767037632 O 0.518655484 0.927256105 0.481004654 O 0.381736933 0.784211876 0.267037632 H 0.573602064 0.418269868 0.744477658 H 0.481399504 0.527905439 0.556064962 H 0.694811110 0.297183317 0.565808292 H 0.926397940 0.581730132 0.244477659 H 0.018600495 0.472094567 0.056064956 H 0.805188889 0.702816679 0.065808288 H 0.426397934 0.918269868 0.755522343 H 0.518600496 0.027905440 0.943935038 H 0.305188890 0.797183317 0.934191708 H 0.073602063 0.081730133 0.255522344 H 0.981399508 0.972094569 0.443935041 H 0.194811113 0.202816681 0.434191712 new positions in cart coord (alat unit) C 0.633977383 0.535481171 1.024088683 C 0.867107771 0.668269840 0.201970987 C 0.366746053 1.137356677 1.442264404 C 0.133615665 0.066394334 0.620146708 N 0.862411606 0.705817216 1.028296273 N 0.638673546 0.497933795 0.206178578 N 0.138311830 0.103941710 1.438056814 N 0.362049890 1.099809300 0.615939117 O 0.018668980 0.689441044 0.853350516 O 0.882374814 0.861630678 1.205162666 O 0.481692738 0.514309968 0.031232821 O 0.618710340 0.342120333 0.383044971 O 0.982054456 0.087565538 1.613002570 O 0.118348623 0.259755172 1.261190421 O 0.519030698 1.116185474 0.790884875 O 0.382013096 0.943995839 0.439072725 H 0.574017028 0.503492777 1.224096512 H 0.481747765 0.635466707 0.914301690 H 0.695313761 0.357734718 0.930322019 H 0.927068130 0.700258234 0.401978820 H 0.018613951 0.568284313 0.092183985 H 0.805771392 0.846016288 0.108204317 H 0.426706405 1.105368282 1.242256576 H 0.518975670 0.033591201 1.552051396 H 0.305409675 0.959610224 1.536031068 H 0.073655310 0.098382730 0.420138880 H 0.982109488 1.170159820 0.729933706 H 0.194952047 0.244140785 0.713913380 Ekin = 0.00580144 Ryd T = 21.1 K Etot = -393.57201830 first order charge density extrapolation NEW K-POINTS 0.2498193 0.2076841 0.1520464 0.5000000 0.2498193 0.2076841 -0.1520464 0.5000000 0.2498193 -0.2076841 0.1520464 0.5000000 0.2498193 -0.2076841 -0.1520464 0.5000000 extrapolated charge 96.17440, renormalised to 96.00000 first order wave-functions extrapolation total cpu time spent up to now is 70.79 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 72.56 secs total energy = -393.58242930 ryd estimated scf accuracy < 0.00222139 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.31E-06, avg # of iterations = 3.0 total cpu time spent up to now is 74.77 secs total energy = -393.58419814 ryd estimated scf accuracy < 0.00392229 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.31E-06, avg # of iterations = 2.0 total cpu time spent up to now is 76.39 secs total energy = -393.58448883 ryd estimated scf accuracy < 0.00027626 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.88E-07, avg # of iterations = 3.0 total cpu time spent up to now is 78.33 secs total energy = -393.58454965 ryd estimated scf accuracy < 0.00001542 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 3.0 total cpu time spent up to now is 80.11 secs total energy = -393.58455137 ryd estimated scf accuracy < 0.00000241 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.51E-09, avg # of iterations = 4.0 total cpu time spent up to now is 82.24 secs total energy = -393.58455055 ryd estimated scf accuracy < 0.00000437 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.51E-09, avg # of iterations = 3.0 total cpu time spent up to now is 84.30 secs total energy = -393.58455159 ryd estimated scf accuracy < 0.00000078 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.08E-10, avg # of iterations = 3.0 total cpu time spent up to now is 85.94 secs total energy = -393.58455166 ryd estimated scf accuracy < 0.00000012 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 2.0 total cpu time spent up to now is 87.60 secs total energy = -393.58455169 ryd estimated scf accuracy < 6.5E-10 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.75E-13, avg # of iterations = 4.0 total cpu time spent up to now is 90.02 secs total energy = -393.58455169 ryd estimated scf accuracy < 1.2E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.75E-13, avg # of iterations = 4.0 total cpu time spent up to now is 91.79 secs total energy = -393.58455169 ryd estimated scf accuracy < 1.1E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.12E-13, avg # of iterations = 3.0 total cpu time spent up to now is 93.32 secs End of self-consistent calculation ! total energy = -393.58455169 ryd estimated scf accuracy < 8.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00230872 -0.00852441 0.00679472 atom 2 type 1 force = 0.00230876 0.00852434 0.00679486 atom 3 type 1 force = 0.00230871 -0.00852441 -0.00679470 atom 4 type 1 force = -0.00230872 0.00852438 -0.00679484 atom 5 type 3 force = -0.02792957 -0.00150721 0.01589854 atom 6 type 3 force = 0.02792952 0.00150730 0.01589836 atom 7 type 3 force = 0.02792958 -0.00150721 -0.01589856 atom 8 type 3 force = -0.02792953 0.00150731 -0.01589835 atom 9 type 4 force = 0.03284730 -0.01007924 -0.04665991 atom 10 type 4 force = 0.00101804 0.02416527 0.03145511 atom 11 type 4 force = -0.03284712 0.01007934 -0.04665966 atom 12 type 4 force = -0.00101802 -0.02416539 0.03145514 atom 13 type 4 force = -0.03284731 -0.01007923 0.04665991 atom 14 type 4 force = -0.00101804 0.02416527 -0.03145511 atom 15 type 4 force = 0.03284708 0.01007932 0.04665965 atom 16 type 4 force = 0.00101803 -0.02416540 -0.03145513 atom 17 type 2 force = -0.00081772 0.00276065 -0.00635432 atom 18 type 2 force = 0.00770849 -0.00462718 0.00369059 atom 19 type 2 force = -0.00887753 -0.00255418 -0.00359229 atom 20 type 2 force = 0.00081770 -0.00276070 -0.00635428 atom 21 type 2 force = -0.00770848 0.00462713 0.00369070 atom 22 type 2 force = 0.00887754 0.00255428 -0.00359218 atom 23 type 2 force = 0.00081773 0.00276064 0.00635431 atom 24 type 2 force = -0.00770848 -0.00462719 -0.00369059 atom 25 type 2 force = 0.00887753 -0.00255418 0.00359229 atom 26 type 2 force = -0.00081771 -0.00276069 0.00635424 atom 27 type 2 force = 0.00770845 0.00462712 -0.00369068 atom 28 type 2 force = -0.00887754 0.00255426 0.00359217 Total force = 0.159157 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 34.81 0.00016880 0.00000000 0.00000000 24.83 0.00 0.00 0.00000000 0.00021124 0.00000000 0.00 31.07 0.00 0.00000000 0.00000000 0.00032988 0.00 0.00 48.53 Entering Dynamics; it = 3 time = 0.00290 pico-seconds new lattice vectors (alat unit) : 1.001404819 0.000000000 0.000000000 0.000000000 1.204321170 0.000000000 0.000000001 0.000000000 1.645026144 new unit-cell volume = 1864.1103 (a.u.)^3 new positions in cryst coord C 0.633426953 0.444672079 0.622945593 C 0.866573048 0.555327917 0.122945594 C 0.366573047 0.944672079 0.877054407 C 0.133426954 0.055327919 0.377054406 N 0.861016042 0.586314485 0.625661813 N 0.638983958 0.413685517 0.125661811 N 0.138983958 0.086314485 0.874338187 N 0.361016042 0.913685517 0.374338189 O 0.019358869 0.572561853 0.518383356 O 0.881755831 0.716184208 0.733340262 O 0.480641132 0.427438149 0.018383357 O 0.618244170 0.283815791 0.233340262 O 0.980641131 0.072561854 0.981616644 O 0.118244170 0.216184208 0.766659738 O 0.519358868 0.927438149 0.481616644 O 0.381755830 0.783815791 0.266659738 H 0.573643178 0.418415304 0.744118775 H 0.482043717 0.527579276 0.556303031 H 0.692024538 0.296515222 0.565123865 H 0.926356825 0.581584693 0.244118779 H 0.017956282 0.472420728 0.056303030 H 0.807975464 0.703484801 0.065123883 H 0.426356820 0.918415303 0.755881226 H 0.517956283 0.027579276 0.943696969 H 0.307975462 0.796515222 0.934876135 H 0.073643178 0.081584695 0.255881223 H 0.982043720 0.972420728 0.443696968 H 0.192024536 0.203484797 0.434876115 new positions in cart coord (alat unit) C 0.634316804 0.535527998 1.024761787 C 0.867790426 0.668793167 0.202248717 C 0.367088016 1.137688583 1.442777429 C 0.133614395 0.066632584 0.620264355 N 0.862225615 0.706110946 1.029230040 N 0.639881615 0.498210226 0.206716965 N 0.139179205 0.103950361 1.438309176 N 0.361523205 1.100370811 0.615796108 O 0.019386065 0.689548361 0.852754173 O 0.882994539 0.862515803 1.206363904 O 0.481316346 0.514772812 0.030241103 O 0.619112691 0.341805365 0.383850832 O 0.982018755 0.087387777 1.614785043 O 0.118410282 0.260355218 1.261175312 O 0.520088473 1.116933397 0.792271970 O 0.382292129 0.943965950 0.438662241 H 0.574449043 0.503906408 1.224094839 H 0.482720902 0.635374891 0.915133030 H 0.692996708 0.357099559 0.929643532 H 0.927658190 0.700414758 0.401581774 H 0.017981507 0.568946283 0.092619956 H 0.809110524 0.847221639 0.107130491 H 0.426955775 1.106066992 1.243444379 H 0.518683918 0.033214306 1.552406186 H 0.308408112 0.959260144 1.537895684 H 0.073746633 0.098254175 0.420931301 H 0.983423315 1.171106869 0.729893112 H 0.192294296 0.245061049 0.715382579 Ekin = 0.01281841 Ryd T = 33.8 K Etot = -393.57173328 second order charge density extrapolation NEW K-POINTS 0.2496493 0.2075858 0.1519733 0.5000000 0.2496493 0.2075858 -0.1519733 0.5000000 0.2496493 -0.2075858 0.1519733 0.5000000 0.2496493 -0.2075858 -0.1519733 0.5000000 extrapolated charge 95.89892, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 98.71 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.99E-06, avg # of iterations = 1.0 total cpu time spent up to now is 101.51 secs total energy = -393.59004739 ryd estimated scf accuracy < 0.00029900 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.11E-07, avg # of iterations = 4.0 total cpu time spent up to now is 104.13 secs total energy = -393.59034895 ryd estimated scf accuracy < 0.00080160 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.11E-07, avg # of iterations = 2.0 total cpu time spent up to now is 105.81 secs total energy = -393.59036502 ryd estimated scf accuracy < 0.00010064 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 2.0 total cpu time spent up to now is 107.48 secs total energy = -393.59038308 ryd estimated scf accuracy < 0.00001060 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 4.0 total cpu time spent up to now is 109.70 secs total energy = -393.59038631 ryd estimated scf accuracy < 0.00000431 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.49E-09, avg # of iterations = 4.0 total cpu time spent up to now is 111.32 secs total energy = -393.59038672 ryd estimated scf accuracy < 0.00000039 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.04E-10, avg # of iterations = 3.0 total cpu time spent up to now is 113.02 secs total energy = -393.59038675 ryd estimated scf accuracy < 0.00000006 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.37E-11, avg # of iterations = 4.0 total cpu time spent up to now is 115.47 secs total energy = -393.59038676 ryd estimated scf accuracy < 0.00000012 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.37E-11, avg # of iterations = 3.0 total cpu time spent up to now is 117.12 secs total energy = -393.59038677 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 3.0 total cpu time spent up to now is 119.01 secs total energy = -393.59038677 ryd estimated scf accuracy < 6.6E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.92E-13, avg # of iterations = 2.0 total cpu time spent up to now is 120.68 secs total energy = -393.59038677 ryd estimated scf accuracy < 1.7E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.78E-14, avg # of iterations = 4.0 total cpu time spent up to now is 122.94 secs End of self-consistent calculation ! total energy = -393.59038677 ryd estimated scf accuracy < 4.6E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00041599 -0.01007043 0.00272840 atom 2 type 1 force = -0.00041604 0.01007051 0.00272845 atom 3 type 1 force = -0.00041602 -0.01007044 -0.00272836 atom 4 type 1 force = 0.00041607 0.01007047 -0.00272843 atom 5 type 3 force = -0.00631622 0.00170486 0.00248670 atom 6 type 3 force = 0.00631614 -0.00170487 0.00248666 atom 7 type 3 force = 0.00631627 0.00170494 -0.00248683 atom 8 type 3 force = -0.00631616 -0.00170492 -0.00248671 atom 9 type 4 force = 0.01295155 -0.00743147 -0.02459233 atom 10 type 4 force = -0.00084694 0.01513424 0.02126273 atom 11 type 4 force = -0.01295156 0.00743155 -0.02459239 atom 12 type 4 force = 0.00084698 -0.01513423 0.02126274 atom 13 type 4 force = -0.01295154 -0.00743148 0.02459234 atom 14 type 4 force = 0.00084693 0.01513423 -0.02126268 atom 15 type 4 force = 0.01295155 0.00743156 0.02459242 atom 16 type 4 force = -0.00084699 -0.01513423 -0.02126274 atom 17 type 2 force = -0.00221816 0.00167091 -0.00174436 atom 18 type 2 force = 0.00425867 -0.00183717 0.00227845 atom 19 type 2 force = -0.00670727 0.00053270 -0.00138391 atom 20 type 2 force = 0.00221809 -0.00167095 -0.00174444 atom 21 type 2 force = -0.00425877 0.00183717 0.00227850 atom 22 type 2 force = 0.00670726 -0.00053281 -0.00138385 atom 23 type 2 force = 0.00221817 0.00167089 0.00174437 atom 24 type 2 force = -0.00425866 -0.00183718 -0.00227842 atom 25 type 2 force = 0.00670725 0.00053272 0.00138392 atom 26 type 2 force = -0.00221810 -0.00167095 0.00174442 atom 27 type 2 force = 0.00425875 0.00183717 -0.00227848 atom 28 type 2 force = -0.00670724 -0.00053281 0.00138386 Total force = 0.083721 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 25.04 0.00011718 0.00000000 0.00000000 17.24 0.00 0.00 0.00000000 0.00016422 0.00000000 0.00 24.16 0.00 0.00000000 0.00000000 0.00022928 0.00 0.00 33.73 Entering Dynamics; it = 4 time = 0.00436 pico-seconds new lattice vectors (alat unit) : 1.002213652 0.000000000 0.000000001 0.000000000 1.205033665 0.000000000 0.000000001 0.000000000 1.645965408 new unit-cell volume = 1867.7855 (a.u.)^3 new positions in cryst coord C 0.633444533 0.444406579 0.622994107 C 0.866555466 0.555593414 0.122994107 C 0.366555466 0.944406579 0.877005895 C 0.133444536 0.055593417 0.377005892 N 0.860215066 0.586509117 0.625850123 N 0.639784930 0.413490881 0.125850120 N 0.139784928 0.086509123 0.874149869 N 0.360215073 0.913490878 0.374149877 O 0.019983327 0.572253601 0.517646550 O 0.881722448 0.716638072 0.733808911 O 0.480016675 0.427746404 0.017646552 O 0.618277554 0.283361927 0.233808911 O 0.980016673 0.072253601 0.982353450 O 0.118277552 0.216638072 0.766191089 O 0.519983324 0.927746404 0.482353449 O 0.381722446 0.783361928 0.266191089 H 0.573121507 0.418711712 0.743928378 H 0.483165958 0.527194683 0.556673176 H 0.688542986 0.296795932 0.564705484 H 0.926878490 0.581288271 0.243928365 H 0.016834028 0.472805317 0.056673178 H 0.811456990 0.703204045 0.064705523 H 0.426878494 0.918711707 0.756071625 H 0.516834043 0.027194679 0.943326828 H 0.311457009 0.796795939 0.935294521 H 0.073121513 0.081288275 0.256071633 H 0.983165970 0.972805318 0.443326822 H 0.188543011 0.203204041 0.435294480 new positions in cart coord (alat unit) C 0.634846760 0.535524888 1.025426749 C 0.868473718 0.669508768 0.202444046 C 0.367366893 1.138041720 1.443521366 C 0.133739936 0.066991939 0.620538658 N 0.862119284 0.706763231 1.030127654 N 0.641201192 0.498270432 0.207144945 N 0.140094364 0.104246405 1.438820446 N 0.361012464 1.100787261 0.615837755 O 0.020027564 0.689584854 0.852028315 O 0.883674275 0.863573002 1.207824085 O 0.481079265 0.515448816 0.029045614 O 0.619646206 0.341460662 0.384841381 O 0.982186090 0.087068022 1.616919798 O 0.118539378 0.261056170 1.261124029 O 0.521134387 1.117965649 0.793937092 O 0.382567447 0.943977494 0.438141324 H 0.574390199 0.504561709 1.224480376 H 0.484235520 0.635287341 0.916264792 H 0.690067181 0.357649090 0.929485693 H 0.928930277 0.700471936 0.401497651 H 0.016871293 0.569746324 0.093282090 H 0.813253274 0.847384547 0.106503053 H 0.427823455 1.107078536 1.244467741 H 0.517978134 0.032770504 1.552683329 H 0.312146468 0.960165930 1.539462429 H 0.073283379 0.097955108 0.421485049 H 0.985342359 1.172263158 0.729700614 H 0.188960380 0.244867710 0.716479656 Ekin = 0.01527342 Ryd T = 41.0 K Etot = -393.57511335 second order charge density extrapolation NEW K-POINTS 0.2494478 0.2074631 0.1518865 0.5000000 0.2494478 0.2074631 -0.1518865 0.5000000 0.2494478 -0.2074631 0.1518865 0.5000000 0.2494478 -0.2074631 -0.1518865 0.5000000 extrapolated charge 96.22227, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 128.32 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 130.00 secs total energy = -393.59079393 ryd estimated scf accuracy < 0.00176731 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 4.0 total cpu time spent up to now is 132.58 secs total energy = -393.59278734 ryd estimated scf accuracy < 0.00538305 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 3.0 total cpu time spent up to now is 134.45 secs total energy = -393.59306900 ryd estimated scf accuracy < 0.00059151 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.16E-07, avg # of iterations = 2.0 total cpu time spent up to now is 135.91 secs total energy = -393.59306374 ryd estimated scf accuracy < 0.00010764 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 3.0 total cpu time spent up to now is 137.89 secs total energy = -393.59309939 ryd estimated scf accuracy < 0.00000315 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.28E-09, avg # of iterations = 3.0 total cpu time spent up to now is 139.67 secs total energy = -393.59309957 ryd estimated scf accuracy < 0.00000090 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.40E-10, avg # of iterations = 4.0 total cpu time spent up to now is 141.51 secs total energy = -393.59309971 ryd estimated scf accuracy < 0.00000031 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.28E-10, avg # of iterations = 4.0 total cpu time spent up to now is 143.24 secs total energy = -393.59309976 ryd estimated scf accuracy < 0.00000002 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.19E-11, avg # of iterations = 3.0 total cpu time spent up to now is 145.28 secs total energy = -393.59309976 ryd estimated scf accuracy < 5.8E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.09E-12, avg # of iterations = 4.0 total cpu time spent up to now is 147.05 secs total energy = -393.59309976 ryd estimated scf accuracy < 2.0E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.10E-12, avg # of iterations = 3.0 total cpu time spent up to now is 148.74 secs total energy = -393.59309976 ryd estimated scf accuracy < 3.4E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.57E-14, avg # of iterations = 4.0 total cpu time spent up to now is 150.83 secs total energy = -393.59309976 ryd estimated scf accuracy < 1.0E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.04E-14, avg # of iterations = 4.0 total cpu time spent up to now is 152.88 secs total energy = -393.59309976 ryd estimated scf accuracy < 1.4E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.04E-14, avg # of iterations = 4.0 total cpu time spent up to now is 154.67 secs End of self-consistent calculation ! total energy = -393.59309976 ryd estimated scf accuracy < 2.0E-13 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00063092 -0.00392647 0.00719392 atom 2 type 1 force = -0.00063097 0.00392627 0.00719402 atom 3 type 1 force = -0.00063092 -0.00392642 -0.00719399 atom 4 type 1 force = 0.00063095 0.00392625 -0.00719398 atom 5 type 3 force = 0.01381171 0.00340471 -0.00838174 atom 6 type 3 force = -0.01381164 -0.00340478 -0.00838155 atom 7 type 3 force = -0.01381165 0.00340461 0.00838183 atom 8 type 3 force = 0.01381162 -0.00340466 0.00838170 atom 9 type 4 force = -0.00578390 -0.00372950 -0.00306791 atom 10 type 4 force = -0.00235323 0.00556176 0.00933265 atom 11 type 4 force = 0.00578387 0.00372952 -0.00306795 atom 12 type 4 force = 0.00235317 -0.00556180 0.00933265 atom 13 type 4 force = 0.00578394 -0.00372950 0.00306785 atom 14 type 4 force = 0.00235317 0.00556189 -0.00933276 atom 15 type 4 force = -0.00578382 0.00372946 0.00306794 atom 16 type 4 force = -0.00235322 -0.00556179 -0.00933268 atom 17 type 2 force = -0.00215540 0.00097609 -0.00027194 atom 18 type 2 force = -0.00124351 0.00219091 -0.00054207 atom 19 type 2 force = -0.00134358 -0.00470299 -0.00339859 atom 20 type 2 force = 0.00215545 -0.00097607 -0.00027179 atom 21 type 2 force = 0.00124355 -0.00219093 -0.00054213 atom 22 type 2 force = 0.00134353 0.00470323 -0.00339875 atom 23 type 2 force = 0.00215541 0.00097607 0.00027197 atom 24 type 2 force = 0.00124349 0.00219090 0.00054206 atom 25 type 2 force = 0.00134357 -0.00470300 0.00339859 atom 26 type 2 force = -0.00215545 -0.00097607 0.00027182 atom 27 type 2 force = -0.00124354 -0.00219092 0.00054211 atom 28 type 2 force = -0.00134353 0.00470324 0.00339874 Total force = 0.047678 Total SCF correction = 0.000001 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 16.76 0.00007614 0.00000000 0.00000000 11.20 0.00 0.00 0.00000000 0.00014424 0.00000000 0.00 21.22 0.00 0.00000000 0.00000000 0.00012138 0.00 0.00 17.86 Entering Dynamics; it = 5 time = 0.00581 pico-seconds new lattice vectors (alat unit) : 1.003107644 0.000000000 0.000000001 0.000000000 1.205872049 0.000000000 0.000000002 0.000000000 1.646986052 new unit-cell volume = 1871.9123 (a.u.)^3 new positions in cryst coord C 0.633466985 0.444299750 0.623152589 C 0.866533013 0.555700234 0.123152587 C 0.366533015 0.944299753 0.876847413 C 0.133466988 0.055700237 0.376847412 N 0.860289447 0.586520797 0.625823779 N 0.639710550 0.413479201 0.125823777 N 0.139710547 0.086520802 0.874176213 N 0.360289452 0.913479199 0.374176220 O 0.019819222 0.572183204 0.517618514 O 0.881504401 0.717048129 0.734317675 O 0.480180789 0.427816806 0.017618513 O 0.618495596 0.282951867 0.234317675 O 0.980180769 0.072183209 0.982381482 O 0.118495591 0.217048134 0.765682325 O 0.519819209 0.927816806 0.482381488 O 0.381504401 0.782951869 0.265682325 H 0.572309275 0.419008280 0.743881433 H 0.483011230 0.527341583 0.556627873 H 0.688330615 0.295801064 0.564198798 H 0.927690723 0.580991715 0.243881458 H 0.016988761 0.472658416 0.056627872 H 0.811669312 0.704198849 0.064198873 H 0.427690730 0.919008272 0.756118576 H 0.516988769 0.027341578 0.943372131 H 0.311669376 0.795801074 0.935801203 H 0.072309281 0.080991719 0.256118546 H 0.983011239 0.972658418 0.443372127 H 0.188330690 0.204198847 0.435801128 new positions in cart coord (alat unit) C 0.635435575 0.535768650 1.026323623 C 0.869225889 0.670103379 0.202830594 C 0.367672070 1.138704678 1.444155459 C 0.133881757 0.067167358 0.620662431 N 0.862962921 0.707269035 1.030723036 N 0.641698543 0.498603012 0.207230007 N 0.140144720 0.104333017 1.439756030 N 0.361409104 1.101539033 0.616263016 O 0.019880814 0.689979732 0.852510473 O 0.884243803 0.864668297 1.209410968 O 0.481673020 0.515892329 0.029017445 O 0.620417660 0.341203747 0.385917944 O 0.983226823 0.087043714 1.617968599 O 0.118863834 0.261732278 1.261068110 O 0.521434623 1.118828354 0.794475583 O 0.382689981 0.944139775 0.437575083 H 0.574087809 0.505270373 1.225162344 H 0.484512258 0.635906475 0.916758343 H 0.690469703 0.356698235 0.929227552 H 0.930573656 0.700601670 0.401669360 H 0.017041556 0.569965572 0.093265315 H 0.814191691 0.849173709 0.105734650 H 0.429019842 1.108206388 1.245316748 H 0.518595387 0.032970445 1.553720741 H 0.312637935 0.959634272 1.541251529 H 0.072533993 0.097665650 0.421823673 H 0.986066089 1.172901600 0.730227709 H 0.188915955 0.246237682 0.717758380 Ekin = 0.01726702 Ryd T = 46.4 K Etot = -393.57583275 second order charge density extrapolation NEW K-POINTS 0.2492255 0.2073188 0.1517924 0.5000000 0.2492255 0.2073188 -0.1517924 0.5000000 0.2492255 -0.2073188 0.1517924 0.5000000 0.2492255 -0.2073188 -0.1517924 0.5000000 extrapolated charge 96.22671, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 161.83 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 163.59 secs total energy = -393.59123746 ryd estimated scf accuracy < 0.00220205 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.29E-06, avg # of iterations = 4.0 total cpu time spent up to now is 166.11 secs total energy = -393.59357151 ryd estimated scf accuracy < 0.00549507 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.29E-06, avg # of iterations = 3.0 total cpu time spent up to now is 167.88 secs total energy = -393.59394127 ryd estimated scf accuracy < 0.00059179 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.16E-07, avg # of iterations = 3.0 total cpu time spent up to now is 169.38 secs total energy = -393.59388242 ryd estimated scf accuracy < 0.00026568 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.77E-07, avg # of iterations = 4.0 total cpu time spent up to now is 171.32 secs total energy = -393.59392106 ryd estimated scf accuracy < 0.00001031 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 173.06 secs total energy = -393.59392392 ryd estimated scf accuracy < 0.00000048 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.96E-10, avg # of iterations = 4.0 total cpu time spent up to now is 175.30 secs total energy = -393.59392412 ryd estimated scf accuracy < 0.00000026 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 177.08 secs total energy = -393.59392414 ryd estimated scf accuracy < 0.00000006 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.53E-11, avg # of iterations = 3.0 total cpu time spent up to now is 178.83 secs total energy = -393.59392416 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.32E-11, avg # of iterations = 4.0 total cpu time spent up to now is 180.56 secs total energy = -393.59392416 ryd estimated scf accuracy < 7.5E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.83E-12, avg # of iterations = 3.0 total cpu time spent up to now is 182.19 secs total energy = -393.59392416 ryd estimated scf accuracy < 2.3E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.42E-13, avg # of iterations = 4.0 total cpu time spent up to now is 184.47 secs total energy = -393.59392416 ryd estimated scf accuracy < 1.8E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.83E-13, avg # of iterations = 4.0 total cpu time spent up to now is 186.11 secs End of self-consistent calculation ! total energy = -393.59392416 ryd estimated scf accuracy < 4.0E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00086216 -0.00812541 0.00018767 atom 2 type 1 force = -0.00086194 0.00812497 0.00018812 atom 3 type 1 force = -0.00086214 -0.00812535 -0.00018744 atom 4 type 1 force = 0.00086194 0.00812491 -0.00018806 atom 5 type 3 force = 0.01336589 0.00853978 -0.00014865 atom 6 type 3 force = -0.01336590 -0.00853984 -0.00014879 atom 7 type 3 force = -0.01336579 0.00853999 0.00014861 atom 8 type 3 force = 0.01336573 -0.00854008 0.00014851 atom 9 type 4 force = -0.00710898 -0.00223178 -0.00010324 atom 10 type 4 force = -0.00251517 -0.00323946 -0.00183145 atom 11 type 4 force = 0.00710885 0.00223175 -0.00010333 atom 12 type 4 force = 0.00251517 0.00323947 -0.00183145 atom 13 type 4 force = 0.00710915 -0.00223191 0.00010333 atom 14 type 4 force = 0.00251512 -0.00323921 0.00183119 atom 15 type 4 force = -0.00710902 0.00223180 0.00010331 atom 16 type 4 force = -0.00251504 0.00323926 0.00183135 atom 17 type 2 force = -0.00118416 0.00057900 -0.00015572 atom 18 type 2 force = 0.00163168 0.00050010 0.00106983 atom 19 type 2 force = -0.00347558 0.00380047 0.00174460 atom 20 type 2 force = 0.00118414 -0.00057906 -0.00015611 atom 21 type 2 force = -0.00163166 -0.00050004 0.00106981 atom 22 type 2 force = 0.00347557 -0.00379991 0.00174424 atom 23 type 2 force = 0.00118417 0.00057898 0.00015587 atom 24 type 2 force = -0.00163179 0.00050003 -0.00106981 atom 25 type 2 force = 0.00347559 0.00380058 -0.00174456 atom 26 type 2 force = -0.00118415 -0.00057905 0.00015612 atom 27 type 2 force = 0.00163168 -0.00050006 -0.00106975 atom 28 type 2 force = -0.00347551 -0.00379993 -0.00174419 Total force = 0.041448 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 8.73 0.00004959 0.00000000 0.00000000 7.30 0.00 0.00 0.00000000 0.00007268 0.00000000 0.00 10.69 0.00 0.00000000 0.00000000 0.00005570 0.00 0.00 8.19 Entering Dynamics; it = 6 time = 0.00726 pico-seconds new lattice vectors (alat unit) : 1.004053526 0.000000000 0.000000002 0.000000000 1.206774086 0.000000000 0.000000003 0.000000000 1.648043526 new unit-cell volume = 1876.2829 (a.u.)^3 new positions in cryst coord C 0.633488040 0.444131763 0.623148772 C 0.866511963 0.555868221 0.123148778 C 0.366511961 0.944131776 0.876851233 C 0.133488039 0.055868222 0.376851222 N 0.860441630 0.586607371 0.625828851 N 0.639558366 0.413392627 0.125828847 N 0.139558366 0.086607377 0.874171141 N 0.360441633 0.913392623 0.374171148 O 0.019600228 0.572127686 0.517618506 O 0.881496599 0.717031700 0.734306713 O 0.480399793 0.427872326 0.017618503 O 0.618503397 0.282968296 0.234306714 O 0.980399754 0.072127692 0.982381492 O 0.118503392 0.217031706 0.765693286 O 0.519600204 0.927872326 0.482381498 O 0.381496600 0.782968298 0.265693286 H 0.571400830 0.419380397 0.743808007 H 0.483140868 0.527338666 0.556676783 H 0.688121299 0.296077267 0.564304189 H 0.928599097 0.580619582 0.243807847 H 0.016859123 0.472661336 0.056676782 H 0.811878628 0.703922674 0.064304251 H 0.428599173 0.919380370 0.756192072 H 0.516859124 0.027338658 0.943323222 H 0.311878693 0.796077283 0.935695814 H 0.071400903 0.080619590 0.256192165 H 0.983140878 0.972661337 0.443323220 H 0.188121377 0.203922671 0.435695753 new positions in cart coord (alat unit) C 0.636055902 0.535966702 1.026976301 C 0.870024392 0.670807364 0.202954547 C 0.367997629 1.139353760 1.445088999 C 0.134029137 0.067420322 0.621067217 N 0.863929455 0.707902573 1.031393187 N 0.642150833 0.498871510 0.207371418 N 0.140124072 0.104515539 1.440672090 N 0.361902693 1.102258547 0.616650339 O 0.019679679 0.690428866 0.853057828 O 0.885069771 0.865295274 1.210169426 O 0.482347106 0.516345235 0.029036060 O 0.621010518 0.341478807 0.386147664 O 0.984373833 0.087041829 1.619007459 O 0.118983751 0.261908238 1.261895863 O 0.521706419 1.119732278 0.794985705 O 0.383043007 0.944865851 0.437874100 H 0.573717020 0.506097395 1.225827971 H 0.485099294 0.636378637 0.917427568 H 0.690910618 0.357298373 0.929997867 H 0.932363198 0.700676665 0.401805945 H 0.016927462 0.570395451 0.093405803 H 0.815169600 0.849475641 0.105976206 H 0.430336513 1.109484406 1.246237450 H 0.518954228 0.032991584 1.554637730 H 0.313142904 0.960685435 1.542067429 H 0.071690329 0.097289632 0.422215838 H 0.987126067 1.173782495 0.730615964 H 0.188883934 0.246088595 0.718045565 Ekin = 0.00662956 Ryd T = 42.0 K Etot = -393.58729460 second order charge density extrapolation NEW K-POINTS 0.2489907 0.2071639 0.1516950 0.5000000 0.2489907 0.2071639 -0.1516950 0.5000000 0.2489907 -0.2071639 0.1516950 0.5000000 0.2489907 -0.2071639 -0.1516950 0.5000000 extrapolated charge 96.23067, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 191.49 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 193.16 secs total energy = -393.59231915 ryd estimated scf accuracy < 0.00139080 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 4.0 total cpu time spent up to now is 195.69 secs total energy = -393.59433116 ryd estimated scf accuracy < 0.00512256 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 2.0 total cpu time spent up to now is 197.37 secs total energy = -393.59445227 ryd estimated scf accuracy < 0.00074274 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.74E-07, avg # of iterations = 2.0 total cpu time spent up to now is 198.79 secs total energy = -393.59444373 ryd estimated scf accuracy < 0.00013175 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 3.0 total cpu time spent up to now is 200.86 secs total energy = -393.59449215 ryd estimated scf accuracy < 0.00001818 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 3.0 total cpu time spent up to now is 202.46 secs total energy = -393.59449401 ryd estimated scf accuracy < 0.00000143 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 2.0 total cpu time spent up to now is 204.13 secs total energy = -393.59449433 ryd estimated scf accuracy < 0.00000006 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.11E-11, avg # of iterations = 4.0 total cpu time spent up to now is 206.29 secs total energy = -393.59449434 ryd estimated scf accuracy < 0.00000003 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.82E-11, avg # of iterations = 3.0 total cpu time spent up to now is 208.31 secs total energy = -393.59449435 ryd estimated scf accuracy < 0.00000001 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.32E-11, avg # of iterations = 4.0 total cpu time spent up to now is 209.94 secs total energy = -393.59449435 ryd estimated scf accuracy < 2.8E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.91E-12, avg # of iterations = 3.0 total cpu time spent up to now is 211.88 secs total energy = -393.59449435 ryd estimated scf accuracy < 6.6E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.90E-13, avg # of iterations = 3.0 total cpu time spent up to now is 213.58 secs total energy = -393.59449435 ryd estimated scf accuracy < 1.8E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.92E-14, avg # of iterations = 4.0 total cpu time spent up to now is 215.74 secs total energy = -393.59449435 ryd estimated scf accuracy < 2.3E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.92E-14, avg # of iterations = 4.0 total cpu time spent up to now is 217.43 secs End of self-consistent calculation ! total energy = -393.59449435 ryd estimated scf accuracy < 1.6E-13 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00029957 -0.00339129 0.00220349 atom 2 type 1 force = 0.00029906 0.00339081 0.00220209 atom 3 type 1 force = 0.00029931 -0.00339131 -0.00220296 atom 4 type 1 force = -0.00029905 0.00339080 -0.00220203 atom 5 type 3 force = 0.01079566 0.00687785 0.00062969 atom 6 type 3 force = -0.01079555 -0.00687792 0.00062979 atom 7 type 3 force = -0.01079582 0.00687773 -0.00062938 atom 8 type 3 force = 0.01079560 -0.00687776 -0.00062959 atom 9 type 4 force = -0.00679279 -0.00174392 0.00026765 atom 10 type 4 force = -0.00217719 -0.00373432 -0.00284063 atom 11 type 4 force = 0.00679266 0.00174388 0.00026758 atom 12 type 4 force = 0.00217715 0.00373435 -0.00284070 atom 13 type 4 force = 0.00679287 -0.00174390 -0.00026778 atom 14 type 4 force = 0.00217724 -0.00373437 0.00284060 atom 15 type 4 force = -0.00679265 0.00174383 -0.00026764 atom 16 type 4 force = -0.00217715 0.00373434 0.00284065 atom 17 type 2 force = 0.00016233 0.00035765 -0.00127850 atom 18 type 2 force = 0.00251326 0.00013218 0.00101976 atom 19 type 2 force = -0.00258147 0.00135642 0.00076873 atom 20 type 2 force = -0.00016177 -0.00035744 -0.00127669 atom 21 type 2 force = -0.00251322 -0.00013220 0.00101968 atom 22 type 2 force = 0.00258144 -0.00135603 0.00076845 atom 23 type 2 force = -0.00016214 0.00035760 0.00127777 atom 24 type 2 force = -0.00251319 0.00013226 -0.00101972 atom 25 type 2 force = 0.00258146 0.00135641 -0.00076872 atom 26 type 2 force = 0.00016174 -0.00035743 0.00127657 atom 27 type 2 force = 0.00251323 -0.00013219 -0.00101971 atom 28 type 2 force = -0.00258144 -0.00135603 -0.00076847 Total force = 0.033163 Total SCF correction = 0.000001 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 7.65 0.00003704 0.00000000 0.00000000 5.45 0.00 0.00 0.00000000 0.00007200 0.00000000 0.00 10.59 0.00 0.00000000 0.00000000 0.00004691 0.00 0.00 6.90 Entering Dynamics; it = 7 time = 0.00871 pico-seconds new lattice vectors (alat unit) : 1.005038351 0.000000000 0.000000003 0.000000000 1.207738472 0.000000000 0.000000005 0.000000000 1.649130645 new unit-cell volume = 1880.8641 (a.u.)^3 new positions in cryst coord C 0.633471230 0.443998216 0.623217492 C 0.866528753 0.556001810 0.123217483 C 0.366528759 0.943998218 0.876782525 C 0.133471249 0.056001811 0.376782518 N 0.860673962 0.586730584 0.625837793 N 0.639326037 0.413269412 0.125837791 N 0.139326033 0.086730588 0.874162204 N 0.360673963 0.913269411 0.374162207 O 0.019336784 0.572071726 0.517625136 O 0.881471981 0.716995827 0.734286378 O 0.480663245 0.427928288 0.017625131 O 0.618528015 0.283004169 0.234286378 O 0.980663190 0.072071735 0.982374859 O 0.118528010 0.216995834 0.765713620 O 0.519336750 0.927928287 0.482374868 O 0.381471982 0.783004169 0.265713621 H 0.571453331 0.419426019 0.743666738 H 0.483532243 0.527350127 0.556769425 H 0.687530472 0.296307312 0.564403928 H 0.928546594 0.580573822 0.243666333 H 0.016467752 0.472649871 0.056769416 H 0.812469435 0.703692709 0.064403948 H 0.428546668 0.919426047 0.756333418 H 0.516467751 0.027350131 0.943230582 H 0.312469523 0.796307327 0.935596075 H 0.071453406 0.080573825 0.256333684 H 0.983532249 0.972649874 0.443230583 H 0.187530574 0.203692709 0.435596054 new positions in cart coord (alat unit) C 0.636662883 0.536233727 1.027767067 C 0.870894630 0.671504776 0.203201731 C 0.368375464 1.140102965 1.445928932 C 0.134143726 0.067635542 0.621363598 N 0.865010342 0.708617099 1.032088286 N 0.642547186 0.499121368 0.207522960 N 0.140028011 0.104747867 1.441607679 N 0.362491166 1.102990603 0.617042363 O 0.019434212 0.690913032 0.853631475 O 0.885913150 0.865943445 1.210934171 O 0.483084995 0.516825457 0.029066146 O 0.621644377 0.341795022 0.386368848 O 0.985604120 0.087043807 1.620064487 O 0.119125200 0.262074217 1.262761797 O 0.521953353 1.120694691 0.795499178 O 0.383393973 0.945664259 0.438196476 H 0.574332517 0.506556940 1.226403609 H 0.485968451 0.636901036 0.918185522 H 0.690994494 0.357861740 0.930775816 H 0.933224939 0.701181340 0.401837620 H 0.016550722 0.570837433 0.093620183 H 0.816562941 0.849876756 0.106210526 H 0.430705841 1.110426208 1.247292619 H 0.519069901 0.033031806 1.555510459 H 0.314043859 0.961730994 1.542920160 H 0.071813414 0.097312108 0.422727734 H 0.988487632 1.174706672 0.730945140 H 0.188475421 0.246007521 0.718354801 Ekin = 0.00344290 Ryd T = 37.0 K Etot = -393.59105145 second order charge density extrapolation NEW K-POINTS 0.2487467 0.2069985 0.1515950 0.5000000 0.2487467 0.2069985 -0.1515950 0.5000000 0.2487467 -0.2069985 0.1515950 0.5000000 0.2487467 -0.2069985 -0.1515950 0.5000000 extrapolated charge 96.24017, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 222.91 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 224.56 secs total energy = -393.59237597 ryd estimated scf accuracy < 0.00184659 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.92E-06, avg # of iterations = 4.0 total cpu time spent up to now is 227.16 secs total energy = -393.59477053 ryd estimated scf accuracy < 0.00600849 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.92E-06, avg # of iterations = 2.0 total cpu time spent up to now is 228.84 secs total energy = -393.59511414 ryd estimated scf accuracy < 0.00075868 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.90E-07, avg # of iterations = 1.0 total cpu time spent up to now is 230.04 secs total energy = -393.59495284 ryd estimated scf accuracy < 0.00035542 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.70E-07, avg # of iterations = 3.0 total cpu time spent up to now is 231.85 secs total energy = -393.59504187 ryd estimated scf accuracy < 0.00000413 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.31E-09, avg # of iterations = 3.0 total cpu time spent up to now is 233.92 secs total energy = -393.59504297 ryd estimated scf accuracy < 0.00000413 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.30E-09, avg # of iterations = 2.0 total cpu time spent up to now is 235.22 secs total energy = -393.59504236 ryd estimated scf accuracy < 0.00000165 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 3.0 total cpu time spent up to now is 236.99 secs total energy = -393.59504261 ryd estimated scf accuracy < 0.00000015 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 3.0 total cpu time spent up to now is 238.94 secs total energy = -393.59504263 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.50E-11, avg # of iterations = 3.0 total cpu time spent up to now is 240.63 secs total energy = -393.59504264 ryd estimated scf accuracy < 2.6E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.69E-12, avg # of iterations = 2.0 total cpu time spent up to now is 242.10 secs total energy = -393.59504264 ryd estimated scf accuracy < 5.8E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 243.86 secs total energy = -393.59504264 ryd estimated scf accuracy < 7.1E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.38E-14, avg # of iterations = 4.0 total cpu time spent up to now is 245.67 secs total energy = -393.59504264 ryd estimated scf accuracy < 2.7E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.79E-14, avg # of iterations = 4.0 total cpu time spent up to now is 247.38 secs End of self-consistent calculation ! total energy = -393.59504264 ryd estimated scf accuracy < 8.5E-13 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00090247 0.00056799 0.00187699 atom 2 type 1 force = -0.00090356 -0.00056888 0.00187304 atom 3 type 1 force = -0.00090280 0.00056836 -0.00187585 atom 4 type 1 force = 0.00090361 -0.00056889 -0.00187294 atom 5 type 3 force = 0.00734212 0.00427078 0.00123546 atom 6 type 3 force = -0.00734196 -0.00427068 0.00123551 atom 7 type 3 force = -0.00734232 0.00427067 -0.00123513 atom 8 type 3 force = 0.00734193 -0.00427069 -0.00123558 atom 9 type 4 force = -0.00581999 -0.00110105 0.00010694 atom 10 type 4 force = -0.00155131 -0.00365680 -0.00336193 atom 11 type 4 force = 0.00581987 0.00110098 0.00010689 atom 12 type 4 force = 0.00155130 0.00365685 -0.00336195 atom 13 type 4 force = 0.00582008 -0.00110104 -0.00010701 atom 14 type 4 force = 0.00155140 -0.00365690 0.00336195 atom 15 type 4 force = -0.00581984 0.00110098 -0.00010690 atom 16 type 4 force = -0.00155131 0.00365682 0.00336195 atom 17 type 2 force = -0.00010379 0.00017170 0.00019171 atom 18 type 2 force = 0.00222351 0.00032881 0.00096852 atom 19 type 2 force = -0.00134929 -0.00067244 -0.00026000 atom 20 type 2 force = 0.00010500 -0.00017095 0.00019597 atom 21 type 2 force = -0.00222367 -0.00032867 0.00096834 atom 22 type 2 force = 0.00134936 0.00067244 -0.00026009 atom 23 type 2 force = 0.00010417 0.00017150 -0.00019317 atom 24 type 2 force = -0.00222353 0.00032884 -0.00096846 atom 25 type 2 force = 0.00134924 -0.00067256 0.00026008 atom 26 type 2 force = -0.00010503 -0.00017092 -0.00019611 atom 27 type 2 force = 0.00222368 -0.00032867 -0.00096833 atom 28 type 2 force = -0.00134935 0.00067244 0.00026010 Total force = 0.024406 Total SCF correction = 0.000002 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 7.72 0.00003317 0.00000000 0.00000000 4.88 0.00 0.00 0.00000000 0.00007147 0.00000000 0.00 10.51 0.00 0.00000000 0.00000000 0.00005282 0.00 0.00 7.77 Entering Dynamics; it = 8 time = 0.01016 pico-seconds new lattice vectors (alat unit) : 1.006058259 0.000000000 0.000000006 0.000000000 1.208764774 0.000000000 0.000000010 0.000000000 1.650251235 new unit-cell volume = 1885.6531 (a.u.)^3 new positions in cryst coord C 0.633498863 0.444017102 0.623249622 C 0.866501172 0.555982949 0.123249436 C 0.366501148 0.944017095 0.876750455 C 0.133498829 0.055982952 0.376750570 N 0.860960860 0.586869010 0.625868297 N 0.639039139 0.413130987 0.125868297 N 0.139039128 0.086869009 0.874131708 N 0.360960857 0.913130987 0.374131700 O 0.019034026 0.572024536 0.517628409 O 0.881445406 0.716942354 0.734249953 O 0.480966011 0.427975477 0.017628403 O 0.618554590 0.283057642 0.234249953 O 0.980965940 0.072024547 0.982371584 O 0.118554587 0.216942361 0.765750045 O 0.519033983 0.927975477 0.482371596 O 0.381445407 0.783057642 0.265750046 H 0.571443384 0.419430599 0.743687536 H 0.484130789 0.527427340 0.556929376 H 0.687094865 0.296086898 0.564338943 H 0.928556613 0.580569281 0.243687285 H 0.015869172 0.472572695 0.056929333 H 0.812905086 0.703913123 0.064338942 H 0.428556637 0.919430616 0.756312569 H 0.515869201 0.027427351 0.943070641 H 0.312905057 0.796086901 0.935661072 H 0.071443386 0.080569286 0.256312728 H 0.984130832 0.972572697 0.443070666 H 0.187094932 0.203913123 0.435661059 new positions in cart coord (alat unit) C 0.637336770 0.536712232 1.028518462 C 0.871750662 0.672052603 0.203392540 C 0.368721516 1.141094611 1.446858524 C 0.134307603 0.067670220 0.621733095 N 0.866176791 0.709386586 1.032839935 N 0.642910605 0.499378184 0.207714316 N 0.139881472 0.105004198 1.442536931 N 0.363147655 1.103760571 0.617411303 O 0.019149345 0.691443109 0.854216922 O 0.886785438 0.866614663 1.211696897 O 0.483879828 0.517321681 0.029091297 O 0.622301956 0.342150107 0.386571278 O 0.986908896 0.087060736 1.621159925 O 0.119272829 0.262232284 1.263679958 O 0.522178431 1.121704068 0.796034325 O 0.383756305 0.946532494 0.438554343 H 0.574905344 0.506992933 1.227271278 H 0.487063784 0.637535590 0.919073394 H 0.691257470 0.357899412 0.931301041 H 0.934182052 0.701771696 0.402145249 H 0.015965312 0.571229227 0.093947703 H 0.817829877 0.850865387 0.106175425 H 0.431152953 1.111375340 1.248105753 H 0.518994480 0.033153216 1.556303493 H 0.314800727 0.962281803 1.544075841 H 0.071876211 0.097389314 0.422980396 H 0.990092956 1.175611616 0.731177921 H 0.188228406 0.246483000 0.718950202 Ekin = 0.00372974 Ryd T = 33.7 K Etot = -393.59131290 second order charge density extrapolation NEW K-POINTS 0.2484946 0.2068227 0.1514921 0.5000000 0.2484946 0.2068227 -0.1514921 0.5000000 0.2484946 -0.2068227 0.1514921 0.5000000 0.2484946 -0.2068227 -0.1514921 0.5000000 extrapolated charge 96.25092, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 252.83 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 254.47 secs total energy = -393.59257952 ryd estimated scf accuracy < 0.00205381 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.14E-06, avg # of iterations = 3.0 total cpu time spent up to now is 256.80 secs total energy = -393.59524103 ryd estimated scf accuracy < 0.00613698 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.14E-06, avg # of iterations = 2.0 total cpu time spent up to now is 258.42 secs total energy = -393.59549790 ryd estimated scf accuracy < 0.00079122 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.24E-07, avg # of iterations = 1.0 total cpu time spent up to now is 259.62 secs total energy = -393.59545982 ryd estimated scf accuracy < 0.00020812 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 3.0 total cpu time spent up to now is 261.51 secs total energy = -393.59551036 ryd estimated scf accuracy < 0.00001295 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 2.0 total cpu time spent up to now is 262.79 secs total energy = -393.59551085 ryd estimated scf accuracy < 0.00001299 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 1.0 total cpu time spent up to now is 263.99 secs total energy = -393.59550255 ryd estimated scf accuracy < 0.00001317 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 3.0 total cpu time spent up to now is 265.89 secs total energy = -393.59550713 ryd estimated scf accuracy < 0.00000414 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.31E-09, avg # of iterations = 2.0 total cpu time spent up to now is 267.20 secs total energy = -393.59550636 ryd estimated scf accuracy < 0.00000307 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.20E-09, avg # of iterations = 2.0 total cpu time spent up to now is 268.51 secs total energy = -393.59550632 ryd estimated scf accuracy < 0.00000080 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.30E-10, avg # of iterations = 3.0 total cpu time spent up to now is 270.33 secs total energy = -393.59550633 ryd estimated scf accuracy < 0.00000035 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.69E-10, avg # of iterations = 3.0 total cpu time spent up to now is 272.18 secs total energy = -393.59550636 ryd estimated scf accuracy < 0.00000013 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 2.0 total cpu time spent up to now is 273.54 secs total energy = -393.59550637 ryd estimated scf accuracy < 0.00000002 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.59E-11, avg # of iterations = 3.0 total cpu time spent up to now is 275.49 secs total energy = -393.59550637 ryd estimated scf accuracy < 2.6E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.74E-12, avg # of iterations = 3.2 total cpu time spent up to now is 276.99 secs total energy = -393.59550637 ryd estimated scf accuracy < 1.3E-09 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.38E-12, avg # of iterations = 4.0 total cpu time spent up to now is 279.33 secs total energy = -393.59550637 ryd estimated scf accuracy < 3.6E-09 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.38E-12, avg # of iterations = 3.0 total cpu time spent up to now is 281.01 secs total energy = -393.59550637 ryd estimated scf accuracy < 3.7E-10 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.83E-13, avg # of iterations = 3.0 total cpu time spent up to now is 282.47 secs total energy = -393.59550637 ryd estimated scf accuracy < 8.8E-11 ryd iteration # 19 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.21E-14, avg # of iterations = 2.8 total cpu time spent up to now is 283.92 secs total energy = -393.59550637 ryd estimated scf accuracy < 3.5E-11 ryd iteration # 20 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.60E-14, avg # of iterations = 1.8 total cpu time spent up to now is 285.21 secs total energy = -393.59550637 ryd estimated scf accuracy < 1.3E-11 ryd iteration # 21 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.35E-14, avg # of iterations = 3.0 total cpu time spent up to now is 287.03 secs End of self-consistent calculation ! total energy = -393.59550637 ryd estimated scf accuracy < 1.7E-13 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00337949 -0.00114689 0.00265047 atom 2 type 1 force = -0.00338031 0.00114601 0.00265160 atom 3 type 1 force = -0.00337985 -0.00114670 -0.00265082 atom 4 type 1 force = 0.00338035 0.00114601 -0.00265161 atom 5 type 3 force = 0.00348848 0.00131864 0.00135012 atom 6 type 3 force = -0.00348821 -0.00131850 0.00134966 atom 7 type 3 force = -0.00348847 0.00131878 -0.00135007 atom 8 type 3 force = 0.00348824 -0.00131848 -0.00134959 atom 9 type 4 force = -0.00434568 -0.00039412 -0.00027321 atom 10 type 4 force = -0.00067007 -0.00301662 -0.00326880 atom 11 type 4 force = 0.00434532 0.00039398 -0.00027324 atom 12 type 4 force = 0.00067018 0.00301688 -0.00326884 atom 13 type 4 force = 0.00434566 -0.00039417 0.00027323 atom 14 type 4 force = 0.00067016 -0.00301681 0.00326886 atom 15 type 4 force = -0.00434533 0.00039397 0.00027322 atom 16 type 4 force = -0.00067020 0.00301687 0.00326881 atom 17 type 2 force = 0.00037302 0.00042130 -0.00067813 atom 18 type 2 force = 0.00086814 0.00120626 0.00005863 atom 19 type 2 force = -0.00140862 0.00163181 0.00090635 atom 20 type 2 force = -0.00037263 -0.00042095 -0.00067717 atom 21 type 2 force = -0.00086751 -0.00120668 0.00005784 atom 22 type 2 force = 0.00140840 -0.00163111 0.00090575 atom 23 type 2 force = -0.00037294 0.00042121 0.00067783 atom 24 type 2 force = -0.00086795 0.00120638 -0.00005833 atom 25 type 2 force = 0.00140863 0.00163166 -0.00090616 atom 26 type 2 force = 0.00037262 -0.00042094 0.00067714 atom 27 type 2 force = 0.00086749 -0.00120668 -0.00005780 atom 28 type 2 force = -0.00140842 -0.00163111 -0.00090573 Total force = 0.018254 Total SCF correction = 0.000001 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 6.98 0.00003360 0.00000000 0.00000000 4.94 0.00 0.00 0.00000000 0.00005884 0.00000000 0.00 8.66 0.00 0.00000000 0.00000000 0.00004999 0.00 0.00 7.35 Entering Dynamics; it = 9 time = 0.01162 pico-seconds new lattice vectors (alat unit) : 1.007113896 0.000000000 0.000000010 0.000000000 1.209842119 0.000000001 0.000000017 0.000000001 1.651403548 new unit-cell volume = 1890.6333 (a.u.)^3 new positions in cryst coord C 0.633562806 0.443997869 0.623279187 C 0.866437372 0.556002124 0.123278944 C 0.366437256 0.943997881 0.876720912 C 0.133562625 0.056002125 0.376721065 N 0.861269867 0.586964020 0.625943686 N 0.638730120 0.413035975 0.125943669 N 0.138730123 0.086964031 0.874056321 N 0.361269878 0.913035977 0.374056333 O 0.018703660 0.572000539 0.517615081 O 0.881428738 0.716876497 0.734197185 O 0.481296382 0.427999468 0.017615072 O 0.618571261 0.283123504 0.234197186 O 0.981296298 0.072000547 0.982384913 O 0.118571256 0.216876501 0.765802812 O 0.518703611 0.927999467 0.482384926 O 0.381428736 0.783123503 0.265802812 H 0.571469848 0.419451465 0.743658153 H 0.484443780 0.527832923 0.556933273 H 0.686955496 0.296253523 0.564405507 H 0.928530155 0.580548423 0.243657897 H 0.015556663 0.472167224 0.056933027 H 0.813044496 0.703746500 0.064405492 H 0.428530173 0.919451480 0.756341955 H 0.515556345 0.027832902 0.943066820 H 0.313044413 0.796253497 0.935594526 H 0.071469843 0.080548428 0.256342116 H 0.984443332 0.972167229 0.443066982 H 0.186955521 0.203746502 0.435594511 new positions in cart coord (alat unit) C 0.638069917 0.537167324 1.029285468 C 0.872601120 0.672674788 0.203583295 C 0.369044067 1.142088398 1.447820030 C 0.134512782 0.067753730 0.622118504 N 0.867396862 0.710133795 1.033685633 N 0.643273982 0.499708320 0.207983828 N 0.139717049 0.105212749 1.443419712 N 0.363839921 1.104629381 0.617717960 O 0.018836725 0.692030344 0.854791381 O 0.887699143 0.867307381 1.212455845 O 0.484720275 0.517811784 0.029089597 O 0.622971716 0.342534740 0.386754070 O 0.988277154 0.087109296 1.622313941 O 0.119414773 0.262386327 1.264649483 O 0.522393623 1.122732842 0.796612185 O 0.384142185 0.947455798 0.438947712 H 0.575535238 0.507470050 1.228079718 H 0.487890072 0.638594502 0.919721588 H 0.691842435 0.358419990 0.932061264 H 0.935135626 0.702371935 0.402377526 H 0.015667333 0.571247794 0.094019404 H 0.818828411 0.851422158 0.106359467 H 0.431578705 1.112391127 1.249025793 H 0.519223975 0.033673418 1.557383897 H 0.315271395 0.963341019 1.545044123 H 0.071978277 0.097450882 0.423324280 H 0.991446567 1.176168860 0.731682397 H 0.188285511 0.246501100 0.719342324 Ekin = 0.00402704 Ryd T = 31.3 K Etot = -393.59147933 second order charge density extrapolation NEW K-POINTS 0.2482341 0.2066385 0.1513864 0.5000000 0.2482341 0.2066385 -0.1513864 0.5000000 0.2482341 -0.2066385 0.1513864 0.5000000 0.2482341 -0.2066385 -0.1513864 0.5000000 extrapolated charge 96.25942, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 292.45 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 294.09 secs total energy = -393.59281985 ryd estimated scf accuracy < 0.00206855 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 4.0 total cpu time spent up to now is 296.64 secs total energy = -393.59562808 ryd estimated scf accuracy < 0.00654323 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 2.0 total cpu time spent up to now is 298.26 secs total energy = -393.59592876 ryd estimated scf accuracy < 0.00087842 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.15E-07, avg # of iterations = 1.0 total cpu time spent up to now is 299.46 secs total energy = -393.59583769 ryd estimated scf accuracy < 0.00032576 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.39E-07, avg # of iterations = 3.0 total cpu time spent up to now is 301.23 secs total energy = -393.59589029 ryd estimated scf accuracy < 0.00002580 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.69E-08, avg # of iterations = 2.0 total cpu time spent up to now is 302.55 secs total energy = -393.59588519 ryd estimated scf accuracy < 0.00002040 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 2.0 total cpu time spent up to now is 303.90 secs total energy = -393.59588346 ryd estimated scf accuracy < 0.00000509 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.31E-09, avg # of iterations = 3.0 total cpu time spent up to now is 305.81 secs total energy = -393.59588514 ryd estimated scf accuracy < 0.00000080 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.34E-10, avg # of iterations = 2.0 total cpu time spent up to now is 307.29 secs total energy = -393.59588517 ryd estimated scf accuracy < 0.00000034 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.58E-10, avg # of iterations = 2.0 total cpu time spent up to now is 308.62 secs total energy = -393.59588511 ryd estimated scf accuracy < 0.00000019 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 2.0 total cpu time spent up to now is 310.12 secs total energy = -393.59588512 ryd estimated scf accuracy < 0.00000003 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.02E-11, avg # of iterations = 2.0 total cpu time spent up to now is 311.69 secs total energy = -393.59588512 ryd estimated scf accuracy < 2.8E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.91E-12, avg # of iterations = 3.0 total cpu time spent up to now is 313.35 secs total energy = -393.59588512 ryd estimated scf accuracy < 4.3E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.46E-13, avg # of iterations = 3.2 total cpu time spent up to now is 315.11 secs total energy = -393.59588512 ryd estimated scf accuracy < 2.1E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.21E-13, avg # of iterations = 4.0 total cpu time spent up to now is 316.96 secs total energy = -393.59588512 ryd estimated scf accuracy < 3.9E-11 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.08E-14, avg # of iterations = 4.0 total cpu time spent up to now is 318.71 secs total energy = -393.59588512 ryd estimated scf accuracy < 1.4E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.46E-14, avg # of iterations = 4.0 total cpu time spent up to now is 320.38 secs End of self-consistent calculation ! total energy = -393.59588512 ryd estimated scf accuracy < 9.0E-13 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00319548 0.00148881 0.00261092 atom 2 type 1 force = -0.00319559 -0.00148979 0.00261153 atom 3 type 1 force = -0.00319576 0.00148880 -0.00261099 atom 4 type 1 force = 0.00319562 -0.00148978 -0.00261150 atom 5 type 3 force = -0.00027397 -0.00142912 0.00072778 atom 6 type 3 force = 0.00027510 0.00142904 0.00072728 atom 7 type 3 force = 0.00027417 -0.00142903 -0.00072756 atom 8 type 3 force = -0.00027523 0.00142887 -0.00072755 atom 9 type 4 force = -0.00304037 0.00018271 -0.00038133 atom 10 type 4 force = 0.00027948 -0.00212833 -0.00270414 atom 11 type 4 force = 0.00303981 -0.00018279 -0.00038149 atom 12 type 4 force = -0.00027942 0.00212877 -0.00270432 atom 13 type 4 force = 0.00304039 0.00018271 0.00038127 atom 14 type 4 force = -0.00027941 -0.00212850 0.00270423 atom 15 type 4 force = -0.00303978 -0.00018276 0.00038158 atom 16 type 4 force = 0.00027943 0.00212884 0.00270443 atom 17 type 2 force = 0.00058863 0.00055155 -0.00107612 atom 18 type 2 force = 0.00211986 0.00013596 0.00099545 atom 19 type 2 force = -0.00112624 0.00126368 0.00056491 atom 20 type 2 force = -0.00058818 -0.00055136 -0.00107553 atom 21 type 2 force = -0.00212070 -0.00013586 0.00099570 atom 22 type 2 force = 0.00112612 -0.00126326 0.00056447 atom 23 type 2 force = -0.00058850 0.00055150 0.00107593 atom 24 type 2 force = -0.00212007 0.00013590 -0.00099545 atom 25 type 2 force = 0.00112637 0.00126388 -0.00056492 atom 26 type 2 force = 0.00058816 -0.00055133 0.00107552 atom 27 type 2 force = 0.00212070 -0.00013584 -0.00099567 atom 28 type 2 force = -0.00112611 -0.00126327 -0.00056445 Total force = 0.014661 Total SCF correction = 0.000002 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 6.30 0.00002571 0.00000000 0.00000000 3.78 0.00 0.00 0.00000000 0.00005427 0.00000000 0.00 7.98 0.00 0.00000000 0.00000000 0.00004849 0.00 0.00 7.13 Entering Dynamics; it = 10 time = 0.01307 pico-seconds new lattice vectors (alat unit) : 1.008197072 0.000000000 0.000000016 0.000000000 1.210966639 0.000000001 0.000000027 0.000000002 1.652586719 new unit-cell volume = 1895.7832 (a.u.)^3 new positions in cryst coord C 0.633637303 0.444030196 0.623316497 C 0.866362988 0.555969823 0.123316206 C 0.366362791 0.944030193 0.876683621 C 0.133637008 0.055969825 0.376683805 N 0.861264063 0.586956972 0.625944754 N 0.638735929 0.413043023 0.125944736 N 0.138735927 0.086956983 0.874055254 N 0.361264068 0.913043024 0.374055265 O 0.018360901 0.572019752 0.517588023 O 0.881441186 0.716806914 0.734131800 O 0.481639136 0.427980244 0.017587997 O 0.618558816 0.283193096 0.234131802 O 0.981639050 0.072019760 0.982411966 O 0.118558812 0.216806915 0.765868197 O 0.518360857 0.927980246 0.482412007 O 0.381441181 0.783193095 0.265868196 H 0.571554820 0.419516774 0.743563312 H 0.484933868 0.527841484 0.557077622 H 0.686676096 0.296513539 0.564488913 H 0.928445236 0.580483126 0.243563092 H 0.015067032 0.472158720 0.057077229 H 0.813323918 0.703486521 0.064488846 H 0.428445216 0.919516788 0.756436786 H 0.515066400 0.027841441 0.942922523 H 0.313323795 0.796513511 0.935511134 H 0.071554759 0.080483134 0.256436921 H 0.984932950 0.972158729 0.442922788 H 0.186676101 0.203486521 0.435511161 new positions in cart coord (alat unit) C 0.638831290 0.537705756 1.030084576 C 0.873464631 0.673260908 0.203790739 C 0.369365917 1.143189071 1.448795716 C 0.134732450 0.067777592 0.622502656 N 0.868323924 0.710785312 1.034428002 N 0.643971697 0.500181322 0.208134608 N 0.139873179 0.105302007 1.444452106 N 0.364225386 1.105664643 0.618158770 O 0.018511421 0.692696838 0.855359094 O 0.888666442 0.868029260 1.213216478 O 0.485587168 0.518269797 0.029065699 O 0.623629193 0.342937393 0.386923116 O 0.989685642 0.087213528 1.623520984 O 0.119530667 0.262545942 1.265663614 O 0.522609911 1.123753120 0.797227686 O 0.384567889 0.948420710 0.439370257 H 0.576239916 0.508020820 1.228802864 H 0.488908920 0.639198429 0.920619088 H 0.692304845 0.359068005 0.932866892 H 0.936055775 0.702945701 0.402509147 H 0.015190539 0.571768459 0.094325072 H 0.819990794 0.851898708 0.106573425 H 0.431957233 1.113504155 1.250077394 H 0.519288462 0.033715059 1.558261247 H 0.315892157 0.964551292 1.546013281 H 0.072141306 0.097462391 0.423784251 H 0.993006528 1.177251790 0.731968335 H 0.188206311 0.246415389 0.719719964 Ekin = 0.00426440 Ryd T = 29.5 K Etot = -393.59162073 second order charge density extrapolation NEW K-POINTS 0.2479674 0.2064466 0.1512780 0.5000000 0.2479674 0.2064466 -0.1512780 0.5000000 0.2479674 -0.2064466 0.1512780 0.5000000 0.2479674 -0.2064466 -0.1512780 0.5000000 extrapolated charge 96.26619, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 325.81 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 327.51 secs total energy = -393.59283119 ryd estimated scf accuracy < 0.00239031 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.49E-06, avg # of iterations = 3.0 total cpu time spent up to now is 329.83 secs total energy = -393.59588280 ryd estimated scf accuracy < 0.00766002 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.49E-06, avg # of iterations = 2.0 total cpu time spent up to now is 331.50 secs total energy = -393.59651846 ryd estimated scf accuracy < 0.00095153 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.91E-07, avg # of iterations = 1.0 total cpu time spent up to now is 332.69 secs total energy = -393.59652022 ryd estimated scf accuracy < 0.00085305 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.89E-07, avg # of iterations = 1.0 total cpu time spent up to now is 333.89 secs total energy = -393.59652642 ryd estimated scf accuracy < 0.00080624 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.40E-07, avg # of iterations = 1.0 total cpu time spent up to now is 335.09 secs total energy = -393.59626184 ryd estimated scf accuracy < 0.00079314 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.26E-07, avg # of iterations = 1.0 total cpu time spent up to now is 336.28 secs total energy = -393.59619843 ryd estimated scf accuracy < 0.00021337 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 3.0 total cpu time spent up to now is 338.15 secs total energy = -393.59625500 ryd estimated scf accuracy < 0.00003073 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.20E-08, avg # of iterations = 1.0 total cpu time spent up to now is 339.35 secs total energy = -393.59625019 ryd estimated scf accuracy < 0.00002413 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.51E-08, avg # of iterations = 1.0 total cpu time spent up to now is 340.54 secs total energy = -393.59624852 ryd estimated scf accuracy < 0.00001072 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 1.0 total cpu time spent up to now is 341.76 secs total energy = -393.59624754 ryd estimated scf accuracy < 0.00000478 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.98E-09, avg # of iterations = 2.0 total cpu time spent up to now is 343.14 secs total energy = -393.59624727 ryd estimated scf accuracy < 0.00000149 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 344.94 secs total energy = -393.59624763 ryd estimated scf accuracy < 0.00000057 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.94E-10, avg # of iterations = 3.0 total cpu time spent up to now is 347.01 secs total energy = -393.59624731 ryd estimated scf accuracy < 0.00000150 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.94E-10, avg # of iterations = 4.0 total cpu time spent up to now is 349.21 secs total energy = -393.59624755 ryd estimated scf accuracy < 0.00000020 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.09E-10, avg # of iterations = 3.0 total cpu time spent up to now is 350.77 secs total energy = -393.59624757 ryd estimated scf accuracy < 0.00000002 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.03E-11, avg # of iterations = 3.0 total cpu time spent up to now is 352.44 secs total energy = -393.59624757 ryd estimated scf accuracy < 6.5E-09 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.75E-12, avg # of iterations = 4.0 total cpu time spent up to now is 354.17 secs total energy = -393.59624757 ryd estimated scf accuracy < 3.5E-09 ryd iteration # 19 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.65E-12, avg # of iterations = 4.0 total cpu time spent up to now is 355.77 secs total energy = -393.59624757 ryd estimated scf accuracy < 2.8E-10 ryd iteration # 20 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.94E-13, avg # of iterations = 3.0 total cpu time spent up to now is 357.29 secs total energy = -393.59624757 ryd estimated scf accuracy < 6.5E-11 ryd iteration # 21 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.74E-14, avg # of iterations = 3.8 total cpu time spent up to now is 358.95 secs total energy = -393.59624757 ryd estimated scf accuracy < 1.1E-11 ryd iteration # 22 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.13E-14, avg # of iterations = 4.0 total cpu time spent up to now is 360.91 secs End of self-consistent calculation ! total energy = -393.59624757 ryd estimated scf accuracy < 3.3E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00413057 0.00246012 0.00337809 atom 2 type 1 force = -0.00412959 -0.00246179 0.00337843 atom 3 type 1 force = -0.00413043 0.00246042 -0.00337811 atom 4 type 1 force = 0.00412954 -0.00246177 -0.00337840 atom 5 type 3 force = -0.00059859 -0.00150628 0.00090824 atom 6 type 3 force = 0.00060002 0.00150628 0.00090712 atom 7 type 3 force = 0.00059902 -0.00150624 -0.00090797 atom 8 type 3 force = -0.00060014 0.00150618 -0.00090727 atom 9 type 4 force = -0.00317895 0.00023500 0.00007819 atom 10 type 4 force = 0.00026856 -0.00275438 -0.00337241 atom 11 type 4 force = 0.00317855 -0.00023504 0.00007823 atom 12 type 4 force = -0.00026846 0.00275492 -0.00337252 atom 13 type 4 force = 0.00317901 0.00023502 -0.00007830 atom 14 type 4 force = -0.00026850 -0.00275462 0.00337254 atom 15 type 4 force = -0.00317865 -0.00023513 -0.00007843 atom 16 type 4 force = 0.00026855 0.00275503 0.00337277 atom 17 type 2 force = 0.00059990 0.00055329 -0.00064915 atom 18 type 2 force = 0.00113065 0.00077958 0.00033207 atom 19 type 2 force = -0.00053851 0.00032683 0.00005222 atom 20 type 2 force = -0.00059960 -0.00055318 -0.00064930 atom 21 type 2 force = -0.00113309 -0.00077874 0.00033345 atom 22 type 2 force = 0.00053846 -0.00032659 0.00005195 atom 23 type 2 force = -0.00059973 0.00055322 0.00064915 atom 24 type 2 force = -0.00113128 0.00077926 -0.00033238 atom 25 type 2 force = 0.00053867 0.00032691 -0.00005216 atom 26 type 2 force = 0.00059949 -0.00055312 0.00064920 atom 27 type 2 force = 0.00113303 -0.00077872 -0.00033338 atom 28 type 2 force = -0.00053848 -0.00032648 -0.00005186 Total force = 0.016813 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 6.08 0.00002443 0.00000000 0.00000000 3.59 0.00 0.00 0.00000000 0.00005253 0.00000000 0.00 7.73 0.00 0.00000000 0.00000000 0.00004706 0.00 0.00 6.92 Entering Dynamics; it = 11 time = 0.01452 pico-seconds new lattice vectors (alat unit) : 1.009306279 0.000000000 0.000000025 0.000000000 1.212136838 0.000000001 0.000000041 0.000000002 1.653799902 new unit-cell volume = 1901.0975 (a.u.)^3 new positions in cryst coord C 0.633744230 0.444083750 0.623369950 C 0.866256187 0.555916282 0.123369614 C 0.366255903 0.944083736 0.876630185 C 0.133743806 0.055916286 0.376630398 N 0.861256531 0.586941695 0.625951642 N 0.638743481 0.413058303 0.125951616 N 0.138743466 0.086941706 0.874048367 N 0.361256515 0.913058303 0.374048383 O 0.018000799 0.572042120 0.517594679 O 0.881451081 0.716721073 0.734054692 O 0.481999229 0.427957870 0.017594657 O 0.618548925 0.283278950 0.234054694 O 0.981999143 0.072042129 0.982405302 O 0.118548919 0.216721069 0.765945306 O 0.518000769 0.927957864 0.482405332 O 0.381451075 0.783278947 0.265945305 H 0.571724458 0.419646989 0.743455778 H 0.485396805 0.528128429 0.557156725 H 0.686268386 0.296710008 0.564507722 H 0.928275704 0.580352955 0.243455539 H 0.014603452 0.471872337 0.057156625 H 0.813731617 0.703290193 0.064507531 H 0.428275620 0.919646989 0.756544326 H 0.514603293 0.028128209 0.942843356 H 0.313731500 0.796709964 0.935492364 H 0.071724275 0.080352966 0.256544466 H 0.985396502 0.971872352 0.442843409 H 0.186268391 0.203290268 0.435492521 new positions in cart coord (alat unit) C 0.639642056 0.538290273 1.030929179 C 0.874317813 0.673846604 0.204028678 C 0.369664418 1.144358676 1.449770924 C 0.134988478 0.067778191 0.622871319 N 0.869271650 0.711453652 1.035198787 N 0.644687811 0.500683185 0.208298787 N 0.140034687 0.105385246 1.445501108 N 0.364618484 1.106751605 0.618601190 O 0.018168341 0.693393328 0.855998031 O 0.889654141 0.868764016 1.213979600 O 0.486484849 0.518743500 0.029098055 O 0.624305323 0.343372851 0.387079646 O 0.991137942 0.087324920 1.624701817 O 0.119652199 0.262695593 1.266720275 O 0.522821448 1.124811912 0.797801906 O 0.385000976 0.949441267 0.439820329 H 0.577045116 0.508669576 1.229527107 H 0.489914066 0.640163925 0.921425750 H 0.692655014 0.359653132 0.933582834 H 0.936914506 0.703467196 0.402626771 H 0.014739358 0.571973842 0.094525621 H 0.821304433 0.852483951 0.106682569 H 0.432261303 1.114737995 1.251172944 H 0.519392373 0.034095240 1.559274262 H 0.316651211 0.965721498 1.547117189 H 0.072391772 0.097398791 0.424273214 H 0.994566894 1.178042281 0.732374413 H 0.188001875 0.246415624 0.720217493 Ekin = 0.00421001 Ryd T = 28.1 K Etot = -393.59203756 second order charge density extrapolation NEW K-POINTS 0.2476949 0.2062473 0.1511670 0.5000000 0.2476949 0.2062473 -0.1511670 0.5000000 0.2476949 -0.2062473 0.1511670 0.5000000 0.2476949 -0.2062473 -0.1511670 0.5000000 extrapolated charge 96.27307, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 366.30 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 367.94 secs total energy = -393.59310699 ryd estimated scf accuracy < 0.00237557 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.47E-06, avg # of iterations = 4.0 total cpu time spent up to now is 370.52 secs total energy = -393.59629759 ryd estimated scf accuracy < 0.00760290 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.47E-06, avg # of iterations = 2.0 total cpu time spent up to now is 372.15 secs total energy = -393.59678257 ryd estimated scf accuracy < 0.00100159 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 1.0 total cpu time spent up to now is 373.34 secs total energy = -393.59669806 ryd estimated scf accuracy < 0.00062659 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.53E-07, avg # of iterations = 1.0 total cpu time spent up to now is 374.54 secs total energy = -393.59656391 ryd estimated scf accuracy < 0.00035372 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.68E-07, avg # of iterations = 3.0 total cpu time spent up to now is 376.26 secs total energy = -393.59660319 ryd estimated scf accuracy < 0.00002382 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 3.0 total cpu time spent up to now is 378.30 secs total energy = -393.59661154 ryd estimated scf accuracy < 0.00000385 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 380.11 secs total energy = -393.59661216 ryd estimated scf accuracy < 0.00000061 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.33E-10, avg # of iterations = 3.0 total cpu time spent up to now is 381.94 secs total energy = -393.59661222 ryd estimated scf accuracy < 0.00000061 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.33E-10, avg # of iterations = 3.0 total cpu time spent up to now is 383.38 secs total energy = -393.59661203 ryd estimated scf accuracy < 0.00000053 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.54E-10, avg # of iterations = 2.0 total cpu time spent up to now is 384.96 secs total energy = -393.59661208 ryd estimated scf accuracy < 0.00000004 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.57E-11, avg # of iterations = 4.0 total cpu time spent up to now is 386.69 secs total energy = -393.59661208 ryd estimated scf accuracy < 0.00000002 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.31E-11, avg # of iterations = 3.0 total cpu time spent up to now is 388.40 secs total energy = -393.59661208 ryd estimated scf accuracy < 3.6E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.72E-12, avg # of iterations = 4.0 total cpu time spent up to now is 390.84 secs total energy = -393.59661208 ryd estimated scf accuracy < 0.00000001 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.72E-12, avg # of iterations = 4.0 total cpu time spent up to now is 393.15 secs total energy = -393.59661208 ryd estimated scf accuracy < 2.8E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.93E-13, avg # of iterations = 3.0 total cpu time spent up to now is 395.00 secs total energy = -393.59661208 ryd estimated scf accuracy < 5.6E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.88E-14, avg # of iterations = 4.0 total cpu time spent up to now is 397.11 secs total energy = -393.59661208 ryd estimated scf accuracy < 8.6E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.88E-14, avg # of iterations = 4.0 total cpu time spent up to now is 398.79 secs End of self-consistent calculation ! total energy = -393.59661208 ryd estimated scf accuracy < 1.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00408031 0.00376465 0.00255014 atom 2 type 1 force = -0.00408473 -0.00376167 0.00255364 atom 3 type 1 force = -0.00408164 0.00376387 -0.00255102 atom 4 type 1 force = 0.00408469 -0.00376119 -0.00255334 atom 5 type 3 force = -0.00096938 -0.00178119 0.00122589 atom 6 type 3 force = 0.00097078 0.00178120 0.00122471 atom 7 type 3 force = 0.00096977 -0.00178113 -0.00122547 atom 8 type 3 force = -0.00097099 0.00178095 -0.00122512 atom 9 type 4 force = -0.00295554 0.00021955 0.00004809 atom 10 type 4 force = 0.00022161 -0.00312549 -0.00372970 atom 11 type 4 force = 0.00295534 -0.00021958 0.00004838 atom 12 type 4 force = -0.00022147 0.00312616 -0.00372993 atom 13 type 4 force = 0.00295560 0.00021956 -0.00004818 atom 14 type 4 force = -0.00022146 -0.00312569 0.00372971 atom 15 type 4 force = -0.00295532 -0.00021951 -0.00004819 atom 16 type 4 force = 0.00022152 0.00312612 0.00372994 atom 17 type 2 force = 0.00038574 0.00046949 0.00013330 atom 18 type 2 force = 0.00121357 0.00048580 0.00059938 atom 19 type 2 force = -0.00007644 0.00007919 -0.00011528 atom 20 type 2 force = -0.00038564 -0.00046927 0.00013293 atom 21 type 2 force = -0.00121078 -0.00048861 0.00059685 atom 22 type 2 force = 0.00007672 -0.00008015 -0.00011468 atom 23 type 2 force = -0.00038570 0.00046942 -0.00013316 atom 24 type 2 force = -0.00121289 0.00048652 -0.00059869 atom 25 type 2 force = 0.00007661 0.00007950 0.00011512 atom 26 type 2 force = 0.00038565 -0.00046925 -0.00013277 atom 27 type 2 force = 0.00121096 -0.00048851 -0.00059694 atom 28 type 2 force = -0.00007686 -0.00008074 0.00011438 Total force = 0.017658 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 5.72 0.00002235 0.00000000 0.00000000 3.29 0.00 0.00 0.00000000 0.00004712 0.00000000 0.00 6.93 0.00 0.00000000 0.00000000 0.00004718 0.00 0.00 6.94 Entering Dynamics; it = 12 time = 0.01597 pico-seconds new lattice vectors (alat unit) : 1.010439465 0.000000000 0.000000022 0.000000000 1.213348139 0.000000002 0.000000036 0.000000003 1.655043243 new unit-cell volume = 1906.5662 (a.u.)^3 new positions in cryst coord C 0.633875838 0.444186748 0.623419535 C 0.866124528 0.555813448 0.123419232 C 0.366124285 0.944186684 0.876580595 C 0.133875468 0.055813462 0.376580784 N 0.861240163 0.586917066 0.625964174 N 0.638759874 0.413082935 0.125964138 N 0.138759841 0.086917076 0.874035839 N 0.361240119 0.913082931 0.374035858 O 0.017622983 0.572065611 0.517598365 O 0.881459746 0.716617836 0.733964218 O 0.482377035 0.427934375 0.017598367 O 0.618540266 0.283382202 0.233964221 O 0.982376951 0.072065619 0.982401609 O 0.118540260 0.216617827 0.766035780 O 0.517622967 0.927934376 0.482401639 O 0.381459736 0.783382199 0.266035779 H 0.571872654 0.419800173 0.743496704 H 0.485989031 0.528320121 0.557338569 H 0.686149666 0.296823351 0.564372930 H 0.928127480 0.580199781 0.243496388 H 0.014010921 0.471678849 0.057338204 H 0.813851748 0.703174526 0.064372535 H 0.428127412 0.919800174 0.756503429 H 0.514010985 0.028320353 0.942661597 H 0.313850824 0.796824046 0.935627268 H 0.071872545 0.080199759 0.256503650 H 0.985989021 0.971678943 0.442661833 H 0.186147576 0.203173263 0.435627587 new positions in cart coord (alat unit) C 0.640493185 0.538953166 1.031786303 C 0.875166410 0.674395214 0.204264186 C 0.369946458 1.145627158 1.450778800 C 0.135273070 0.067721161 0.623257485 N 0.870231072 0.712134731 1.035997796 N 0.645428190 0.501213411 0.208476110 N 0.140208451 0.105460675 1.446567113 N 0.365011286 1.107887476 0.619045529 O 0.017806976 0.694114746 0.856647678 O 0.890661741 0.869506920 1.214742540 O 0.487412794 0.519233377 0.029126070 O 0.624997504 0.343841269 0.387220916 O 0.992632476 0.087440688 1.625917165 O 0.119777784 0.262832839 1.267822344 O 0.523026691 1.125907450 0.798395586 O 0.385441981 0.950515333 0.440300729 H 0.577842726 0.509363760 1.230519210 H 0.491062517 0.641036237 0.922419445 H 0.693312722 0.360150062 0.934061620 H 0.937816644 0.703984325 0.402997073 H 0.014157189 0.572310654 0.094897209 H 0.822347928 0.853195502 0.106539348 H 0.432596860 1.116037831 1.252045900 H 0.519377018 0.034362450 1.560145718 H 0.317127292 0.966824976 1.548503597 H 0.072622865 0.097310230 0.424524635 H 0.996282235 1.178984838 0.732624498 H 0.188090873 0.246519902 0.720982499 Ekin = 0.00453829 Ryd T = 27.1 K Etot = -393.59207379 second order charge density extrapolation NEW K-POINTS 0.2474171 0.2060414 0.1510534 0.5000000 0.2474171 0.2060414 -0.1510535 0.5000000 0.2474171 -0.2060414 0.1510535 0.5000000 0.2474171 -0.2060414 -0.1510535 0.5000000 extrapolated charge 96.27941, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 404.35 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 405.99 secs total energy = -393.59329455 ryd estimated scf accuracy < 0.00250865 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.61E-06, avg # of iterations = 3.0 total cpu time spent up to now is 408.31 secs total energy = -393.59665078 ryd estimated scf accuracy < 0.00786637 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.61E-06, avg # of iterations = 2.0 total cpu time spent up to now is 409.99 secs total energy = -393.59705544 ryd estimated scf accuracy < 0.00104306 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 1.0 total cpu time spent up to now is 411.18 secs total energy = -393.59695948 ryd estimated scf accuracy < 0.00045015 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.69E-07, avg # of iterations = 2.0 total cpu time spent up to now is 412.56 secs total energy = -393.59698823 ryd estimated scf accuracy < 0.00010874 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 3.0 total cpu time spent up to now is 413.97 secs total energy = -393.59697532 ryd estimated scf accuracy < 0.00007367 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.67E-08, avg # of iterations = 1.0 total cpu time spent up to now is 415.18 secs total energy = -393.59696407 ryd estimated scf accuracy < 0.00002551 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.66E-08, avg # of iterations = 3.0 total cpu time spent up to now is 417.08 secs total energy = -393.59697232 ryd estimated scf accuracy < 0.00000088 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 419.00 secs total energy = -393.59697245 ryd estimated scf accuracy < 0.00000040 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.19E-10, avg # of iterations = 2.0 total cpu time spent up to now is 420.49 secs total energy = -393.59697247 ryd estimated scf accuracy < 0.00000005 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.17E-11, avg # of iterations = 3.0 total cpu time spent up to now is 422.28 secs total energy = -393.59697248 ryd estimated scf accuracy < 0.00000002 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 2.0 total cpu time spent up to now is 423.64 secs total energy = -393.59697248 ryd estimated scf accuracy < 5.8E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.04E-12, avg # of iterations = 2.0 total cpu time spent up to now is 425.03 secs total energy = -393.59697248 ryd estimated scf accuracy < 1.3E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.33E-12, avg # of iterations = 2.0 total cpu time spent up to now is 426.56 secs total energy = -393.59697248 ryd estimated scf accuracy < 1.1E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.12E-12, avg # of iterations = 3.0 total cpu time spent up to now is 428.36 secs total energy = -393.59697248 ryd estimated scf accuracy < 4.4E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.63E-13, avg # of iterations = 4.0 total cpu time spent up to now is 430.07 secs total energy = -393.59697248 ryd estimated scf accuracy < 5.9E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.12E-14, avg # of iterations = 4.0 total cpu time spent up to now is 431.73 secs End of self-consistent calculation ! total energy = -393.59697248 ryd estimated scf accuracy < 2.7E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00511623 0.00220359 0.00303134 atom 2 type 1 force = -0.00511168 -0.00222169 0.00303654 atom 3 type 1 force = -0.00511487 0.00220923 -0.00303312 atom 4 type 1 force = 0.00510926 -0.00222957 -0.00303959 atom 5 type 3 force = -0.00122439 -0.00185883 0.00130883 atom 6 type 3 force = 0.00122514 0.00185939 0.00130929 atom 7 type 3 force = 0.00122477 -0.00185912 -0.00130896 atom 8 type 3 force = -0.00122506 0.00185924 -0.00130905 atom 9 type 4 force = -0.00269738 0.00017916 0.00003689 atom 10 type 4 force = 0.00023700 -0.00330147 -0.00383076 atom 11 type 4 force = 0.00269702 -0.00017928 0.00003661 atom 12 type 4 force = -0.00023672 0.00330226 -0.00383150 atom 13 type 4 force = 0.00269730 0.00017927 -0.00003672 atom 14 type 4 force = -0.00023686 -0.00330190 0.00383116 atom 15 type 4 force = -0.00269727 -0.00017917 -0.00003676 atom 16 type 4 force = 0.00023669 0.00330217 0.00383124 atom 17 type 2 force = 0.00072378 0.00044701 -0.00073964 atom 18 type 2 force = 0.00022652 0.00096438 0.00000827 atom 19 type 2 force = -0.00037932 0.00154302 0.00087597 atom 20 type 2 force = -0.00072310 -0.00044631 -0.00073921 atom 21 type 2 force = -0.00022795 -0.00096288 0.00001042 atom 22 type 2 force = 0.00037468 -0.00152812 0.00086878 atom 23 type 2 force = -0.00072357 0.00044674 0.00073956 atom 24 type 2 force = -0.00022691 0.00096412 -0.00000889 atom 25 type 2 force = 0.00037772 0.00153820 -0.00087372 atom 26 type 2 force = 0.00072299 -0.00044603 0.00073902 atom 27 type 2 force = 0.00022791 -0.00096352 -0.00001086 atom 28 type 2 force = -0.00037192 -0.00151988 -0.00086513 Total force = 0.018480 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 5.05 0.00002308 0.00000000 0.00000001 3.39 0.00 0.00 0.00000000 0.00003893 0.00000000 0.00 5.73 0.00 0.00000001 0.00000000 0.00004106 0.00 0.00 6.04 Entering Dynamics; it = 13 time = 0.01742 pico-seconds new lattice vectors (alat unit) : 1.011597486 0.000000004 0.000000028 0.000000005 1.214593503 0.000000003 0.000000045 0.000000005 1.656312916 new unit-cell volume = 1912.1761 (a.u.)^3 new positions in cryst coord C 0.634070402 0.444253726 0.623489981 C 0.865930128 0.555745864 0.123489808 C 0.365929780 0.944253847 0.876510108 C 0.134069777 0.055745617 0.376510133 N 0.861212602 0.586882533 0.625982046 N 0.638787445 0.413117472 0.125982014 N 0.138787407 0.086882543 0.874017967 N 0.361212547 0.913117468 0.374017984 O 0.017229001 0.572087379 0.517601690 O 0.881470236 0.716496037 0.733860355 O 0.482771005 0.427912589 0.017601665 O 0.618529789 0.283504016 0.233860350 O 0.982770924 0.072087401 0.982398300 O 0.118529776 0.216496020 0.766139645 O 0.517228999 0.927912607 0.482398327 O 0.381470211 0.783504014 0.266139647 H 0.572020146 0.419872560 0.743398748 H 0.486069312 0.528690094 0.557333570 H 0.686106561 0.296972930 0.564437146 H 0.927980042 0.580127467 0.243398435 H 0.013928992 0.471306045 0.057333867 H 0.813894837 0.703024588 0.064436999 H 0.427979940 0.919872528 0.756601389 H 0.513930280 0.028691073 0.942666406 H 0.313893903 0.796973717 0.935562977 H 0.072020024 0.080127463 0.256601617 H 0.986070868 0.971306118 0.442666044 H 0.186104520 0.203023127 0.435562960 new positions in cart coord (alat unit) C 0.641424055 0.539587694 1.032694527 C 0.875972748 0.675005319 0.204537790 C 0.370173690 1.146884593 1.451775027 C 0.135624666 0.067708266 0.623618600 N 0.871200534 0.712823718 1.036822174 N 0.646195781 0.501769800 0.208665656 N 0.140397032 0.105526976 1.447647251 N 0.365401726 1.109066548 0.619490830 O 0.017428840 0.694853617 0.857310367 O 0.891693112 0.870251438 1.215502411 O 0.488369938 0.519739853 0.029153879 O 0.625703192 0.344342139 0.387345937 O 0.994168641 0.087556897 1.627159020 O 0.119904459 0.262954664 1.268966994 O 0.523227581 1.127036629 0.799002597 O 0.385894322 0.951638888 0.440810548 H 0.578654177 0.509974489 1.231300965 H 0.491706522 0.642143558 0.923118806 H 0.694063700 0.360701396 0.934884555 H 0.938742292 0.704619058 0.403144000 H 0.014090538 0.572445260 0.094962826 H 0.823333977 0.853889101 0.106727858 H 0.432943470 1.117271202 1.253168668 H 0.519890622 0.034847997 1.561350558 H 0.317534329 0.967999105 1.549585054 H 0.072855287 0.097322297 0.425012576 H 0.997506835 1.179742106 0.733193516 H 0.188262885 0.246590574 0.721428562 Ekin = 0.00485204 Ryd T = 26.3 K Etot = -393.59212044 second order charge density extrapolation NEW K-POINTS 0.2471339 0.2058302 0.1509377 0.5000000 0.2471339 0.2058302 -0.1509377 0.5000000 0.2471339 -0.2058302 0.1509377 0.5000000 0.2471339 -0.2058302 -0.1509377 0.5000000 extrapolated charge 96.28512, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 437.15 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 438.79 secs total energy = -393.59346672 ryd estimated scf accuracy < 0.00264224 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.75E-06, avg # of iterations = 3.0 total cpu time spent up to now is 441.11 secs total energy = -393.59696984 ryd estimated scf accuracy < 0.00818347 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.75E-06, avg # of iterations = 2.0 total cpu time spent up to now is 442.74 secs total energy = -393.59737249 ryd estimated scf accuracy < 0.00107490 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 1.0 total cpu time spent up to now is 443.93 secs total energy = -393.59728626 ryd estimated scf accuracy < 0.00041708 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.34E-07, avg # of iterations = 2.0 total cpu time spent up to now is 445.41 secs total energy = -393.59733055 ryd estimated scf accuracy < 0.00007881 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.21E-08, avg # of iterations = 1.0 total cpu time spent up to now is 446.61 secs total energy = -393.59733537 ryd estimated scf accuracy < 0.00007084 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.38E-08, avg # of iterations = 1.0 total cpu time spent up to now is 447.80 secs total energy = -393.59730010 ryd estimated scf accuracy < 0.00007230 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.38E-08, avg # of iterations = 2.0 total cpu time spent up to now is 449.43 secs total energy = -393.59730855 ryd estimated scf accuracy < 0.00000711 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.40E-09, avg # of iterations = 3.0 total cpu time spent up to now is 451.54 secs total energy = -393.59731133 ryd estimated scf accuracy < 0.00000273 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.84E-09, avg # of iterations = 1.0 total cpu time spent up to now is 452.79 secs total energy = -393.59731082 ryd estimated scf accuracy < 0.00000182 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 2.0 total cpu time spent up to now is 454.11 secs total energy = -393.59731072 ryd estimated scf accuracy < 0.00000060 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.30E-10, avg # of iterations = 2.0 total cpu time spent up to now is 455.63 secs total energy = -393.59731075 ryd estimated scf accuracy < 0.00000013 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 2.0 total cpu time spent up to now is 457.04 secs total energy = -393.59731075 ryd estimated scf accuracy < 0.00000004 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.72E-11, avg # of iterations = 3.0 total cpu time spent up to now is 458.83 secs total energy = -393.59731075 ryd estimated scf accuracy < 0.00000001 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.17E-11, avg # of iterations = 3.0 total cpu time spent up to now is 460.63 secs total energy = -393.59731075 ryd estimated scf accuracy < 1.4E-09 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.50E-12, avg # of iterations = 3.0 total cpu time spent up to now is 462.27 secs total energy = -393.59731075 ryd estimated scf accuracy < 4.7E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.85E-14, avg # of iterations = 4.0 total cpu time spent up to now is 464.67 secs total energy = -393.59731075 ryd estimated scf accuracy < 7.2E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.85E-14, avg # of iterations = 4.0 total cpu time spent up to now is 466.43 secs total energy = -393.59731075 ryd estimated scf accuracy < 2.2E-11 ryd iteration # 19 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.27E-14, avg # of iterations = 3.0 total cpu time spent up to now is 467.92 secs End of self-consistent calculation ! total energy = -393.59731075 ryd estimated scf accuracy < 3.4E-13 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00302107 0.00377209 0.00065528 atom 2 type 1 force = -0.00301977 -0.00378813 0.00066000 atom 3 type 1 force = -0.00302077 0.00377684 -0.00065675 atom 4 type 1 force = 0.00301847 -0.00379422 -0.00066252 atom 5 type 3 force = -0.00151353 -0.00207586 0.00121060 atom 6 type 3 force = 0.00151143 0.00207605 0.00121196 atom 7 type 3 force = 0.00151299 -0.00207590 -0.00121093 atom 8 type 3 force = -0.00151163 0.00207517 -0.00121210 atom 9 type 4 force = -0.00245780 0.00009653 -0.00002067 atom 10 type 4 force = 0.00023721 -0.00325160 -0.00367423 atom 11 type 4 force = 0.00245827 -0.00009635 -0.00002037 atom 12 type 4 force = -0.00023743 0.00325124 -0.00367420 atom 13 type 4 force = 0.00245814 0.00009647 0.00002053 atom 14 type 4 force = -0.00023722 -0.00325156 0.00367423 atom 15 type 4 force = -0.00245835 -0.00009619 0.00002033 atom 16 type 4 force = 0.00023765 0.00325123 0.00367418 atom 17 type 2 force = 0.00066492 0.00046928 -0.00015254 atom 18 type 2 force = 0.00258021 -0.00080401 0.00169049 atom 19 type 2 force = -0.00040412 0.00199673 0.00095786 atom 20 type 2 force = -0.00066399 -0.00046941 -0.00015126 atom 21 type 2 force = -0.00257819 0.00080697 0.00169070 atom 22 type 2 force = 0.00040134 -0.00198358 0.00094995 atom 23 type 2 force = -0.00066464 0.00046928 0.00015211 atom 24 type 2 force = -0.00257963 -0.00080458 -0.00169058 atom 25 type 2 force = 0.00040311 0.00199260 -0.00095554 atom 26 type 2 force = 0.00066364 -0.00046935 0.00015017 atom 27 type 2 force = 0.00257745 0.00080565 -0.00169054 atom 28 type 2 force = -0.00039884 -0.00197540 -0.00094615 Total force = 0.017660 Total SCF correction = 0.000001 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 4.08 0.00001376 0.00000000 0.00000000 2.02 0.00 0.00 0.00000000 0.00003072 0.00000000 0.00 4.52 0.00 0.00000000 0.00000000 0.00003876 0.00 0.00 5.70 Entering Dynamics; it = 14 time = 0.01888 pico-seconds new lattice vectors (alat unit) : 1.012770635 0.000000010 0.000000034 0.000000012 1.215865850 0.000000005 0.000000056 0.000000007 1.657607517 new unit-cell volume = 1917.8970 (a.u.)^3 new positions in cryst coord C 0.634213661 0.444409594 0.623507033 C 0.865787038 0.555589466 0.123506986 C 0.365786567 0.944409871 0.876493017 C 0.134212784 0.055588997 0.376492884 N 0.861171116 0.586835312 0.626002094 N 0.638828883 0.413164713 0.126002092 N 0.138828881 0.086835316 0.873997912 N 0.361171098 0.913164695 0.373997901 O 0.016820296 0.572100246 0.517599272 O 0.881482499 0.716355876 0.733743835 O 0.483179704 0.427899754 0.017599280 O 0.618517514 0.283644177 0.233743818 O 0.983179624 0.072100255 0.982400701 O 0.118517513 0.216355856 0.766256170 O 0.516820302 0.927899795 0.482400707 O 0.381482498 0.783644175 0.266256179 H 0.572244521 0.420005548 0.743373499 H 0.486276936 0.528621422 0.557418109 H 0.686029621 0.297294214 0.564548798 H 0.927756053 0.579994465 0.243373470 H 0.013721108 0.471375022 0.057418575 H 0.813971625 0.702703936 0.064548226 H 0.427755688 0.920005508 0.756626542 H 0.513722565 0.028622326 0.942581811 H 0.313970765 0.797294780 0.935451446 H 0.072243876 0.079994485 0.256626345 H 0.986278834 0.971375051 0.442581291 H 0.186027991 0.202702905 0.435451873 new positions in cart coord (alat unit) C 0.642313012 0.540342459 1.033529969 C 0.876843702 0.675522268 0.204726141 C 0.370457955 1.148275721 1.452881431 C 0.135926788 0.067588767 0.624077439 N 0.872168861 0.713513029 1.037665809 N 0.646987146 0.502352873 0.208862038 N 0.140601864 0.105580103 1.448745514 N 0.365783514 1.110285774 0.619941749 O 0.017035138 0.695597156 0.857976448 O 0.892739640 0.870992661 1.216259330 O 0.489350222 0.520268704 0.029172718 O 0.626416391 0.344873277 0.387455532 O 0.995735508 0.087664255 1.628434821 O 0.120031103 0.263059704 1.270151992 O 0.523420464 1.128201682 0.799631061 O 0.386354297 0.952806197 0.441348262 H 0.579552493 0.510670414 1.232221522 H 0.492487039 0.642732743 0.923980467 H 0.694790691 0.361469894 0.935800356 H 0.939604108 0.705195474 0.403417728 H 0.013896344 0.573128792 0.095177465 H 0.824366572 0.854393728 0.106995656 H 0.433218454 1.118603289 1.254189863 H 0.520283182 0.034800921 1.562430713 H 0.317980433 0.969403505 1.550611363 H 0.073166492 0.097262565 0.425385762 H 0.998874277 1.181061766 0.733626114 H 0.188403714 0.246459545 0.721808306 Ekin = 0.00509203 Ryd T = 25.7 K Etot = -393.59221872 second order charge density extrapolation NEW K-POINTS 0.2468476 0.2056148 0.1508198 0.5000000 0.2468476 0.2056148 -0.1508198 0.5000000 0.2468476 -0.2056148 0.1508198 0.5000000 0.2468476 -0.2056148 -0.1508198 0.5000000 extrapolated charge 96.28831, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 473.69 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 475.33 secs total energy = -393.59364806 ryd estimated scf accuracy < 0.00278842 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.90E-06, avg # of iterations = 4.0 total cpu time spent up to now is 477.92 secs total energy = -393.59726721 ryd estimated scf accuracy < 0.00894888 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.90E-06, avg # of iterations = 2.0 total cpu time spent up to now is 479.60 secs total energy = -393.59794861 ryd estimated scf accuracy < 0.00112749 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.17E-06, avg # of iterations = 1.0 total cpu time spent up to now is 480.80 secs total energy = -393.59785165 ryd estimated scf accuracy < 0.00089481 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 482.00 secs total energy = -393.59757891 ryd estimated scf accuracy < 0.00059089 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.16E-07, avg # of iterations = 2.0 total cpu time spent up to now is 483.62 secs total energy = -393.59766484 ryd estimated scf accuracy < 0.00002628 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.74E-08, avg # of iterations = 4.0 total cpu time spent up to now is 485.94 secs total energy = -393.59767860 ryd estimated scf accuracy < 0.00000996 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 487.15 secs total energy = -393.59767349 ryd estimated scf accuracy < 0.00001220 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.0 total cpu time spent up to now is 488.70 secs total energy = -393.59767408 ryd estimated scf accuracy < 0.00000157 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 2.0 total cpu time spent up to now is 490.09 secs total energy = -393.59767408 ryd estimated scf accuracy < 0.00000037 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.85E-10, avg # of iterations = 2.0 total cpu time spent up to now is 491.67 secs total energy = -393.59767411 ryd estimated scf accuracy < 0.00000006 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.47E-11, avg # of iterations = 2.0 total cpu time spent up to now is 493.00 secs total energy = -393.59767411 ryd estimated scf accuracy < 0.00000003 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.93E-11, avg # of iterations = 3.0 total cpu time spent up to now is 494.82 secs total energy = -393.59767411 ryd estimated scf accuracy < 4.0E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.19E-12, avg # of iterations = 2.0 total cpu time spent up to now is 496.26 secs total energy = -393.59767411 ryd estimated scf accuracy < 5.7E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.93E-13, avg # of iterations = 3.0 total cpu time spent up to now is 498.13 secs total energy = -393.59767411 ryd estimated scf accuracy < 1.1E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.12E-13, avg # of iterations = 4.0 total cpu time spent up to now is 500.20 secs total energy = -393.59767411 ryd estimated scf accuracy < 5.6E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.82E-14, avg # of iterations = 3.0 total cpu time spent up to now is 501.99 secs total energy = -393.59767411 ryd estimated scf accuracy < 2.1E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.16E-14, avg # of iterations = 4.0 total cpu time spent up to now is 503.79 secs End of self-consistent calculation ! total energy = -393.59767411 ryd estimated scf accuracy < 2.3E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00266666 0.00384690 0.00170973 atom 2 type 1 force = -0.00267044 -0.00384887 0.00171337 atom 3 type 1 force = -0.00266789 0.00384724 -0.00171087 atom 4 type 1 force = 0.00267094 -0.00384843 -0.00171532 atom 5 type 3 force = -0.00182815 -0.00191032 0.00053406 atom 6 type 3 force = 0.00182657 0.00190974 0.00053528 atom 7 type 3 force = 0.00182783 -0.00191018 -0.00053433 atom 8 type 3 force = -0.00182675 0.00190852 -0.00053564 atom 9 type 4 force = -0.00221629 -0.00005988 0.00004087 atom 10 type 4 force = 0.00028632 -0.00316081 -0.00330205 atom 11 type 4 force = 0.00221672 0.00006025 0.00004109 atom 12 type 4 force = -0.00028705 0.00316002 -0.00330141 atom 13 type 4 force = 0.00221654 -0.00006000 -0.00004088 atom 14 type 4 force = -0.00028649 -0.00316061 0.00330186 atom 15 type 4 force = -0.00221701 0.00006048 -0.00004125 atom 16 type 4 force = 0.00028757 0.00315965 0.00330114 atom 17 type 2 force = 0.00080728 0.00058729 -0.00062164 atom 18 type 2 force = 0.00264084 -0.00050912 0.00164962 atom 19 type 2 force = -0.00008474 0.00147531 0.00065333 atom 20 type 2 force = -0.00080741 -0.00058808 -0.00062281 atom 21 type 2 force = -0.00263533 0.00050898 0.00164734 atom 22 type 2 force = 0.00008483 -0.00147134 0.00065090 atom 23 type 2 force = -0.00080736 0.00058753 0.00062205 atom 24 type 2 force = -0.00263922 -0.00050883 -0.00164895 atom 25 type 2 force = 0.00008469 0.00147416 -0.00065273 atom 26 type 2 force = 0.00080773 -0.00058849 0.00062374 atom 27 type 2 force = 0.00263371 0.00050712 -0.00164660 atom 28 type 2 force = -0.00008408 -0.00146826 -0.00064989 Total force = 0.016963 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 3.92 0.00001153 0.00000000 -0.00000001 1.70 0.00 0.00 0.00000000 0.00003149 0.00000000 0.00 4.63 0.00 -0.00000001 0.00000000 0.00003695 0.00 0.00 5.44 Entering Dynamics; it = 15 time = 0.02033 pico-seconds new lattice vectors (alat unit) : 1.013956611 0.000000018 0.000000028 0.000000022 1.217165995 0.000000008 0.000000046 0.000000011 1.658925940 new unit-cell volume = 1923.7250 (a.u.)^3 new positions in cryst coord C 0.634357708 0.444583804 0.623565273 C 0.865642642 0.555415031 0.123565398 C 0.365642407 0.944584141 0.876434722 C 0.134357298 0.055414488 0.376434372 N 0.861107137 0.586780189 0.626012886 N 0.638892838 0.413219844 0.126012915 N 0.138892856 0.086780192 0.873987113 N 0.361107126 0.913219799 0.373987068 O 0.016399919 0.572089043 0.517604533 O 0.881500228 0.716193731 0.733619289 O 0.483600072 0.427911015 0.017604565 O 0.618499734 0.283806321 0.233619266 O 0.983599997 0.072089034 0.982395441 O 0.118499771 0.216193709 0.766380718 O 0.516399940 0.927911093 0.482395403 O 0.381500312 0.783806313 0.266380731 H 0.572496317 0.420158455 0.743250670 H 0.486755352 0.528549082 0.557600069 H 0.686004041 0.297742367 0.564693847 H 0.927504775 0.579841698 0.243250668 H 0.013242916 0.471447429 0.057600576 H 0.813997295 0.702256807 0.064692806 H 0.427504062 0.920158356 0.756749362 H 0.513244203 0.028550003 0.942399834 H 0.313996342 0.797742593 0.935306521 H 0.072494859 0.079841852 0.256749153 H 0.986756938 0.971447205 0.442399293 H 0.186002557 0.202256508 0.435307446 new positions in cart coord (alat unit) C 0.643211230 0.541132306 1.034448628 C 0.877724098 0.676032306 0.204985874 C 0.370745597 1.149715712 1.453940313 C 0.136232489 0.067448637 0.624476749 N 0.873125316 0.714208915 1.038509044 N 0.647809632 0.502957155 0.209046115 N 0.140831372 0.105625910 1.449879896 N 0.366146995 1.111540095 0.620416865 O 0.016628842 0.696327336 0.858667591 O 0.893803033 0.871726679 1.217020099 O 0.490349500 0.520838746 0.029204687 O 0.627131911 0.345439417 0.387557079 O 0.997327766 0.087744349 1.629721308 O 0.120153667 0.263143641 1.271368858 O 0.523607175 1.129421843 0.800258270 O 0.386824793 0.954022400 0.441905921 H 0.580486469 0.511402602 1.232997836 H 0.493548845 0.643331985 0.925017237 H 0.695578365 0.362401902 0.936785293 H 0.940449622 0.705763616 0.403534873 H 0.013427755 0.573829780 0.095555094 H 0.825357957 0.854763120 0.107320602 H 0.433470625 1.119985477 1.255391167 H 0.520407398 0.034750113 1.563371545 H 0.318378727 0.970985172 1.551604264 H 0.073506656 0.097180791 0.425927833 H 1.000528762 1.182412526 0.733907699 H 0.188598547 0.246179752 0.722142820 Ekin = 0.00535697 Ryd T = 25.2 K Etot = -393.59231714 second order charge density extrapolation NEW K-POINTS 0.2465589 0.2053952 0.1506999 0.5000000 0.2465589 0.2053952 -0.1506999 0.5000000 0.2465589 -0.2053952 0.1506999 0.5000000 0.2465589 -0.2053952 -0.1506999 0.5000000 extrapolated charge 96.29184, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 509.21 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 510.85 secs total energy = -393.59398456 ryd estimated scf accuracy < 0.00278043 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.90E-06, avg # of iterations = 4.0 total cpu time spent up to now is 513.46 secs total energy = -393.59768286 ryd estimated scf accuracy < 0.00911041 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.90E-06, avg # of iterations = 2.0 total cpu time spent up to now is 515.14 secs total energy = -393.59838863 ryd estimated scf accuracy < 0.00117598 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 1.0 total cpu time spent up to now is 516.33 secs total energy = -393.59836615 ryd estimated scf accuracy < 0.00099182 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 517.53 secs total energy = -393.59826434 ryd estimated scf accuracy < 0.00087529 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.12E-07, avg # of iterations = 1.0 total cpu time spent up to now is 518.72 secs total energy = -393.59795584 ryd estimated scf accuracy < 0.00060108 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.26E-07, avg # of iterations = 2.0 total cpu time spent up to now is 520.35 secs total energy = -393.59807351 ryd estimated scf accuracy < 0.00001913 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.99E-08, avg # of iterations = 3.0 total cpu time spent up to now is 522.24 secs total energy = -393.59807891 ryd estimated scf accuracy < 0.00000998 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 523.44 secs total energy = -393.59807415 ryd estimated scf accuracy < 0.00001324 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.0 total cpu time spent up to now is 524.82 secs total energy = -393.59807432 ryd estimated scf accuracy < 0.00000217 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.26E-09, avg # of iterations = 2.0 total cpu time spent up to now is 526.36 secs total energy = -393.59807456 ryd estimated scf accuracy < 0.00000028 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.92E-10, avg # of iterations = 1.0 total cpu time spent up to now is 527.57 secs total energy = -393.59807451 ryd estimated scf accuracy < 0.00000020 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 2.0 total cpu time spent up to now is 528.92 secs total energy = -393.59807453 ryd estimated scf accuracy < 0.00000003 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.62E-11, avg # of iterations = 3.0 total cpu time spent up to now is 530.65 secs total energy = -393.59807454 ryd estimated scf accuracy < 8.5E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.83E-12, avg # of iterations = 3.0 total cpu time spent up to now is 532.70 secs total energy = -393.59807453 ryd estimated scf accuracy < 0.00000002 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.83E-12, avg # of iterations = 3.0 total cpu time spent up to now is 534.71 secs total energy = -393.59807453 ryd estimated scf accuracy < 1.5E-09 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.55E-12, avg # of iterations = 4.0 total cpu time spent up to now is 536.42 secs total energy = -393.59807453 ryd estimated scf accuracy < 2.6E-10 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.71E-13, avg # of iterations = 4.0 total cpu time spent up to now is 538.30 secs total energy = -393.59807453 ryd estimated scf accuracy < 6.2E-11 ryd iteration # 19 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.47E-14, avg # of iterations = 4.0 total cpu time spent up to now is 540.00 secs End of self-consistent calculation ! total energy = -393.59807453 ryd estimated scf accuracy < 6.0E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00364077 0.00386536 0.00218035 atom 2 type 1 force = -0.00364304 -0.00385762 0.00217769 atom 3 type 1 force = -0.00364146 0.00386281 -0.00217952 atom 4 type 1 force = 0.00364304 -0.00385203 -0.00217505 atom 5 type 3 force = -0.00188131 -0.00169073 0.00014063 atom 6 type 3 force = 0.00187914 0.00169046 0.00014169 atom 7 type 3 force = 0.00188062 -0.00169074 -0.00014079 atom 8 type 3 force = -0.00187877 0.00168974 -0.00014211 atom 9 type 4 force = -0.00199317 -0.00021837 -0.00001074 atom 10 type 4 force = 0.00033707 -0.00293338 -0.00284680 atom 11 type 4 force = 0.00199351 0.00021869 -0.00001076 atom 12 type 4 force = -0.00033781 0.00293191 -0.00284541 atom 13 type 4 force = 0.00199341 -0.00021842 0.00001065 atom 14 type 4 force = -0.00033720 -0.00293297 0.00284635 atom 15 type 4 force = -0.00199392 0.00021872 0.00001057 atom 16 type 4 force = 0.00033833 0.00293118 0.00284492 atom 17 type 2 force = 0.00057841 0.00051671 0.00031864 atom 18 type 2 force = 0.00145934 0.00045148 0.00076540 atom 19 type 2 force = 0.00028368 0.00038416 0.00009155 atom 20 type 2 force = -0.00057960 -0.00051785 0.00031714 atom 21 type 2 force = -0.00145565 -0.00045109 0.00076409 atom 22 type 2 force = -0.00028144 -0.00038968 0.00009450 atom 23 type 2 force = -0.00057885 0.00051711 -0.00031810 atom 24 type 2 force = -0.00145837 0.00045149 -0.00076508 atom 25 type 2 force = -0.00028300 0.00038602 -0.00009261 atom 26 type 2 force = 0.00058033 -0.00051854 -0.00031638 atom 27 type 2 force = 0.00145555 -0.00045168 -0.00076426 atom 28 type 2 force = 0.00028038 -0.00039273 -0.00009657 Total force = 0.016001 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 4.65 0.00001449 0.00000000 -0.00000001 2.13 0.00 0.00 0.00000000 0.00003658 0.00000000 0.00 5.38 0.00 -0.00000001 0.00000000 0.00004381 0.00 0.00 6.44 Entering Dynamics; it = 16 time = 0.02178 pico-seconds new lattice vectors (alat unit) : 1.015158642 0.000000013 0.000000020 0.000000016 1.218498529 0.000000007 0.000000033 0.000000010 1.660272694 new unit-cell volume = 1929.6794 (a.u.)^3 new positions in cryst coord C 0.634558448 0.444759656 0.623638875 C 0.865441335 0.555239156 0.123639067 C 0.365441492 0.944759994 0.876361100 C 0.134558860 0.055238652 0.376360704 N 0.861024953 0.586718959 0.626016290 N 0.638974973 0.413281100 0.126016349 N 0.138975023 0.086718950 0.873983704 N 0.361024993 0.913281041 0.373983621 O 0.015972348 0.572047373 0.517602647 O 0.881525574 0.716011140 0.733488774 O 0.484027631 0.427952734 0.017602675 O 0.618474320 0.283988907 0.233488752 O 0.984027567 0.072047360 0.982397313 O 0.118474411 0.216011116 0.766511233 O 0.515972375 0.927952807 0.482397267 O 0.381525769 0.783988884 0.266511244 H 0.572690069 0.420304893 0.743328138 H 0.487336732 0.528719180 0.557784158 H 0.686313093 0.298057519 0.564745211 H 0.927310534 0.579694881 0.243327836 H 0.012662257 0.471277267 0.057784594 H 0.813690705 0.701936645 0.064746148 H 0.427310129 0.920304930 0.756672001 H 0.512663020 0.028720152 0.942215759 H 0.313688051 0.798059418 0.935254455 H 0.072689326 0.079694861 0.256672157 H 0.987337458 0.971276891 0.442215263 H 0.186307842 0.201933699 0.435252749 new positions in cart coord (alat unit) C 0.644177519 0.541939001 1.035410610 C 0.878560263 0.676558107 0.205274588 C 0.370981132 1.151188676 1.454998419 C 0.136598602 0.067308222 0.624861403 N 0.874076952 0.714916206 1.039357774 N 0.648660977 0.503582422 0.209221520 N 0.141081725 0.105666924 1.451051282 N 0.366497668 1.112831613 0.620914808 O 0.016214493 0.697038887 0.859361545 O 0.894888339 0.872458539 1.217791405 O 0.491364840 0.521459783 0.029225253 O 0.627849563 0.346040076 0.387655013 O 0.998944121 0.087789625 1.631047453 O 0.120270351 0.263209236 1.272617674 O 0.523793846 1.130709142 0.800911027 O 0.387309203 0.955289310 0.442481355 H 0.581371303 0.512140909 1.234127425 H 0.494724122 0.644243555 0.926073821 H 0.696716690 0.363182663 0.937631069 H 0.941367319 0.706357374 0.403990585 H 0.012854209 0.574250657 0.095938186 H 0.826025164 0.855308781 0.107496282 H 0.433787609 1.121390216 1.256281876 H 0.520434327 0.034995479 1.564335106 H 0.318443179 0.972434241 1.552777445 H 0.073791207 0.097108074 0.426145776 H 1.002304183 1.183499480 0.734197952 H 0.189132033 0.246055921 0.722638259 Ekin = 0.00574210 Ryd T = 24.9 K Etot = -393.59233243 second order charge density extrapolation NEW K-POINTS 0.2462669 0.2051705 0.1505777 0.5000000 0.2462669 0.2051705 -0.1505777 0.5000000 0.2462669 -0.2051705 0.1505777 0.5000000 0.2462669 -0.2051705 -0.1505777 0.5000000 extrapolated charge 96.29784, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 545.45 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 547.09 secs total energy = -393.59426051 ryd estimated scf accuracy < 0.00287039 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.99E-06, avg # of iterations = 3.0 total cpu time spent up to now is 549.40 secs total energy = -393.59810389 ryd estimated scf accuracy < 0.00894758 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.99E-06, avg # of iterations = 2.0 total cpu time spent up to now is 551.03 secs total energy = -393.59854333 ryd estimated scf accuracy < 0.00118728 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 1.0 total cpu time spent up to now is 552.22 secs total energy = -393.59845639 ryd estimated scf accuracy < 0.00047410 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.94E-07, avg # of iterations = 2.0 total cpu time spent up to now is 553.59 secs total energy = -393.59849331 ryd estimated scf accuracy < 0.00012545 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 3.0 total cpu time spent up to now is 555.02 secs total energy = -393.59850639 ryd estimated scf accuracy < 0.00010394 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 1.0 total cpu time spent up to now is 556.21 secs total energy = -393.59844016 ryd estimated scf accuracy < 0.00011650 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 2.0 total cpu time spent up to now is 557.88 secs total energy = -393.59846609 ryd estimated scf accuracy < 0.00000103 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 4.0 total cpu time spent up to now is 560.40 secs total energy = -393.59846692 ryd estimated scf accuracy < 0.00000148 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 1.0 total cpu time spent up to now is 561.62 secs total energy = -393.59846632 ryd estimated scf accuracy < 0.00000125 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 2.0 total cpu time spent up to now is 563.26 secs total energy = -393.59846650 ryd estimated scf accuracy < 0.00000006 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.56E-11, avg # of iterations = 2.0 total cpu time spent up to now is 564.81 secs total energy = -393.59846651 ryd estimated scf accuracy < 0.00000002 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.39E-11, avg # of iterations = 2.0 total cpu time spent up to now is 566.12 secs total energy = -393.59846651 ryd estimated scf accuracy < 9.3E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.68E-12, avg # of iterations = 4.0 total cpu time spent up to now is 568.08 secs total energy = -393.59846651 ryd estimated scf accuracy < 6.6E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.83E-12, avg # of iterations = 4.0 total cpu time spent up to now is 569.66 secs total energy = -393.59846651 ryd estimated scf accuracy < 1.4E-09 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.49E-12, avg # of iterations = 4.0 total cpu time spent up to now is 571.63 secs total energy = -393.59846651 ryd estimated scf accuracy < 1.1E-09 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.11E-12, avg # of iterations = 4.0 total cpu time spent up to now is 573.27 secs total energy = -393.59846651 ryd estimated scf accuracy < 1.0E-10 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.07E-13, avg # of iterations = 3.2 total cpu time spent up to now is 574.97 secs total energy = -393.59846651 ryd estimated scf accuracy < 2.7E-11 ryd iteration # 19 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.80E-14, avg # of iterations = 4.0 total cpu time spent up to now is 576.64 secs End of self-consistent calculation ! total energy = -393.59846651 ryd estimated scf accuracy < 1.8E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00406539 0.00253107 0.00323914 atom 2 type 1 force = -0.00404958 -0.00256564 0.00325140 atom 3 type 1 force = -0.00406032 0.00254273 -0.00324333 atom 4 type 1 force = 0.00404049 -0.00258390 -0.00325878 atom 5 type 3 force = -0.00154707 -0.00146872 -0.00004032 atom 6 type 3 force = 0.00154449 0.00146707 -0.00003889 atom 7 type 3 force = 0.00154643 -0.00146820 0.00003975 atom 8 type 3 force = -0.00154389 0.00146585 0.00003776 atom 9 type 4 force = -0.00181176 -0.00026014 -0.00003567 atom 10 type 4 force = 0.00042024 -0.00259261 -0.00241096 atom 11 type 4 force = 0.00181191 0.00026053 -0.00003584 atom 12 type 4 force = -0.00042126 0.00259104 -0.00240973 atom 13 type 4 force = 0.00181183 -0.00026027 0.00003594 atom 14 type 4 force = -0.00042043 -0.00259217 0.00241057 atom 15 type 4 force = -0.00181209 0.00026068 0.00003611 atom 16 type 4 force = 0.00042167 0.00259025 0.00240923 atom 17 type 2 force = 0.00100091 0.00066407 -0.00085086 atom 18 type 2 force = 0.00065066 0.00072126 0.00022442 atom 19 type 2 force = -0.00017525 0.00093994 0.00047467 atom 20 type 2 force = -0.00100077 -0.00066514 -0.00084826 atom 21 type 2 force = -0.00065196 -0.00071916 0.00022709 atom 22 type 2 force = 0.00016363 -0.00090353 0.00045464 atom 23 type 2 force = -0.00100083 0.00066446 0.00084996 atom 24 type 2 force = -0.00065117 0.00072072 -0.00022531 atom 25 type 2 force = 0.00017136 0.00092768 -0.00046792 atom 26 type 2 force = 0.00100076 -0.00066601 0.00084706 atom 27 type 2 force = 0.00065353 -0.00071897 -0.00022866 atom 28 type 2 force = -0.00015691 -0.00088289 -0.00044321 Total force = 0.015277 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 4.47 0.00001626 0.00000001 0.00000001 2.39 0.00 0.00 0.00000001 0.00003537 0.00000000 0.00 5.20 0.00 0.00000001 0.00000000 0.00003952 0.00 0.00 5.81 Entering Dynamics; it = 17 time = 0.02323 pico-seconds new lattice vectors (alat unit) : 1.016378743 0.000000018 0.000000024 0.000000022 1.219862475 0.000000010 0.000000040 0.000000014 1.661645081 new unit-cell volume = 1935.7601 (a.u.)^3 new positions in cryst coord C 0.634802970 0.444883607 0.623759494 C 0.865197602 0.555113294 0.123760259 C 0.365197237 0.944884580 0.876240295 C 0.134802050 0.055111820 0.376239215 N 0.860934537 0.586647176 0.626014638 N 0.639065344 0.413352886 0.126014748 N 0.139065433 0.086647169 0.873985335 N 0.360934614 0.913352800 0.373985182 O 0.015536549 0.571993916 0.517596990 O 0.881564560 0.715812922 0.733352577 O 0.484463411 0.428006266 0.017596992 O 0.618435220 0.284187098 0.233352560 O 0.984463358 0.071993878 0.982403015 O 0.118435401 0.215812901 0.766647429 O 0.515536599 0.928006367 0.482402995 O 0.381564913 0.784187054 0.266647436 H 0.572876353 0.420405906 0.743222401 H 0.487774075 0.529145787 0.557873724 H 0.686234979 0.298364094 0.564860588 H 0.927123331 0.579593176 0.243221921 H 0.012223363 0.470851427 0.057875471 H 0.813767795 0.701626240 0.064862558 H 0.427123526 0.920406188 0.756777805 H 0.512225146 0.029146560 0.942125765 H 0.313765847 0.798367263 0.935138735 H 0.072876995 0.079592756 0.256778170 H 0.987777451 0.970851220 0.442123702 H 0.186231460 0.201621040 0.435135765 new positions in cart coord (alat unit) C 0.645200280 0.542696838 1.036466915 C 0.879368469 0.677161894 0.205645652 C 0.371178764 1.152629261 1.456000394 C 0.137009954 0.067228849 0.625176045 N 0.875035601 0.715628900 1.040214171 N 0.649532445 0.504233688 0.209391806 N 0.141343186 0.105697645 1.452253437 N 0.366846304 1.114164819 0.621430656 O 0.015791052 0.697753921 0.860062498 O 0.896003524 0.873193349 1.218571730 O 0.492398323 0.522108792 0.029239971 O 0.628564427 0.346669191 0.387749151 O 1.000587671 0.087822662 1.632405161 O 0.120375260 0.263262073 1.273895934 O 0.523980481 1.132040160 0.801582586 O 0.387814495 0.956600371 0.443073418 H 0.582259386 0.512837410 1.234971864 H 0.495763235 0.645485107 0.926988146 H 0.697474674 0.363963183 0.938597837 H 0.942308468 0.707023987 0.404148537 H 0.012423579 0.574373988 0.096168497 H 0.827096307 0.855887537 0.107778578 H 0.434119323 1.122768990 1.257496136 H 0.520614788 0.035554818 1.565478656 H 0.318904992 0.973898285 1.553868694 H 0.074070641 0.097092221 0.426674186 H 1.003956043 1.184304997 0.734652708 H 0.189281719 0.245949950 0.723041209 Ekin = 0.00606338 Ryd T = 24.8 K Etot = -393.59240312 second order charge density extrapolation NEW K-POINTS 0.2459713 0.2049411 0.1504533 0.5000000 0.2459713 0.2049411 -0.1504533 0.5000000 0.2459713 -0.2049411 0.1504533 0.5000000 0.2459713 -0.2049411 -0.1504533 0.5000000 extrapolated charge 96.30325, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 582.06 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 583.70 secs total energy = -393.59441091 ryd estimated scf accuracy < 0.00305220 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.18E-06, avg # of iterations = 4.0 total cpu time spent up to now is 586.25 secs total energy = -393.59844123 ryd estimated scf accuracy < 0.00956309 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.18E-06, avg # of iterations = 2.0 total cpu time spent up to now is 587.87 secs total energy = -393.59897125 ryd estimated scf accuracy < 0.00124613 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 1.0 total cpu time spent up to now is 589.07 secs total energy = -393.59882832 ryd estimated scf accuracy < 0.00059049 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.15E-07, avg # of iterations = 2.0 total cpu time spent up to now is 590.45 secs total energy = -393.59885057 ryd estimated scf accuracy < 0.00012719 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.5 total cpu time spent up to now is 591.82 secs total energy = -393.59883391 ryd estimated scf accuracy < 0.00004884 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 3.0 total cpu time spent up to now is 593.65 secs total energy = -393.59884781 ryd estimated scf accuracy < 0.00000064 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.69E-10, avg # of iterations = 4.0 total cpu time spent up to now is 596.15 secs total energy = -393.59884785 ryd estimated scf accuracy < 0.00000241 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.69E-10, avg # of iterations = 3.0 total cpu time spent up to now is 597.95 secs total energy = -393.59884769 ryd estimated scf accuracy < 0.00000071 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.69E-10, avg # of iterations = 2.0 total cpu time spent up to now is 599.54 secs total energy = -393.59884778 ryd estimated scf accuracy < 0.00000005 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.23E-11, avg # of iterations = 3.0 total cpu time spent up to now is 601.04 secs total energy = -393.59884778 ryd estimated scf accuracy < 0.00000004 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.07E-11, avg # of iterations = 3.0 total cpu time spent up to now is 602.45 secs total energy = -393.59884778 ryd estimated scf accuracy < 0.00000002 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.43E-11, avg # of iterations = 1.0 total cpu time spent up to now is 603.64 secs total energy = -393.59884777 ryd estimated scf accuracy < 7.5E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.83E-12, avg # of iterations = 3.0 total cpu time spent up to now is 605.52 secs total energy = -393.59884778 ryd estimated scf accuracy < 1.3E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.34E-12, avg # of iterations = 3.0 total cpu time spent up to now is 606.96 secs total energy = -393.59884778 ryd estimated scf accuracy < 1.5E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.59E-13, avg # of iterations = 4.0 total cpu time spent up to now is 609.18 secs total energy = -393.59884778 ryd estimated scf accuracy < 1.3E-10 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.35E-13, avg # of iterations = 4.0 total cpu time spent up to now is 610.81 secs total energy = -393.59884778 ryd estimated scf accuracy < 4.3E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.49E-14, avg # of iterations = 4.0 total cpu time spent up to now is 612.36 secs End of self-consistent calculation ! total energy = -393.59884778 ryd estimated scf accuracy < 2.8E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00260328 0.00382382 0.00116415 atom 2 type 1 force = -0.00260599 -0.00385169 0.00118177 atom 3 type 1 force = -0.00260439 0.00383341 -0.00116998 atom 4 type 1 force = 0.00260790 -0.00386811 -0.00119254 atom 5 type 3 force = -0.00099274 -0.00164921 -0.00007342 atom 6 type 3 force = 0.00099030 0.00164110 -0.00007114 atom 7 type 3 force = 0.00099187 -0.00164656 0.00007280 atom 8 type 3 force = -0.00098926 0.00163677 0.00007028 atom 9 type 4 force = -0.00170974 -0.00028216 -0.00010942 atom 10 type 4 force = 0.00041066 -0.00222389 -0.00199780 atom 11 type 4 force = 0.00171120 0.00028357 -0.00010791 atom 12 type 4 force = -0.00041400 0.00222099 -0.00199550 atom 13 type 4 force = 0.00171056 -0.00028253 0.00010872 atom 14 type 4 force = -0.00041166 -0.00222309 0.00199716 atom 15 type 4 force = -0.00171260 0.00028423 0.00010694 atom 16 type 4 force = 0.00041558 0.00221945 0.00199446 atom 17 type 2 force = 0.00082643 0.00068933 0.00018223 atom 18 type 2 force = 0.00170150 -0.00042868 0.00115031 atom 19 type 2 force = -0.00004458 0.00073101 0.00023124 atom 20 type 2 force = -0.00082304 -0.00069005 0.00019413 atom 21 type 2 force = -0.00168597 0.00041771 0.00114112 atom 22 type 2 force = 0.00003241 -0.00068175 0.00020536 atom 23 type 2 force = -0.00082520 0.00068955 -0.00018629 atom 24 type 2 force = -0.00169647 -0.00042499 -0.00114733 atom 25 type 2 force = 0.00004049 0.00071449 -0.00022253 atom 26 type 2 force = 0.00082107 -0.00069062 -0.00020048 atom 27 type 2 force = 0.00167779 0.00041096 -0.00113610 atom 28 type 2 force = -0.00002541 -0.00065304 -0.00019023 Total force = 0.013389 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 4.35 0.00001361 0.00000001 -0.00000001 2.00 0.00 0.00 0.00000001 0.00003285 0.00000001 0.00 4.83 0.00 -0.00000001 0.00000001 0.00004217 0.00 0.00 6.20 Entering Dynamics; it = 18 time = 0.02468 pico-seconds new lattice vectors (alat unit) : 1.017614179 0.000000034 0.000000018 0.000000041 1.221255694 0.000000018 0.000000030 0.000000024 1.663044922 new unit-cell volume = 1941.9612 (a.u.)^3 new positions in cryst coord C 0.634983560 0.445112578 0.623807346 C 0.865016854 0.554882794 0.123808862 C 0.365016596 0.945114058 0.876192199 C 0.134982802 0.054880558 0.376190183 N 0.860867038 0.586551226 0.626011459 N 0.639132954 0.413448745 0.126011654 N 0.139132963 0.086551247 0.873988492 N 0.360866938 0.913448598 0.373988245 O 0.015094119 0.571931931 0.517578135 O 0.881611621 0.715601270 0.733211687 O 0.484905843 0.428068522 0.017578424 O 0.618387718 0.284398671 0.233211699 O 0.984905810 0.071931838 0.982421732 O 0.118388209 0.215601270 0.766788311 O 0.515094139 0.928068726 0.482421373 O 0.381612626 0.784398575 0.266788288 H 0.573095609 0.420560893 0.743263495 H 0.488200035 0.529041197 0.558052801 H 0.686209737 0.298750435 0.564948311 H 0.926906110 0.579438775 0.243264922 H 0.011795109 0.470954980 0.058055699 H 0.813786630 0.701239885 0.064945878 H 0.426904965 0.920560984 0.756736055 H 0.511798402 0.029042319 0.941946298 H 0.313789037 0.798753614 0.935052430 H 0.073093070 0.079438641 0.256734161 H 0.988207313 0.970954097 0.441942723 H 0.186216744 0.201234758 0.435055363 new positions in cart coord (alat unit) C 0.646168311 0.543596308 1.037419658 C 0.880253442 0.677653804 0.205899724 C 0.371446129 1.154225958 1.457147012 C 0.137360427 0.067023207 0.625621177 N 0.876030547 0.716329069 1.041085204 N 0.650390777 0.504926659 0.209563061 N 0.141583705 0.105701229 1.453482128 N 0.367223361 1.115554322 0.621959275 O 0.015360028 0.698475141 0.860755699 O 0.897140537 0.873932174 1.219364002 O 0.493447080 0.522781137 0.029233725 O 0.629280128 0.347323523 0.387841547 O 1.002254150 0.087847224 1.633811492 O 0.120473552 0.263304302 1.275203413 O 0.524167152 1.133409246 0.802288440 O 0.388334459 0.957951246 0.443680929 H 0.583190257 0.513612423 1.236080599 H 0.496799316 0.646094604 0.928066896 H 0.698296787 0.364850707 0.939534438 H 0.943232832 0.707642941 0.404560521 H 0.012002891 0.575156452 0.096549243 H 0.828120844 0.856393232 0.108007940 H 0.434424605 1.124240376 1.258486078 H 0.520813340 0.035468137 1.566499018 H 0.319316234 0.975482433 1.555034215 H 0.074380555 0.097014902 0.426960446 H 1.005613826 1.185783264 0.734970636 H 0.189496821 0.245759111 0.723516619 Ekin = 0.00635835 Ryd T = 24.7 K Etot = -393.59248943 second order charge density extrapolation NEW K-POINTS 0.2456727 0.2047073 0.1503267 0.5000000 0.2456727 0.2047073 -0.1503267 0.5000000 0.2456727 -0.2047073 0.1503267 0.5000000 0.2456727 -0.2047073 -0.1503267 0.5000000 extrapolated charge 96.30823, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 617.81 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 619.44 secs total energy = -393.59450486 ryd estimated scf accuracy < 0.00328949 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.43E-06, avg # of iterations = 4.0 total cpu time spent up to now is 622.00 secs total energy = -393.59874420 ryd estimated scf accuracy < 0.01032913 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.43E-06, avg # of iterations = 2.0 total cpu time spent up to now is 623.64 secs total energy = -393.59948580 ryd estimated scf accuracy < 0.00130393 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 1.0 total cpu time spent up to now is 624.84 secs total energy = -393.59937080 ryd estimated scf accuracy < 0.00093100 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.70E-07, avg # of iterations = 1.0 total cpu time spent up to now is 626.03 secs total energy = -393.59912537 ryd estimated scf accuracy < 0.00057073 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.95E-07, avg # of iterations = 2.0 total cpu time spent up to now is 627.66 secs total energy = -393.59920500 ryd estimated scf accuracy < 0.00002621 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.73E-08, avg # of iterations = 3.0 total cpu time spent up to now is 629.78 secs total energy = -393.59922302 ryd estimated scf accuracy < 0.00002047 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 1.0 total cpu time spent up to now is 630.98 secs total energy = -393.59921341 ryd estimated scf accuracy < 0.00001787 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 2.0 total cpu time spent up to now is 632.61 secs total energy = -393.59921660 ryd estimated scf accuracy < 0.00000042 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.42E-10, avg # of iterations = 3.0 total cpu time spent up to now is 634.42 secs total energy = -393.59921667 ryd estimated scf accuracy < 0.00000015 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 3.0 total cpu time spent up to now is 635.88 secs total energy = -393.59921667 ryd estimated scf accuracy < 0.00000006 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.38E-11, avg # of iterations = 3.0 total cpu time spent up to now is 637.50 secs total energy = -393.59921667 ryd estimated scf accuracy < 0.00000003 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.80E-11, avg # of iterations = 2.0 total cpu time spent up to now is 638.94 secs total energy = -393.59921667 ryd estimated scf accuracy < 2.4E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.49E-12, avg # of iterations = 3.2 total cpu time spent up to now is 640.97 secs total energy = -393.59921667 ryd estimated scf accuracy < 3.1E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.49E-12, avg # of iterations = 3.0 total cpu time spent up to now is 642.51 secs total energy = -393.59921667 ryd estimated scf accuracy < 8.2E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.56E-13, avg # of iterations = 3.0 total cpu time spent up to now is 644.37 secs total energy = -393.59921667 ryd estimated scf accuracy < 5.6E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.85E-14, avg # of iterations = 3.5 total cpu time spent up to now is 646.44 secs total energy = -393.59921667 ryd estimated scf accuracy < 2.7E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.85E-14, avg # of iterations = 4.0 total cpu time spent up to now is 648.11 secs End of self-consistent calculation ! total energy = -393.59921667 ryd estimated scf accuracy < 4.3E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00292165 0.00240750 0.00301203 atom 2 type 1 force = -0.00294142 -0.00238533 0.00302244 atom 3 type 1 force = -0.00292821 0.00240071 -0.00301611 atom 4 type 1 force = 0.00295606 -0.00237143 -0.00302714 atom 5 type 3 force = -0.00089466 -0.00116937 -0.00052318 atom 6 type 3 force = 0.00089009 0.00115584 -0.00051504 atom 7 type 3 force = 0.00089366 -0.00116502 0.00052037 atom 8 type 3 force = -0.00088863 0.00114814 0.00050969 atom 9 type 4 force = -0.00147001 -0.00038450 -0.00008186 atom 10 type 4 force = 0.00051457 -0.00203347 -0.00158490 atom 11 type 4 force = 0.00147102 0.00038666 -0.00008281 atom 12 type 4 force = -0.00051878 0.00202844 -0.00158102 atom 13 type 4 force = 0.00147004 -0.00038525 0.00008259 atom 14 type 4 force = -0.00051599 -0.00203173 0.00158337 atom 15 type 4 force = -0.00147168 0.00038773 0.00008345 atom 16 type 4 force = 0.00052106 0.00202551 0.00157863 atom 17 type 2 force = 0.00120445 0.00090103 -0.00084773 atom 18 type 2 force = 0.00063536 0.00059763 0.00034954 atom 19 type 2 force = 0.00008361 0.00051636 0.00021156 atom 20 type 2 force = -0.00120935 -0.00090242 -0.00085441 atom 21 type 2 force = -0.00060883 -0.00061458 0.00033312 atom 22 type 2 force = -0.00007769 -0.00050351 0.00021204 atom 23 type 2 force = -0.00120607 0.00090153 0.00085002 atom 24 type 2 force = -0.00062661 0.00060340 -0.00034414 atom 25 type 2 force = -0.00008176 0.00051163 -0.00021146 atom 26 type 2 force = 0.00121183 -0.00090258 0.00085764 atom 27 type 2 force = 0.00059312 -0.00062529 -0.00032301 atom 28 type 2 force = 0.00007319 -0.00049765 -0.00021366 Total force = 0.012530 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 4.46 0.00001612 0.00000000 -0.00000006 2.37 0.00 -0.01 0.00000000 0.00003544 0.00000000 0.00 5.21 0.00 -0.00000006 0.00000000 0.00003938 -0.01 0.00 5.79 Entering Dynamics; it = 19 time = 0.02614 pico-seconds new lattice vectors (alat unit) : 1.018867573 0.000000032 -0.000000034 0.000000039 1.222680666 0.000000017 -0.000000055 0.000000023 1.664470430 new unit-cell volume = 1948.2904 (a.u.)^3 new positions in cryst coord C 0.635183526 0.445245967 0.623936500 C 0.864815201 0.554750584 0.123938628 C 0.364816098 0.945247071 0.876062831 C 0.135185548 0.054749167 0.376060192 N 0.860788536 0.586466628 0.625982303 N 0.639211762 0.413533101 0.125982687 N 0.139211600 0.086466735 0.874017574 N 0.360787857 0.913532804 0.374017058 O 0.014655546 0.571831108 0.517562933 O 0.881682839 0.715369818 0.733078416 O 0.485344263 0.428169808 0.017563016 O 0.618315783 0.284629965 0.233078514 O 0.985344311 0.071830825 0.982437095 O 0.118316743 0.215369861 0.766921543 O 0.514655784 0.928170238 0.482436922 O 0.381684958 0.784629781 0.266921412 H 0.573360227 0.420724811 0.743141093 H 0.488456705 0.529275324 0.558137276 H 0.686292704 0.299151647 0.565070943 H 0.926643705 0.579276720 0.243142931 H 0.011556351 0.470719795 0.058133646 H 0.813708580 0.700842045 0.065071137 H 0.426641112 0.920724271 0.756858320 H 0.511547635 0.029276947 0.941863972 H 0.313707496 0.799153697 0.934928982 H 0.073354307 0.079277664 0.256855899 H 0.988435101 0.970718712 0.441868853 H 0.186290526 0.200839056 0.434928182 new positions in cart coord (alat unit) C 0.647167880 0.544393671 1.038523841 C 0.881132180 0.678282844 0.206292162 C 0.371699281 1.155735351 1.458180682 C 0.137736153 0.066940761 0.625941065 N 0.877029515 0.717061450 1.041929014 N 0.651272146 0.505618951 0.209694443 N 0.141838140 0.105721230 1.454776404 N 0.367595063 1.116958917 0.622540337 O 0.014932054 0.699166853 0.861468207 O 0.898318042 0.874668891 1.220187329 O 0.494501547 0.523514963 0.029233112 O 0.629981900 0.348011580 0.387952279 O 1.003935316 0.087826215 1.635237462 O 0.120549059 0.263328587 1.276518231 O 0.524366100 1.134855833 0.803001989 O 0.388886442 0.959351682 0.444282799 H 0.584178119 0.514412128 1.236936362 H 0.497672687 0.647134735 0.929002984 H 0.699241362 0.365766970 0.940543858 H 0.944127232 0.708270481 0.404704197 H 0.011774406 0.575539994 0.096761743 H 0.829061310 0.856906046 0.108308968 H 0.434690788 1.125751797 1.259768295 H 0.521199247 0.035796396 1.567704714 H 0.319626375 0.977109807 1.556161648 H 0.074738313 0.096931275 0.427529048 H 1.007084486 1.186879044 0.735477623 H 0.189805360 0.245562047 0.723925096 Ekin = 0.00656110 Ryd T = 24.6 K Etot = -393.59265557 second order charge density extrapolation NEW K-POINTS 0.2453705 0.2044688 0.1501979 0.5000000 0.2453704 0.2044688 -0.1501979 0.5000000 0.2453705 -0.2044688 0.1501979 0.5000000 0.2453705 -0.2044688 -0.1501979 0.5000000 extrapolated charge 96.31327, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 653.50 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 655.14 secs total energy = -393.59475844 ryd estimated scf accuracy < 0.00329585 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.43E-06, avg # of iterations = 4.0 total cpu time spent up to now is 657.70 secs total energy = -393.59911806 ryd estimated scf accuracy < 0.01042900 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.43E-06, avg # of iterations = 2.0 total cpu time spent up to now is 659.32 secs total energy = -393.59979061 ryd estimated scf accuracy < 0.00135762 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 1.0 total cpu time spent up to now is 660.52 secs total energy = -393.59967069 ryd estimated scf accuracy < 0.00084405 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.79E-07, avg # of iterations = 1.0 total cpu time spent up to now is 661.72 secs total energy = -393.59949714 ryd estimated scf accuracy < 0.00046225 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.82E-07, avg # of iterations = 3.0 total cpu time spent up to now is 663.47 secs total energy = -393.59955162 ryd estimated scf accuracy < 0.00002994 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.12E-08, avg # of iterations = 3.0 total cpu time spent up to now is 665.53 secs total energy = -393.59956322 ryd estimated scf accuracy < 0.00000668 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.96E-09, avg # of iterations = 2.0 total cpu time spent up to now is 666.86 secs total energy = -393.59956295 ryd estimated scf accuracy < 0.00000269 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.80E-09, avg # of iterations = 2.0 total cpu time spent up to now is 668.17 secs total energy = -393.59956273 ryd estimated scf accuracy < 0.00000105 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 3.0 total cpu time spent up to now is 669.67 secs total energy = -393.59956274 ryd estimated scf accuracy < 0.00000025 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.56E-10, avg # of iterations = 2.0 total cpu time spent up to now is 671.20 secs total energy = -393.59956275 ryd estimated scf accuracy < 0.00000004 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.83E-11, avg # of iterations = 3.0 total cpu time spent up to now is 672.88 secs total energy = -393.59956276 ryd estimated scf accuracy < 6.1E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.33E-12, avg # of iterations = 3.0 total cpu time spent up to now is 674.42 secs total energy = -393.59956276 ryd estimated scf accuracy < 2.1E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.23E-12, avg # of iterations = 3.0 total cpu time spent up to now is 676.39 secs total energy = -393.59956276 ryd estimated scf accuracy < 1.2E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.25E-12, avg # of iterations = 3.0 total cpu time spent up to now is 678.19 secs total energy = -393.59956276 ryd estimated scf accuracy < 5.1E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.32E-13, avg # of iterations = 4.0 total cpu time spent up to now is 679.89 secs total energy = -393.59956276 ryd estimated scf accuracy < 7.4E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.72E-14, avg # of iterations = 4.0 total cpu time spent up to now is 681.72 secs End of self-consistent calculation ! total energy = -393.59956276 ryd estimated scf accuracy < 8.2E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00186978 0.00381892 0.00043596 atom 2 type 1 force = -0.00178302 -0.00385716 0.00039062 atom 3 type 1 force = -0.00184145 0.00383157 -0.00042090 atom 4 type 1 force = 0.00173049 -0.00388303 -0.00036645 atom 5 type 3 force = -0.00075456 -0.00102776 -0.00018073 atom 6 type 3 force = 0.00074945 0.00102037 -0.00018146 atom 7 type 3 force = 0.00075241 -0.00102484 0.00018084 atom 8 type 3 force = -0.00074627 0.00101787 0.00018439 atom 9 type 4 force = -0.00127404 -0.00035384 -0.00022766 atom 10 type 4 force = 0.00057019 -0.00185239 -0.00144681 atom 11 type 4 force = 0.00128023 0.00035368 -0.00022394 atom 12 type 4 force = -0.00057220 0.00184818 -0.00144333 atom 13 type 4 force = 0.00127698 -0.00035353 0.00022533 atom 14 type 4 force = -0.00057109 -0.00185103 0.00144587 atom 15 type 4 force = -0.00128459 0.00035334 0.00022090 atom 16 type 4 force = 0.00057270 0.00184592 0.00144127 atom 17 type 2 force = 0.00085703 0.00076288 0.00065487 atom 18 type 2 force = 0.00182536 -0.00037453 0.00127608 atom 19 type 2 force = 0.00009279 0.00003108 -0.00001668 atom 20 type 2 force = -0.00086492 -0.00077041 0.00064320 atom 21 type 2 force = -0.00190005 0.00041721 0.00133099 atom 22 type 2 force = -0.00009654 -0.00001637 -0.00002250 atom 23 type 2 force = -0.00085970 0.00076544 -0.00065084 atom 24 type 2 force = -0.00185017 -0.00038885 -0.00129427 atom 25 type 2 force = -0.00009379 0.00002649 0.00001855 atom 26 type 2 force = 0.00086922 -0.00077498 -0.00063613 atom 27 type 2 force = 0.00194531 0.00044176 -0.00136419 atom 28 type 2 force = 0.00010048 -0.00000600 0.00002706 Total force = 0.011785 Total SCF correction = 0.000007 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 4.37 0.00001201 -0.00000003 0.00000007 1.77 0.00 0.01 -0.00000003 0.00003422 0.00000001 0.00 5.03 0.00 0.00000007 0.00000001 0.00004292 0.01 0.00 6.31 Entering Dynamics; it = 20 time = 0.02759 pico-seconds new lattice vectors (alat unit) : 1.020134601 0.000000004 -0.000000007 0.000000004 1.224136332 0.000000024 -0.000000012 0.000000033 1.665924014 new unit-cell volume = 1954.7412 (a.u.)^3 new positions in cryst coord C 0.635303961 0.445459486 0.623950438 C 0.864702805 0.554538533 0.123950392 C 0.364698295 0.945460155 0.876049620 C 0.135293021 0.054538173 0.376049592 N 0.860705284 0.586371726 0.625970684 N 0.639294936 0.413627907 0.125970930 N 0.139294820 0.086371854 0.874029236 N 0.360704812 0.913627666 0.374029069 O 0.014222077 0.571729905 0.517509467 O 0.881771205 0.715132689 0.732940136 O 0.485778633 0.428270524 0.017510668 O 0.618226978 0.284866961 0.232940328 O 0.985778314 0.071729902 0.982489900 O 0.118228202 0.215132792 0.767059801 O 0.514220724 0.928270564 0.482488395 O 0.381773911 0.784866726 0.267059541 H 0.573552082 0.420869726 0.743249946 H 0.488824606 0.529201030 0.558295951 H 0.686430933 0.299169557 0.565049740 H 0.926449108 0.579129623 0.243250462 H 0.011201332 0.470796319 0.058287069 H 0.813657982 0.700846602 0.065060246 H 0.426448313 0.920869939 0.756749916 H 0.511184056 0.029201817 0.941707060 H 0.313596601 0.799161936 0.934947685 H 0.073550504 0.079129193 0.256749162 H 0.988782582 0.970796130 0.441718524 H 0.186295770 0.200845997 0.434931532 new positions in cart coord (alat unit) C 0.648095548 0.545303164 1.039454024 C 0.882113252 0.678830772 0.206491941 C 0.372041343 1.157372155 1.459432120 C 0.138017088 0.066762172 0.626470046 N 0.878035236 0.717798957 1.042819602 N 0.652166885 0.506336955 0.209858003 N 0.142099456 0.105730953 1.456066294 N 0.367967459 1.118404833 0.623104028 O 0.014508429 0.699875366 0.862131462 O 0.899525311 0.875419933 1.221022585 O 0.495559594 0.524261510 0.029171449 O 0.630674730 0.348716006 0.388060888 O 1.005626556 0.087807215 1.636753512 O 0.120608672 0.263351892 1.277863346 O 0.524574352 1.136329741 0.803789022 O 0.389460776 0.960783885 0.444900919 H 0.585100318 0.515201949 1.238197939 H 0.498666890 0.647814227 0.930078641 H 0.700251941 0.366224345 0.941329933 H 0.945102791 0.708933624 0.405236793 H 0.011426867 0.576318881 0.097101838 H 0.830040664 0.857931794 0.108385437 H 0.435034675 1.127270375 1.260687876 H 0.521476532 0.035747038 1.568812402 H 0.319910735 0.978283192 1.557551817 H 0.075031411 0.096864929 0.427724595 H 1.008691324 1.188386832 0.735869512 H 0.190046756 0.245862897 0.724562887 Ekin = 0.00677399 Ryd T = 24.6 K Etot = -393.59278877 second order charge density extrapolation NEW K-POINTS 0.2450657 0.2042256 0.1500669 0.5000000 0.2450657 0.2042256 -0.1500669 0.5000000 0.2450657 -0.2042256 0.1500669 0.5000000 0.2450657 -0.2042256 -0.1500669 0.5000000 extrapolated charge 96.31834, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 687.13 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 688.77 secs total energy = -393.59478320 ryd estimated scf accuracy < 0.00358277 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.73E-06, avg # of iterations = 3.0 total cpu time spent up to now is 691.10 secs total energy = -393.59938681 ryd estimated scf accuracy < 0.01070531 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.73E-06, avg # of iterations = 2.0 total cpu time spent up to now is 692.73 secs total energy = -393.59994616 ryd estimated scf accuracy < 0.00136235 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 1.0 total cpu time spent up to now is 693.93 secs total energy = -393.59986404 ryd estimated scf accuracy < 0.00053964 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.62E-07, avg # of iterations = 2.0 total cpu time spent up to now is 695.27 secs total energy = -393.59989976 ryd estimated scf accuracy < 0.00017405 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.81E-07, avg # of iterations = 3.0 total cpu time spent up to now is 696.68 secs total energy = -393.59991299 ryd estimated scf accuracy < 0.00014416 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 697.88 secs total energy = -393.59986601 ryd estimated scf accuracy < 0.00015313 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 699.08 secs total energy = -393.59985058 ryd estimated scf accuracy < 0.00004189 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.36E-08, avg # of iterations = 3.0 total cpu time spent up to now is 700.91 secs total energy = -393.59986160 ryd estimated scf accuracy < 0.00000132 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 3.0 total cpu time spent up to now is 702.73 secs total energy = -393.59986149 ryd estimated scf accuracy < 0.00000136 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 2.0 total cpu time spent up to now is 704.11 secs total energy = -393.59986145 ryd estimated scf accuracy < 0.00000037 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.84E-10, avg # of iterations = 4.0 total cpu time spent up to now is 706.27 secs total energy = -393.59986156 ryd estimated scf accuracy < 0.00000020 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 3.0 total cpu time spent up to now is 707.71 secs total energy = -393.59986153 ryd estimated scf accuracy < 0.00000006 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.62E-11, avg # of iterations = 4.0 total cpu time spent up to now is 710.20 secs total energy = -393.59986150 ryd estimated scf accuracy < 0.00000027 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.62E-11, avg # of iterations = 4.0 total cpu time spent up to now is 712.58 secs total energy = -393.59986155 ryd estimated scf accuracy < 0.00000004 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.12E-11, avg # of iterations = 4.0 total cpu time spent up to now is 714.48 secs total energy = -393.59986156 ryd estimated scf accuracy < 0.00000001 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.05E-11, avg # of iterations = 4.0 total cpu time spent up to now is 716.11 secs total energy = -393.59986156 ryd estimated scf accuracy < 2.1E-09 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.20E-12, avg # of iterations = 4.0 total cpu time spent up to now is 717.76 secs total energy = -393.59986156 ryd estimated scf accuracy < 6.1E-11 ryd iteration # 19 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.38E-14, avg # of iterations = 3.5 total cpu time spent up to now is 720.01 secs total energy = -393.59986156 ryd estimated scf accuracy < 2.1E-11 ryd iteration # 20 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.18E-14, avg # of iterations = 3.0 total cpu time spent up to now is 721.67 secs End of self-consistent calculation ! total energy = -393.59986156 ryd estimated scf accuracy < 1.1E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00289070 -0.00006916 0.00192481 atom 2 type 1 force = -0.00272481 -0.00003581 0.00191072 atom 3 type 1 force = -0.00284195 -0.00005337 -0.00191041 atom 4 type 1 force = 0.00261778 -0.00016184 -0.00192853 atom 5 type 3 force = -0.00034298 -0.00073911 -0.00104471 atom 6 type 3 force = 0.00036384 0.00078695 -0.00106602 atom 7 type 3 force = 0.00035121 -0.00075479 0.00105003 atom 8 type 3 force = -0.00038156 0.00080801 0.00106923 atom 9 type 4 force = -0.00144207 -0.00027196 0.00034104 atom 10 type 4 force = 0.00062597 -0.00184183 -0.00126192 atom 11 type 4 force = 0.00143406 0.00027343 0.00032409 atom 12 type 4 force = -0.00061319 0.00185341 -0.00126265 atom 13 type 4 force = 0.00143709 -0.00027286 -0.00033249 atom 14 type 4 force = -0.00062088 -0.00184487 0.00126057 atom 15 type 4 force = -0.00142648 0.00027687 -0.00031042 atom 16 type 4 force = 0.00060550 0.00186006 0.00126467 atom 17 type 2 force = 0.00148638 0.00106854 -0.00136130 atom 18 type 2 force = 0.00086910 0.00044470 0.00048709 atom 19 type 2 force = -0.00070518 0.00263463 0.00142120 atom 20 type 2 force = -0.00147435 -0.00109391 -0.00135463 atom 21 type 2 force = -0.00097221 -0.00040738 0.00057864 atom 22 type 2 force = 0.00060336 -0.00260322 0.00137492 atom 23 type 2 force = -0.00148247 0.00107704 0.00135911 atom 24 type 2 force = -0.00090352 0.00043175 -0.00051699 atom 25 type 2 force = 0.00067817 0.00264388 -0.00141642 atom 26 type 2 force = 0.00146665 -0.00110752 0.00134974 atom 27 type 2 force = 0.00103510 -0.00038368 -0.00063425 atom 28 type 2 force = -0.00053324 -0.00251797 -0.00131512 Total force = 0.012085 Total SCF correction = 0.000001 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 3.29 0.00001108 0.00000007 0.00000032 1.63 0.01 0.05 0.00000007 0.00002502 0.00000005 0.01 3.68 0.01 0.00000032 0.00000005 0.00003097 0.05 0.01 4.56 Entering Dynamics; it = 21 time = 0.02904 pico-seconds new lattice vectors (alat unit) : 1.021414235 0.000000023 0.000000226 0.000000028 1.225614649 0.000000067 0.000000371 0.000000092 1.667397903 new unit-cell volume = 1961.2904 (a.u.)^3 new positions in cryst coord C 0.635411013 0.445450523 0.623995249 C 0.864599964 0.554544191 0.123995771 C 0.364593492 0.945451704 0.876005316 C 0.135396579 0.054539608 0.376001579 N 0.860680145 0.586324288 0.625917946 N 0.639321462 0.413678007 0.125917797 N 0.139320592 0.086323427 0.874082138 N 0.360676707 0.913679421 0.374082577 O 0.013828946 0.571671877 0.517579393 O 0.881875584 0.714877683 0.732810594 O 0.486176160 0.428330044 0.017578443 O 0.618125211 0.285122934 0.232811084 O 0.986173710 0.071671028 0.982420991 O 0.118124766 0.214877386 0.767189170 O 0.513819860 0.928331935 0.482422396 O 0.381874095 0.785123153 0.267188739 H 0.573753405 0.420988243 0.743121896 H 0.489197533 0.529380865 0.558421615 H 0.686366849 0.299363192 0.565126866 H 0.926245749 0.579005721 0.243120904 H 0.010808595 0.470640182 0.058428489 H 0.813714046 0.700651061 0.065136452 H 0.426246260 0.920990261 0.756878489 H 0.510803415 0.029373540 0.941575810 H 0.313658089 0.799355798 0.934871014 H 0.073755024 0.079002184 0.256879551 H 0.989184402 0.970653971 0.441569163 H 0.186243985 0.200648529 0.434855452 new positions in cart coord (alat unit) C 0.649018097 0.545950759 1.040448542 C 0.883114771 0.679657515 0.206750521 C 0.372401334 1.158759547 1.460649573 C 0.138296134 0.066844580 0.626944279 N 0.879111200 0.718607714 1.043654504 N 0.653012100 0.507009852 0.209955242 N 0.142304362 0.105799340 1.457442761 N 0.368400487 1.119818926 0.623744647 O 0.014125290 0.700649475 0.863010836 O 0.900760566 0.876164649 1.221887095 O 0.496587268 0.524967590 0.029310398 O 0.631361983 0.349450881 0.388188872 O 1.007292232 0.087841175 1.638086929 O 0.120654608 0.263356946 1.279209654 O 0.524823124 1.137777275 0.804390271 O 0.390051758 0.962258472 0.445510082 H 0.586040183 0.515969440 1.239080049 H 0.499673546 0.648817005 0.931111177 H 0.701065088 0.366903982 0.942291526 H 0.946080699 0.709637937 0.405379534 H 0.011040087 0.576823508 0.097423575 H 0.831139153 0.858728229 0.108608614 H 0.435374304 1.128779236 1.262017764 H 0.521742229 0.036000739 1.569981649 H 0.320375205 0.979702270 1.558802093 H 0.075334528 0.096826259 0.428320447 H 1.010367219 1.189647790 0.736271785 H 0.190232424 0.245917822 0.725077124 Ekin = 0.00684852 Ryd T = 24.6 K Etot = -393.59301304 second order charge density extrapolation NEW K-POINTS 0.2447586 0.2039793 0.1499342 0.5000000 0.2447587 0.2039793 -0.1499343 0.5000000 0.2447587 -0.2039793 0.1499342 0.5000000 0.2447587 -0.2039793 -0.1499343 0.5000000 extrapolated charge 96.32127, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 727.10 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 728.75 secs total energy = -393.59512809 ryd estimated scf accuracy < 0.00343087 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.57E-06, avg # of iterations = 4.0 total cpu time spent up to now is 731.32 secs total energy = -393.59968512 ryd estimated scf accuracy < 0.01097052 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.57E-06, avg # of iterations = 2.0 total cpu time spent up to now is 732.96 secs total energy = -393.60040577 ryd estimated scf accuracy < 0.00143253 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 1.0 total cpu time spent up to now is 734.18 secs total energy = -393.60026229 ryd estimated scf accuracy < 0.00092642 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.65E-07, avg # of iterations = 1.0 total cpu time spent up to now is 735.40 secs total energy = -393.60006025 ryd estimated scf accuracy < 0.00048958 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.10E-07, avg # of iterations = 3.0 total cpu time spent up to now is 737.24 secs total energy = -393.60014512 ryd estimated scf accuracy < 0.00001675 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 3.0 total cpu time spent up to now is 739.34 secs total energy = -393.60015412 ryd estimated scf accuracy < 0.00002083 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 1.0 total cpu time spent up to now is 740.56 secs total energy = -393.60014822 ryd estimated scf accuracy < 0.00001211 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 2.0 total cpu time spent up to now is 742.21 secs total energy = -393.60015025 ryd estimated scf accuracy < 0.00000025 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 4.0 total cpu time spent up to now is 744.65 secs total energy = -393.60015032 ryd estimated scf accuracy < 0.00000009 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.21E-11, avg # of iterations = 3.0 total cpu time spent up to now is 746.64 secs total energy = -393.60015032 ryd estimated scf accuracy < 0.00000007 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.98E-11, avg # of iterations = 3.0 total cpu time spent up to now is 748.31 secs total energy = -393.60015032 ryd estimated scf accuracy < 0.00000002 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.10E-11, avg # of iterations = 3.0 total cpu time spent up to now is 749.82 secs total energy = -393.60015032 ryd estimated scf accuracy < 3.7E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.82E-12, avg # of iterations = 3.0 total cpu time spent up to now is 751.68 secs total energy = -393.60015032 ryd estimated scf accuracy < 5.4E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.64E-13, avg # of iterations = 4.0 total cpu time spent up to now is 753.72 secs total energy = -393.60015032 ryd estimated scf accuracy < 2.6E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.71E-13, avg # of iterations = 4.0 total cpu time spent up to now is 755.46 secs total energy = -393.60015032 ryd estimated scf accuracy < 8.6E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.01E-14, avg # of iterations = 4.0 total cpu time spent up to now is 757.20 secs End of self-consistent calculation ! total energy = -393.60015032 ryd estimated scf accuracy < 7.7E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00301090 0.00141665 0.00088738 atom 2 type 1 force = -0.00306554 -0.00133852 0.00096755 atom 3 type 1 force = -0.00304557 0.00137129 -0.00092039 atom 4 type 1 force = 0.00305167 -0.00134803 -0.00099098 atom 5 type 3 force = -0.00141889 -0.00142061 0.00017252 atom 6 type 3 force = 0.00144498 0.00142872 0.00015969 atom 7 type 3 force = 0.00143153 -0.00142441 -0.00016998 atom 8 type 3 force = -0.00145251 0.00141844 -0.00016438 atom 9 type 4 force = -0.00036060 -0.00038928 -0.00102615 atom 10 type 4 force = 0.00043096 -0.00160590 -0.00096394 atom 11 type 4 force = 0.00035250 0.00039054 -0.00102909 atom 12 type 4 force = -0.00042809 0.00163295 -0.00098393 atom 13 type 4 force = 0.00035343 -0.00038835 0.00102941 atom 14 type 4 force = -0.00042926 -0.00161637 0.00097113 atom 15 type 4 force = -0.00034834 0.00039139 0.00103131 atom 16 type 4 force = 0.00042917 0.00164723 0.00099824 atom 17 type 2 force = 0.00134067 0.00092998 -0.00051231 atom 18 type 2 force = 0.00115008 -0.00007690 0.00069675 atom 19 type 2 force = -0.00060154 0.00247615 0.00125913 atom 20 type 2 force = -0.00132259 -0.00093982 -0.00046965 atom 21 type 2 force = -0.00105292 -0.00003759 0.00063030 atom 22 type 2 force = 0.00051846 -0.00246649 0.00123793 atom 23 type 2 force = -0.00133499 0.00093268 0.00050288 atom 24 type 2 force = -0.00110845 -0.00003419 -0.00066695 atom 25 type 2 force = 0.00058061 0.00249085 -0.00126123 atom 26 type 2 force = 0.00130990 -0.00094621 0.00042960 atom 27 type 2 force = 0.00102414 -0.00008991 -0.00061427 atom 28 type 2 force = -0.00045971 -0.00240428 -0.00120056 Total force = 0.011597 Total SCF correction = 0.000007 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 3.46 0.00001061 0.00000011 0.00000005 1.56 0.02 0.01 0.00000011 0.00002122 0.00000003 0.02 3.12 0.00 0.00000005 0.00000003 0.00003866 0.01 0.00 5.69 Entering Dynamics; it = 22 time = 0.03049 pico-seconds new lattice vectors (alat unit) : 1.022705872 0.000000123 0.000000493 0.000000148 1.227112156 0.000000134 0.000000810 0.000000183 1.668897194 new unit-cell volume = 1967.9380 (a.u.)^3 new positions in cryst coord C 0.635528958 0.445499128 0.624015481 C 0.864480150 0.554498652 0.124017897 C 0.364475214 0.945498287 0.875984456 C 0.135519481 0.054492635 0.375978213 N 0.860635285 0.586287522 0.625922520 N 0.639369391 0.413716769 0.125922313 N 0.139366613 0.086285950 0.874077545 N 0.360627029 0.913719095 0.374077836 O 0.013829428 0.571670831 0.517576495 O 0.881961819 0.714602318 0.732687625 O 0.486175645 0.428331091 0.017575552 O 0.618040838 0.285398479 0.232687498 O 0.986173200 0.071669987 0.982423891 O 0.118039382 0.214601908 0.767312332 O 0.513820389 0.928332979 0.482425283 O 0.381958000 0.785398467 0.267312990 H 0.574120742 0.421200123 0.743044232 H 0.489659001 0.529346129 0.558593850 H 0.686251656 0.299762443 0.565275406 H 0.925878162 0.578788639 0.243049684 H 0.010311918 0.470632332 0.058611272 H 0.813813847 0.700251428 0.065283335 H 0.425878566 0.921203815 0.756954929 H 0.510328359 0.029352966 0.941399846 H 0.313768967 0.799756220 0.934722631 H 0.074121698 0.078782078 0.256944067 H 0.989695087 0.970622129 0.441381039 H 0.186154020 0.200252474 0.434710522 new positions in cart coord (alat unit) C 0.649959768 0.546677587 1.041418059 C 0.884109108 0.680432165 0.206973620 C 0.372751791 1.160232647 1.461928307 C 0.138596881 0.066868660 0.627469059 N 0.880177352 0.719440765 1.044600840 N 0.653886993 0.507676978 0.210151766 N 0.142531774 0.105882715 1.458745643 N 0.368815818 1.121235922 0.624297751 O 0.014143941 0.701504322 0.863782044 O 0.901988230 0.876897434 1.222780852 O 0.497214765 0.525610352 0.029332086 O 0.632074224 0.350216061 0.388331856 O 1.008565929 0.087947412 1.639564970 O 0.120720222 0.263340765 1.280565484 O 0.525487657 1.139168835 0.805118579 O 0.390631022 0.963772103 0.446118192 H 0.587157318 0.516859997 1.240064773 H 0.500777666 0.649567232 0.932236022 H 0.701834100 0.367842326 0.943386918 H 0.946901315 0.710238733 0.405625469 H 0.010546176 0.577518667 0.097816255 H 0.832292356 0.859287152 0.108951669 H 0.435549259 1.130420591 1.263280291 H 0.521916576 0.036019616 1.571099818 H 0.320894240 0.981390789 1.559956238 H 0.075804915 0.096674501 0.428813280 H 1.012167478 1.191062416 0.736620195 H 0.190381191 0.245732347 0.725487289 Ekin = 0.00676037 Ryd T = 24.6 K Etot = -393.59338995 second order charge density extrapolation NEW K-POINTS 0.2444495 0.2037303 0.1497994 0.5000000 0.2444496 0.2037303 -0.1497997 0.5000000 0.2444495 -0.2037304 0.1497994 0.5000000 0.2444497 -0.2037304 -0.1497996 0.5000000 extrapolated charge 96.32407, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 762.76 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 764.53 secs total energy = -393.59499933 ryd estimated scf accuracy < 0.00383776 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 767.18 secs total energy = -393.59985077 ryd estimated scf accuracy < 0.01208808 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.00E-06, avg # of iterations = 2.0 total cpu time spent up to now is 768.88 secs total energy = -393.60075432 ryd estimated scf accuracy < 0.00148045 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 1.0 total cpu time spent up to now is 770.10 secs total energy = -393.60059335 ryd estimated scf accuracy < 0.00109771 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 1.0 total cpu time spent up to now is 771.32 secs total energy = -393.60028027 ryd estimated scf accuracy < 0.00061631 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.42E-07, avg # of iterations = 3.0 total cpu time spent up to now is 773.14 secs total energy = -393.60042729 ryd estimated scf accuracy < 0.00000866 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.02E-09, avg # of iterations = 4.0 total cpu time spent up to now is 775.50 secs total energy = -393.60043135 ryd estimated scf accuracy < 0.00001494 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.02E-09, avg # of iterations = 1.0 total cpu time spent up to now is 776.72 secs total energy = -393.60042626 ryd estimated scf accuracy < 0.00001154 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.02E-09, avg # of iterations = 2.0 total cpu time spent up to now is 778.36 secs total energy = -393.60042729 ryd estimated scf accuracy < 0.00000109 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 779.72 secs total energy = -393.60042718 ryd estimated scf accuracy < 0.00000042 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.33E-10, avg # of iterations = 3.0 total cpu time spent up to now is 781.54 secs total energy = -393.60042724 ryd estimated scf accuracy < 0.00000005 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.37E-11, avg # of iterations = 2.0 total cpu time spent up to now is 782.89 secs total energy = -393.60042723 ryd estimated scf accuracy < 0.00000003 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.85E-11, avg # of iterations = 3.0 total cpu time spent up to now is 784.71 secs total energy = -393.60042724 ryd estimated scf accuracy < 4.0E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.19E-12, avg # of iterations = 2.2 total cpu time spent up to now is 786.19 secs total energy = -393.60042724 ryd estimated scf accuracy < 9.4E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.76E-13, avg # of iterations = 3.0 total cpu time spent up to now is 788.12 secs total energy = -393.60042724 ryd estimated scf accuracy < 2.8E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.95E-13, avg # of iterations = 4.0 total cpu time spent up to now is 789.91 secs total energy = -393.60042724 ryd estimated scf accuracy < 5.1E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.31E-14, avg # of iterations = 3.0 total cpu time spent up to now is 791.71 secs total energy = -393.60042724 ryd estimated scf accuracy < 1.1E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.10E-14, avg # of iterations = 3.2 total cpu time spent up to now is 793.65 secs End of self-consistent calculation ! total energy = -393.60042724 ryd estimated scf accuracy < 1.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00401511 0.00307244 0.00179056 atom 2 type 1 force = -0.00410451 -0.00302122 0.00190932 atom 3 type 1 force = -0.00406755 0.00305279 -0.00183648 atom 4 type 1 force = 0.00407763 -0.00299357 -0.00195557 atom 5 type 3 force = 0.00067510 -0.00215067 -0.00242373 atom 6 type 3 force = -0.00073087 0.00215247 -0.00241704 atom 7 type 3 force = -0.00068997 -0.00215498 0.00241992 atom 8 type 3 force = 0.00077145 0.00213316 0.00240878 atom 9 type 4 force = -0.00273732 -0.00045049 0.00114799 atom 10 type 4 force = 0.00025059 -0.00124480 -0.00042011 atom 11 type 4 force = 0.00275205 0.00045463 0.00115774 atom 12 type 4 force = -0.00024100 0.00127057 -0.00044389 atom 13 type 4 force = 0.00273803 -0.00045014 -0.00114959 atom 14 type 4 force = -0.00024612 -0.00125508 0.00042961 atom 15 type 4 force = -0.00275874 0.00045680 -0.00116189 atom 16 type 4 force = 0.00023973 0.00127937 0.00045421 atom 17 type 2 force = 0.00116562 0.00078571 -0.00007098 atom 18 type 2 force = 0.00025687 0.00049803 0.00009212 atom 19 type 2 force = -0.00001127 0.00088778 0.00039902 atom 20 type 2 force = -0.00115788 -0.00078873 -0.00007210 atom 21 type 2 force = -0.00010458 -0.00056855 -0.00000167 atom 22 type 2 force = -0.00003179 -0.00089662 0.00038065 atom 23 type 2 force = -0.00115946 0.00078374 0.00006456 atom 24 type 2 force = -0.00019057 0.00052832 -0.00004981 atom 25 type 2 force = -0.00000062 0.00089445 -0.00039463 atom 26 type 2 force = 0.00116373 -0.00079859 0.00009236 atom 27 type 2 force = 0.00006956 -0.00058707 0.00001872 atom 28 type 2 force = 0.00005679 -0.00088973 -0.00036807 Total force = 0.014753 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 3.11 0.00000268 0.00000005 -0.00000012 0.39 0.01 -0.02 0.00000005 0.00002541 0.00000003 0.01 3.74 0.00 -0.00000012 0.00000003 0.00003536 -0.02 0.00 5.20 Entering Dynamics; it = 23 time = 0.03194 pico-seconds new lattice vectors (alat unit) : 1.024000549 0.000000269 0.000000299 0.000000324 1.228632693 0.000000220 0.000000491 0.000000300 1.670419738 new unit-cell volume = 1974.6707 (a.u.)^3 new positions in cryst coord C 0.635660050 0.445584017 0.624051890 C 0.864347141 0.554415721 0.124056405 C 0.364343701 0.945581872 0.875947486 C 0.135654887 0.054408467 0.375937797 N 0.860644771 0.586268751 0.625905548 N 0.639359210 0.413735591 0.125905357 N 0.139356916 0.086267088 0.874094536 N 0.360637493 0.913737310 0.374094377 O 0.013814818 0.571669111 0.517580976 O 0.882032793 0.714295856 0.732614774 O 0.486190321 0.428332825 0.017580060 O 0.617974262 0.285705295 0.232611554 O 0.986187788 0.071668272 0.982419412 O 0.117970378 0.214295271 0.767386453 O 0.513805683 0.928334721 0.482420763 O 0.382023687 0.785705223 0.267390292 H 0.574608809 0.421473972 0.743030789 H 0.489757955 0.529547288 0.558612484 H 0.686255771 0.300242706 0.565433126 H 0.925389276 0.578511635 0.243035310 H 0.010306150 0.470514635 0.058603889 H 0.813781316 0.699771756 0.065431508 H 0.425390617 0.921478296 0.756966824 H 0.510279275 0.029519612 0.941396241 H 0.313756905 0.800238000 0.934567532 H 0.074611626 0.078502558 0.256964338 H 0.989691254 0.970512404 0.441390552 H 0.186202587 0.199778750 0.434568195 new positions in cart coord (alat unit) C 0.650916691 0.547459449 1.042428883 C 0.885092187 0.681173550 0.207226648 C 0.373088886 1.161773163 1.463200288 C 0.138910882 0.066848171 0.627973969 N 0.881301216 0.720309373 1.045525367 N 0.654704378 0.508329283 0.210315075 N 0.142702016 0.105990864 1.460104826 N 0.369293470 1.122647741 0.624894941 O 0.014146821 0.702371519 0.864577608 O 0.903202656 0.877607699 1.223774599 O 0.497859303 0.526263849 0.029366318 O 0.632806191 0.351027102 0.388559178 O 1.009857342 0.088054543 1.641053087 O 0.120802179 0.263290439 1.281857560 O 0.526137839 1.140582671 0.805845522 O 0.391192852 0.965343306 0.446654308 H 0.588400238 0.517837079 1.241173561 H 0.501512860 0.650619410 0.933117582 H 0.702726661 0.368888359 0.944510925 H 0.947599433 0.710778630 0.405971382 H 0.010553685 0.578089684 0.097893199 H 0.833312774 0.859762695 0.109298479 H 0.435600896 1.132158702 1.264452654 H 0.522526730 0.036269181 1.572527021 H 0.321287961 0.983198934 1.561120322 H 0.076402497 0.096450906 0.429238341 H 1.013444918 1.192403667 0.737308000 H 0.190671829 0.245454884 0.725911391 Ekin = 0.00642506 Ryd T = 24.6 K Etot = -393.59400219 second order charge density extrapolation NEW K-POINTS 0.2441404 0.2034781 0.1496629 0.5000000 0.2441405 0.2034782 -0.1496631 0.5000000 0.2441405 -0.2034783 0.1496629 0.5000000 0.2441406 -0.2034783 -0.1496630 0.5000000 extrapolated charge 96.32646, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 799.25 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 800.96 secs total energy = -393.59537093 ryd estimated scf accuracy < 0.00363836 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.79E-06, avg # of iterations = 4.0 total cpu time spent up to now is 803.54 secs total energy = -393.60016342 ryd estimated scf accuracy < 0.01127063 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.79E-06, avg # of iterations = 2.0 total cpu time spent up to now is 805.19 secs total energy = -393.60075124 ryd estimated scf accuracy < 0.00146789 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.53E-06, avg # of iterations = 1.0 total cpu time spent up to now is 806.42 secs total energy = -393.60061418 ryd estimated scf accuracy < 0.00062453 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.51E-07, avg # of iterations = 2.0 total cpu time spent up to now is 807.84 secs total energy = -393.60066012 ryd estimated scf accuracy < 0.00013453 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.40E-07, avg # of iterations = 2.0 total cpu time spent up to now is 809.17 secs total energy = -393.60063803 ryd estimated scf accuracy < 0.00009515 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.91E-08, avg # of iterations = 2.0 total cpu time spent up to now is 810.56 secs total energy = -393.60062870 ryd estimated scf accuracy < 0.00002708 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.82E-08, avg # of iterations = 3.0 total cpu time spent up to now is 812.57 secs total energy = -393.60063789 ryd estimated scf accuracy < 0.00000205 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 814.18 secs total energy = -393.60063800 ryd estimated scf accuracy < 0.00000048 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.96E-10, avg # of iterations = 2.0 total cpu time spent up to now is 815.53 secs total energy = -393.60063800 ryd estimated scf accuracy < 0.00000013 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 2.0 total cpu time spent up to now is 816.96 secs total energy = -393.60063800 ryd estimated scf accuracy < 0.00000005 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.72E-11, avg # of iterations = 1.5 total cpu time spent up to now is 818.25 secs total energy = -393.60063800 ryd estimated scf accuracy < 0.00000002 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.20E-11, avg # of iterations = 2.0 total cpu time spent up to now is 819.68 secs total energy = -393.60063800 ryd estimated scf accuracy < 5.4E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.64E-12, avg # of iterations = 3.0 total cpu time spent up to now is 821.48 secs total energy = -393.60063800 ryd estimated scf accuracy < 4.0E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.22E-13, avg # of iterations = 4.0 total cpu time spent up to now is 823.51 secs total energy = -393.60063800 ryd estimated scf accuracy < 1.0E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.08E-13, avg # of iterations = 4.0 total cpu time spent up to now is 825.56 secs total energy = -393.60063800 ryd estimated scf accuracy < 4.2E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.35E-14, avg # of iterations = 4.0 total cpu time spent up to now is 827.48 secs total energy = -393.60063800 ryd estimated scf accuracy < 1.6E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.68E-14, avg # of iterations = 4.0 total cpu time spent up to now is 829.16 secs End of self-consistent calculation ! total energy = -393.60063800 ryd estimated scf accuracy < 1.4E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00291646 0.00636393 0.00122199 atom 2 type 1 force = -0.00283718 -0.00627242 0.00109857 atom 3 type 1 force = -0.00283501 0.00637983 -0.00116839 atom 4 type 1 force = 0.00282811 -0.00616683 -0.00098634 atom 5 type 3 force = 0.00180476 -0.00275428 -0.00401210 atom 6 type 3 force = -0.00173764 0.00273413 -0.00407512 atom 7 type 3 force = -0.00176393 -0.00275004 0.00404321 atom 8 type 3 force = 0.00176449 0.00272141 0.00408797 atom 9 type 4 force = -0.00450493 -0.00038909 0.00283392 atom 10 type 4 force = 0.00033325 -0.00101169 -0.00033983 atom 11 type 4 force = 0.00450011 0.00040249 0.00283214 atom 12 type 4 force = -0.00034133 0.00100838 -0.00031692 atom 13 type 4 force = 0.00449888 -0.00039367 -0.00283241 atom 14 type 4 force = -0.00033671 -0.00101107 0.00032907 atom 15 type 4 force = -0.00450373 0.00040377 -0.00283416 atom 16 type 4 force = 0.00034820 0.00099514 0.00030077 atom 17 type 2 force = 0.00093818 0.00068065 0.00002066 atom 18 type 2 force = 0.00179406 -0.00062958 0.00131925 atom 19 type 2 force = 0.00041616 -0.00081661 -0.00052657 atom 20 type 2 force = -0.00092893 -0.00066313 0.00005052 atom 21 type 2 force = -0.00190914 0.00058933 0.00138456 atom 22 type 2 force = -0.00044619 0.00075907 -0.00045867 atom 23 type 2 force = -0.00093663 0.00067520 -0.00001634 atom 24 type 2 force = -0.00189314 -0.00064231 -0.00138328 atom 25 type 2 force = -0.00043344 -0.00081460 0.00050904 atom 26 type 2 force = 0.00091746 -0.00065597 -0.00010649 atom 27 type 2 force = 0.00191290 0.00058176 -0.00138571 atom 28 type 2 force = 0.00043491 0.00067620 0.00041066 Total force = 0.021345 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.07 -0.00001182 -0.00000005 0.00000009 -1.74 -0.01 0.01 -0.00000005 0.00002689 -0.00000004 -0.01 3.96 -0.01 0.00000009 -0.00000004 0.00002725 0.01 -0.01 4.01 Entering Dynamics; it = 24 time = 0.03340 pico-seconds new lattice vectors (alat unit) : 1.022959051 0.000000196 0.000000367 0.000000236 1.230177733 0.000000169 0.000000603 0.000000231 1.671960206 new unit-cell volume = 1976.9644 (a.u.)^3 new positions in cryst coord C 0.635743854 0.445744373 0.624073395 C 0.864265401 0.554256655 0.124075574 C 0.364263156 0.945741433 0.875927210 C 0.135738502 0.054248197 0.375920371 N 0.860670680 0.586236890 0.625870867 N 0.639334315 0.413767270 0.125870022 N 0.139331593 0.086235232 0.874129558 N 0.360662418 0.913768444 0.374129384 O 0.013773601 0.571666330 0.517597246 O 0.882157576 0.714001429 0.732538307 O 0.486231573 0.428335720 0.017596351 O 0.617844496 0.286000590 0.232540754 O 0.986228947 0.071665453 0.982403151 O 0.117843493 0.214000264 0.767460257 O 0.513764376 0.928337626 0.482404452 O 0.382158176 0.785999763 0.267457688 H 0.575173858 0.421816858 0.743039634 H 0.489951473 0.529482076 0.558700759 H 0.686282975 0.300185727 0.565407984 H 0.924821230 0.578172866 0.243056035 H 0.010151093 0.470562892 0.058673593 H 0.813752902 0.699825733 0.065409270 H 0.424824097 0.921819742 0.756959708 H 0.510106357 0.029462268 0.941317865 H 0.313728782 0.800181038 0.934591927 H 0.075175077 0.078166073 0.256921140 H 0.989841434 0.970558893 0.441323184 H 0.186229837 0.199828131 0.434588386 new positions in cart coord (alat unit) C 0.650340411 0.548345071 1.043426191 C 0.884108319 0.681834393 0.207449834 C 0.372627043 1.163430327 1.464515733 C 0.138855169 0.066735038 0.628523961 N 0.880431377 0.721175882 1.046431599 N 0.654012997 0.509007437 0.210449973 N 0.142531061 0.106084892 1.461509902 N 0.368943326 1.124097750 0.625529729 O 0.014090277 0.703251312 0.865402100 O 0.902411687 0.878349002 1.224775344 O 0.497395100 0.526929164 0.029420649 O 0.632029827 0.351831733 0.388799162 O 1.008872436 0.088161666 1.642539349 O 0.120549581 0.263258560 1.283163089 O 0.525560428 1.142020489 0.806561393 O 0.390932511 0.966919543 0.447178884 H 0.588379851 0.518909991 1.242332983 H 0.501200756 0.651357286 0.934125706 H 0.702039792 0.369282063 0.945339952 H 0.946054530 0.711255624 0.406380456 H 0.010384298 0.578876007 0.098099996 H 0.832436101 0.860910209 0.109362114 H 0.434578329 1.134002379 1.265606821 H 0.521818489 0.036244144 1.573846204 H 0.320932450 0.984365173 1.562600762 H 0.076901199 0.096158237 0.429561963 H 1.012567748 1.193960235 0.737875330 H 0.190505806 0.245824255 0.726614589 Ekin = 0.00653209 Ryd T = 24.5 K Etot = -393.59410591 second order charge density extrapolation NEW K-POINTS 0.2443890 0.2032226 0.1495250 0.5000000 0.2443891 0.2032226 -0.1495252 0.5000000 0.2443890 -0.2032227 0.1495250 0.5000000 0.2443892 -0.2032227 -0.1495251 0.5000000 extrapolated charge 95.85462, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 834.59 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.20E-06, avg # of iterations = 1.0 total cpu time spent up to now is 837.38 secs total energy = -393.59982568 ryd estimated scf accuracy < 0.00081093 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.45E-07, avg # of iterations = 3.0 total cpu time spent up to now is 839.74 secs total energy = -393.60075449 ryd estimated scf accuracy < 0.00224659 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.45E-07, avg # of iterations = 2.0 total cpu time spent up to now is 841.38 secs total energy = -393.60084358 ryd estimated scf accuracy < 0.00025609 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 2.0 total cpu time spent up to now is 843.03 secs total energy = -393.60087470 ryd estimated scf accuracy < 0.00001413 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 total cpu time spent up to now is 844.90 secs total energy = -393.60087746 ryd estimated scf accuracy < 0.00000153 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 4.0 total cpu time spent up to now is 847.00 secs total energy = -393.60087761 ryd estimated scf accuracy < 0.00000111 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 4.0 total cpu time spent up to now is 848.73 secs total energy = -393.60087778 ryd estimated scf accuracy < 0.00000020 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.07E-10, avg # of iterations = 4.0 total cpu time spent up to now is 850.66 secs total energy = -393.60087781 ryd estimated scf accuracy < 0.00000006 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.19E-11, avg # of iterations = 4.0 total cpu time spent up to now is 852.38 secs total energy = -393.60087783 ryd estimated scf accuracy < 0.00000001 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.09E-11, avg # of iterations = 4.0 total cpu time spent up to now is 854.08 secs total energy = -393.60087783 ryd estimated scf accuracy < 3.4E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.57E-13, avg # of iterations = 3.0 total cpu time spent up to now is 856.14 secs total energy = -393.60087783 ryd estimated scf accuracy < 9.7E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.01E-13, avg # of iterations = 4.0 total cpu time spent up to now is 857.99 secs total energy = -393.60087783 ryd estimated scf accuracy < 6.6E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.90E-14, avg # of iterations = 4.0 total cpu time spent up to now is 859.73 secs End of self-consistent calculation ! total energy = -393.60087783 ryd estimated scf accuracy < 3.7E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00417121 0.00290288 0.00080499 atom 2 type 1 force = -0.00384395 -0.00299426 0.00069017 atom 3 type 1 force = -0.00400181 0.00300798 -0.00067043 atom 4 type 1 force = 0.00371934 -0.00290952 -0.00084173 atom 5 type 3 force = 0.00212557 -0.00290278 -0.00376857 atom 6 type 3 force = -0.00206085 0.00283702 -0.00377295 atom 7 type 3 force = -0.00207769 -0.00287842 0.00377275 atom 8 type 3 force = 0.00210375 0.00279175 0.00375825 atom 9 type 4 force = -0.00343371 -0.00003424 0.00199688 atom 10 type 4 force = 0.00042087 -0.00073541 -0.00025272 atom 11 type 4 force = 0.00343306 0.00004062 0.00199754 atom 12 type 4 force = -0.00041624 0.00079454 -0.00030505 atom 13 type 4 force = 0.00343043 -0.00003585 -0.00199892 atom 14 type 4 force = -0.00041829 -0.00076506 0.00027794 atom 15 type 4 force = -0.00344001 0.00003813 -0.00200570 atom 16 type 4 force = 0.00041349 0.00081710 0.00033163 atom 17 type 2 force = 0.00024277 0.00040773 0.00003190 atom 18 type 2 force = 0.00027068 0.00005094 0.00072563 atom 19 type 2 force = -0.00013595 0.00184990 0.00098691 atom 20 type 2 force = -0.00025748 -0.00041643 -0.00007980 atom 21 type 2 force = -0.00061648 0.00006872 0.00096944 atom 22 type 2 force = 0.00009745 -0.00186686 0.00102361 atom 23 type 2 force = -0.00023012 0.00040459 -0.00003871 atom 24 type 2 force = -0.00048551 -0.00004056 -0.00087556 atom 25 type 2 force = 0.00012011 0.00184599 -0.00099496 atom 26 type 2 force = 0.00031840 -0.00044707 0.00028297 atom 27 type 2 force = 0.00064498 0.00007661 -0.00099580 atom 28 type 2 force = -0.00009403 -0.00190805 -0.00104972 Total force = 0.017212 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.42 0.00000267 -0.00000008 0.00000020 0.39 -0.01 0.03 -0.00000008 0.00001972 -0.00000003 -0.01 2.90 0.00 0.00000020 -0.00000003 0.00002686 0.03 0.00 3.95 Entering Dynamics; it = 25 time = 0.03485 pico-seconds new lattice vectors (alat unit) : 1.022962103 0.000000121 0.000000579 0.000000146 1.231740870 0.000000149 0.000000952 0.000000204 1.673518346 new unit-cell volume = 1981.3271 (a.u.)^3 new positions in cryst coord C 0.635928793 0.445844038 0.624094440 C 0.864086546 0.554147962 0.124094506 C 0.364082620 0.945846975 0.875909513 C 0.135916833 0.054139321 0.375896182 N 0.860715884 0.586186161 0.625822670 N 0.639289968 0.413817378 0.125821253 N 0.139287132 0.086184635 0.874178091 N 0.360707499 0.913817503 0.374177726 O 0.013709913 0.571666121 0.517619645 O 0.882372841 0.713751166 0.732471146 O 0.486295297 0.428336022 0.017618775 O 0.617644676 0.286258938 0.232461494 O 0.986292544 0.071665222 0.982380737 O 0.117635862 0.213745263 0.767533509 O 0.513700578 0.928337885 0.482381952 O 0.382350769 0.786259323 0.267542661 H 0.575528187 0.422309365 0.743068839 H 0.490028194 0.529507999 0.558860386 H 0.686267344 0.300297315 0.565452662 H 0.924466875 0.577698409 0.242984971 H 0.010004404 0.470570893 0.058830233 H 0.813766500 0.699714013 0.065454726 H 0.424486505 0.922311960 0.756923818 H 0.509976123 0.029460440 0.941154699 H 0.313743658 0.800292388 0.934547105 H 0.075486223 0.077803806 0.257100153 H 0.989989621 0.970568262 0.441168165 H 0.186216653 0.199715316 0.434542372 new positions in cart coord (alat unit) C 0.650531715 0.549164528 1.044433930 C 0.883927989 0.682566824 0.207675016 C 0.372443694 1.165038599 1.465850992 C 0.139038135 0.066685708 0.629069244 N 0.880480412 0.722029684 1.047326305 N 0.653969591 0.509715880 0.210564607 N 0.142486302 0.106157333 1.462953167 N 0.368990591 1.125586487 0.626193635 O 0.014025298 0.704144633 0.866246066 O 0.902634779 0.879156739 1.225804518 O 0.497461740 0.527599047 0.029485688 O 0.631827360 0.352596956 0.389028975 O 1.008940841 0.088273304 1.644032769 O 0.120337791 0.263278947 1.284481508 O 0.525496819 1.143471876 0.807275483 O 0.391130716 0.968467844 0.447737890 H 0.588744293 0.520175926 1.243539731 H 0.501280882 0.652216818 0.935263473 H 0.702026068 0.369888675 0.946295847 H 0.945694895 0.711574903 0.406640429 H 0.010234251 0.579621415 0.098453550 H 0.832452455 0.861866460 0.109540261 H 0.434234463 1.136049543 1.266726280 H 0.521687148 0.036287882 1.575039955 H 0.320948879 0.985753071 1.563982027 H 0.077219802 0.095834190 0.430261879 H 1.012722427 1.195488806 0.738303736 H 0.190493021 0.245997629 0.727214769 Ekin = 0.00515399 Ryd T = 24.3 K Etot = -393.59572384 second order charge density extrapolation NEW K-POINTS 0.2443882 0.2029647 0.1493857 0.5000000 0.2443884 0.2029648 -0.1493860 0.5000000 0.2443883 -0.2029648 0.1493858 0.5000000 0.2443884 -0.2029648 -0.1493860 0.5000000 extrapolated charge 96.16626, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 865.14 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.89E-06, avg # of iterations = 1.0 total cpu time spent up to now is 867.69 secs total energy = -393.59983652 ryd estimated scf accuracy < 0.00088073 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.17E-07, avg # of iterations = 4.0 total cpu time spent up to now is 870.32 secs total energy = -393.60096254 ryd estimated scf accuracy < 0.00280608 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.17E-07, avg # of iterations = 2.0 total cpu time spent up to now is 872.00 secs total energy = -393.60114965 ryd estimated scf accuracy < 0.00034918 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.64E-07, avg # of iterations = 1.0 total cpu time spent up to now is 873.23 secs total energy = -393.60108210 ryd estimated scf accuracy < 0.00021397 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 2.0 total cpu time spent up to now is 874.73 secs total energy = -393.60108247 ryd estimated scf accuracy < 0.00003456 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 876.67 secs total energy = -393.60109273 ryd estimated scf accuracy < 0.00000077 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.99E-10, avg # of iterations = 3.0 total cpu time spent up to now is 878.53 secs total energy = -393.60109277 ryd estimated scf accuracy < 0.00000051 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.30E-10, avg # of iterations = 3.0 total cpu time spent up to now is 880.01 secs total energy = -393.60109270 ryd estimated scf accuracy < 0.00000025 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.58E-10, avg # of iterations = 3.0 total cpu time spent up to now is 881.83 secs total energy = -393.60109273 ryd estimated scf accuracy < 0.00000005 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.93E-11, avg # of iterations = 3.0 total cpu time spent up to now is 883.62 secs total energy = -393.60109274 ryd estimated scf accuracy < 3.4E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.59E-12, avg # of iterations = 4.0 total cpu time spent up to now is 885.59 secs total energy = -393.60109274 ryd estimated scf accuracy < 3.2E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.34E-12, avg # of iterations = 3.0 total cpu time spent up to now is 887.06 secs total energy = -393.60109274 ryd estimated scf accuracy < 8.0E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.33E-13, avg # of iterations = 3.0 total cpu time spent up to now is 888.84 secs total energy = -393.60109274 ryd estimated scf accuracy < 1.9E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.99E-13, avg # of iterations = 3.8 total cpu time spent up to now is 890.68 secs total energy = -393.60109274 ryd estimated scf accuracy < 3.1E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.21E-14, avg # of iterations = 4.0 total cpu time spent up to now is 892.60 secs End of self-consistent calculation ! total energy = -393.60109274 ryd estimated scf accuracy < 9.6E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00362906 0.00254445 0.00109857 atom 2 type 1 force = -0.00391420 -0.00238860 0.00022375 atom 3 type 1 force = -0.00371439 0.00237432 -0.00126460 atom 4 type 1 force = 0.00399745 -0.00227732 0.00064507 atom 5 type 3 force = 0.00265748 -0.00237848 -0.00306446 atom 6 type 3 force = -0.00254929 0.00246731 -0.00323465 atom 7 type 3 force = -0.00260474 -0.00242389 0.00316014 atom 8 type 3 force = 0.00253608 0.00252137 0.00319171 atom 9 type 4 force = -0.00309929 0.00004477 0.00162067 atom 10 type 4 force = 0.00013297 -0.00133031 -0.00092440 atom 11 type 4 force = 0.00308631 -0.00003065 0.00161844 atom 12 type 4 force = -0.00017523 0.00119745 -0.00075514 atom 13 type 4 force = 0.00309439 0.00003434 -0.00161715 atom 14 type 4 force = -0.00015248 -0.00126106 0.00083730 atom 15 type 4 force = -0.00310943 -0.00002699 -0.00161892 atom 16 type 4 force = 0.00019136 0.00113805 0.00069113 atom 17 type 2 force = 0.00022405 0.00003799 -0.00050060 atom 18 type 2 force = 0.00033998 -0.00007912 0.00072098 atom 19 type 2 force = -0.00024880 0.00273858 0.00159025 atom 20 type 2 force = 0.00002904 0.00003841 0.00036875 atom 21 type 2 force = -0.00032743 -0.00005603 0.00069879 atom 22 type 2 force = 0.00021069 -0.00280618 0.00162813 atom 23 type 2 force = -0.00025296 0.00005994 0.00062439 atom 24 type 2 force = -0.00024306 0.00004540 -0.00066096 atom 25 type 2 force = 0.00023354 0.00275409 -0.00162165 atom 26 type 2 force = -0.00016335 -0.00000924 -0.00114571 atom 27 type 2 force = 0.00038184 -0.00003814 -0.00072231 atom 28 type 2 force = -0.00018957 -0.00289046 -0.00158754 Total force = 0.016717 Total SCF correction = 0.000008 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.22 0.00000632 0.00000006 0.00000069 0.93 0.01 0.10 0.00000006 0.00001398 0.00000006 0.01 2.06 0.01 0.00000069 0.00000006 0.00002488 0.10 0.01 3.66 Entering Dynamics; it = 26 time = 0.03630 pico-seconds new lattice vectors (alat unit) : 1.022972255 0.000000153 0.000001308 0.000000184 1.233316889 0.000000162 0.000002149 0.000000222 1.675092903 new unit-cell volume = 1985.7485 (a.u.)^3 new positions in cryst coord C 0.636135973 0.445962802 0.624132853 C 0.863863873 0.554037895 0.124101637 C 0.363873061 0.945955736 0.875865583 C 0.136132889 0.054039935 0.375918995 N 0.860796761 0.586127664 0.625767054 N 0.639213437 0.413877441 0.125763174 N 0.139208468 0.086125401 0.874235082 N 0.360783278 0.913878774 0.374234783 O 0.013625590 0.571667205 0.517646257 O 0.882401974 0.713528615 0.732349898 O 0.486379556 0.428335261 0.017645443 O 0.617596128 0.286506746 0.232339197 O 0.986376791 0.071666063 0.982354169 O 0.117598140 0.213509843 0.767656058 O 0.513615969 0.928337216 0.482355376 O 0.382408968 0.786515607 0.267664129 H 0.575597665 0.422310073 0.742968089 H 0.490175194 0.529477728 0.559047924 H 0.686230480 0.300628624 0.565595246 H 0.924472967 0.577706794 0.243000548 H 0.009849846 0.470546494 0.059033613 H 0.813797788 0.699376513 0.065599555 H 0.424423570 0.922316324 0.757024954 H 0.509852396 0.029481400 0.940946482 H 0.313778245 0.800624412 0.934402179 H 0.075470382 0.077809840 0.257051467 H 0.990162883 0.970551885 0.440967206 H 0.186188642 0.199367940 0.434401867 new positions in cart coord (alat unit) C 0.650750874 0.550013690 1.045481417 C 0.883709142 0.683304452 0.207882991 C 0.372234102 1.166663435 1.467156851 C 0.139260986 0.066648469 0.629699428 N 0.880572656 0.722881417 1.048219172 N 0.653897958 0.510442164 0.210665904 N 0.142408295 0.106220127 1.464425178 N 0.369072256 1.127102264 0.626878650 O 0.013939817 0.705046935 0.867105683 O 0.902674442 0.880007188 1.226755386 O 0.497552908 0.528273190 0.029558463 O 0.631784255 0.353353754 0.389190594 O 1.009038214 0.088387334 1.645535798 O 0.120301323 0.263325484 1.285895403 O 0.525416093 1.144934152 0.807990889 O 0.391194485 0.970023099 0.448362911 H 0.588822115 0.520842398 1.244541395 H 0.501436923 0.653014022 0.936457937 H 0.701996012 0.370770589 0.947425528 H 0.945710824 0.712495741 0.407049796 H 0.010076332 0.580332953 0.098886876 H 0.832492828 0.862553004 0.109886526 H 0.434175333 1.137508532 1.268087832 H 0.521566883 0.036360195 1.576173446 H 0.320988594 0.987423864 1.565211000 H 0.077204674 0.095964258 0.430585199 H 1.012910283 1.196998280 0.738662490 H 0.190466785 0.245883972 0.727663761 Ekin = 0.00528316 Ryd T = 24.1 K Etot = -393.59580958 second order charge density extrapolation NEW K-POINTS 0.2443857 0.2027053 0.1492451 0.5000000 0.2443861 0.2027054 -0.1492458 0.5000000 0.2443857 -0.2027055 0.1492452 0.5000000 0.2443861 -0.2027054 -0.1492457 0.5000000 extrapolated charge 96.20969, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 898.02 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 899.65 secs total energy = -393.59917965 ryd estimated scf accuracy < 0.00150257 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 4.0 total cpu time spent up to now is 902.23 secs total energy = -393.60112294 ryd estimated scf accuracy < 0.00474652 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 2.0 total cpu time spent up to now is 903.91 secs total energy = -393.60135935 ryd estimated scf accuracy < 0.00060114 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.26E-07, avg # of iterations = 1.0 total cpu time spent up to now is 905.13 secs total energy = -393.60128908 ryd estimated scf accuracy < 0.00021304 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 3.0 total cpu time spent up to now is 906.96 secs total energy = -393.60133729 ryd estimated scf accuracy < 0.00000601 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 2.0 total cpu time spent up to now is 908.67 secs total energy = -393.60133781 ryd estimated scf accuracy < 0.00000150 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 910.32 secs total energy = -393.60133796 ryd estimated scf accuracy < 0.00000042 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.40E-10, avg # of iterations = 4.0 total cpu time spent up to now is 912.39 secs total energy = -393.60133798 ryd estimated scf accuracy < 0.00000055 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.40E-10, avg # of iterations = 3.8 total cpu time spent up to now is 913.95 secs total energy = -393.60133790 ryd estimated scf accuracy < 0.00000029 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.04E-10, avg # of iterations = 2.0 total cpu time spent up to now is 915.51 secs total energy = -393.60133793 ryd estimated scf accuracy < 0.00000003 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.83E-11, avg # of iterations = 3.0 total cpu time spent up to now is 917.06 secs total energy = -393.60133793 ryd estimated scf accuracy < 9.5E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.87E-12, avg # of iterations = 2.0 total cpu time spent up to now is 918.50 secs total energy = -393.60133793 ryd estimated scf accuracy < 2.0E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.07E-12, avg # of iterations = 2.0 total cpu time spent up to now is 920.02 secs total energy = -393.60133793 ryd estimated scf accuracy < 5.3E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.54E-13, avg # of iterations = 2.8 total cpu time spent up to now is 921.78 secs total energy = -393.60133793 ryd estimated scf accuracy < 4.0E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.16E-14, avg # of iterations = 4.0 total cpu time spent up to now is 923.76 secs total energy = -393.60133793 ryd estimated scf accuracy < 1.3E-11 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.40E-14, avg # of iterations = 4.0 total cpu time spent up to now is 925.56 secs End of self-consistent calculation ! total energy = -393.60133793 ryd estimated scf accuracy < 1.7E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00292198 0.00262588 0.00167645 atom 2 type 1 force = -0.00256513 -0.00257985 0.00265779 atom 3 type 1 force = -0.00282687 0.00271268 -0.00168246 atom 4 type 1 force = 0.00261419 -0.00255327 -0.00277710 atom 5 type 3 force = 0.00215799 -0.00217275 -0.00195241 atom 6 type 3 force = -0.00214194 0.00239174 -0.00221304 atom 7 type 3 force = -0.00212556 -0.00231453 0.00205744 atom 8 type 3 force = 0.00213950 0.00249279 0.00229353 atom 9 type 4 force = -0.00236952 0.00008562 0.00097679 atom 10 type 4 force = 0.00030923 -0.00137515 -0.00113628 atom 11 type 4 force = 0.00232395 -0.00006752 0.00090398 atom 12 type 4 force = -0.00031446 0.00113072 -0.00083110 atom 13 type 4 force = 0.00236827 0.00006923 -0.00093929 atom 14 type 4 force = -0.00032105 -0.00122354 0.00097318 atom 15 type 4 force = -0.00232382 -0.00006780 -0.00090398 atom 16 type 4 force = 0.00029398 0.00106728 0.00073174 atom 17 type 2 force = 0.00047666 0.00025729 -0.00051762 atom 18 type 2 force = 0.00006260 0.00012391 0.00044529 atom 19 type 2 force = 0.00014247 0.00208183 0.00106923 atom 20 type 2 force = -0.00073883 -0.00038066 -0.00128024 atom 21 type 2 force = -0.00004949 -0.00018024 0.00038832 atom 22 type 2 force = -0.00022500 -0.00193882 0.00095376 atom 23 type 2 force = -0.00051531 0.00025291 0.00057670 atom 24 type 2 force = -0.00014446 0.00006740 -0.00047998 atom 25 type 2 force = -0.00013814 0.00206272 -0.00106001 atom 26 type 2 force = 0.00075917 -0.00047965 0.00113294 atom 27 type 2 force = -0.00007303 -0.00026996 -0.00027252 atom 28 type 2 force = 0.00030263 -0.00181831 -0.00079111 Total force = 0.014057 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.46 0.00001030 0.00000013 -0.00000038 1.52 0.02 -0.06 0.00000013 0.00001624 -0.00000002 0.02 2.39 0.00 -0.00000038 -0.00000002 0.00002372 -0.06 0.00 3.49 Entering Dynamics; it = 27 time = 0.03775 pico-seconds new lattice vectors (alat unit) : 1.022993704 0.000000283 0.000001062 0.000000340 1.234907774 0.000000140 0.000001745 0.000000192 1.676683208 new unit-cell volume = 1990.2394 (a.u.)^3 new positions in cryst coord C 0.636334882 0.446109182 0.624202716 C 0.863725228 0.553922476 0.124192451 C 0.363683022 0.946105899 0.875796455 C 0.136246571 0.053947452 0.375840928 N 0.860895493 0.586046006 0.625713719 N 0.639120492 0.413962836 0.125705698 N 0.139113737 0.086040513 0.874289879 N 0.360873697 0.913965523 0.374292930 O 0.013523354 0.571670303 0.517671399 O 0.882465034 0.713315704 0.732216325 O 0.486482042 0.428332758 0.017669137 O 0.617507280 0.286742021 0.232206580 O 0.986479314 0.071668579 0.982329962 O 0.117520193 0.213287978 0.767790931 O 0.513513236 0.928334691 0.482331616 O 0.382502273 0.786762292 0.267794025 H 0.575746792 0.422378109 0.742872477 H 0.490218449 0.529559564 0.559249878 H 0.686279651 0.301134915 0.565785101 H 0.924415925 0.577681899 0.242937002 H 0.009810620 0.470413233 0.059236643 H 0.813718539 0.698876353 0.065778438 H 0.424270111 0.922379782 0.757125728 H 0.509734056 0.029527610 0.940708447 H 0.313730220 0.801131308 0.934212224 H 0.075522535 0.077783885 0.257108081 H 0.990108685 0.970405829 0.440867803 H 0.186300114 0.198870934 0.434245822 new positions in cart coord (alat unit) C 0.650967819 0.550903996 1.046590951 C 0.883585875 0.684043440 0.208232392 C 0.372047291 1.168353800 1.468433729 C 0.139380059 0.066620238 0.630166326 N 0.880691960 0.723713132 1.049124682 N 0.653816600 0.511206129 0.210769370 N 0.142314032 0.106252305 1.465907320 N 0.369172484 1.128663303 0.627571182 O 0.013835403 0.705960205 0.867971037 O 0.902757694 0.880879498 1.227695853 O 0.497668242 0.528951594 0.029626122 O 0.631706562 0.354100170 0.389337570 O 1.009163866 0.088504552 1.647057210 O 0.120223830 0.263391162 1.287342316 O 0.525321964 1.146407964 0.808717998 O 0.391298152 0.971579030 0.449006261 H 0.588986783 0.521598316 1.245562478 H 0.501491543 0.653957468 0.937685474 H 0.702060851 0.371874150 0.948643149 H 0.945672291 0.713384176 0.407329454 H 0.010036466 0.580916973 0.099321160 H 0.832429295 0.863048084 0.110290565 H 0.434027287 1.139054228 1.269460576 H 0.521456382 0.036464200 1.577270603 H 0.320945943 0.989323549 1.566378395 H 0.077259553 0.096055995 0.431088892 H 1.012876050 1.198362067 0.739196830 H 0.190584669 0.245587399 0.728092904 Ekin = 0.00532999 Ryd T = 23.9 K Etot = -393.59600793 second order charge density extrapolation NEW K-POINTS 0.2443806 0.2024442 0.1491036 0.5000000 0.2443809 0.2024442 -0.1491042 0.5000000 0.2443807 -0.2024444 0.1491037 0.5000000 0.2443810 -0.2024443 -0.1491041 0.5000000 extrapolated charge 96.21687, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 931.11 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 932.68 secs total energy = -393.59936382 ryd estimated scf accuracy < 0.00149064 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 4.0 total cpu time spent up to now is 935.30 secs total energy = -393.60138002 ryd estimated scf accuracy < 0.00483729 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 2.0 total cpu time spent up to now is 936.95 secs total energy = -393.60168504 ryd estimated scf accuracy < 0.00063302 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.59E-07, avg # of iterations = 1.0 total cpu time spent up to now is 938.17 secs total energy = -393.60158862 ryd estimated scf accuracy < 0.00038590 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.02E-07, avg # of iterations = 1.2 total cpu time spent up to now is 939.41 secs total energy = -393.60154615 ryd estimated scf accuracy < 0.00012152 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 3.0 total cpu time spent up to now is 941.42 secs total energy = -393.60158215 ryd estimated scf accuracy < 0.00000238 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 2.0 total cpu time spent up to now is 942.86 secs total energy = -393.60158192 ryd estimated scf accuracy < 0.00000213 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.22E-09, avg # of iterations = 2.0 total cpu time spent up to now is 944.48 secs total energy = -393.60158174 ryd estimated scf accuracy < 0.00000164 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 1.5 total cpu time spent up to now is 945.75 secs total energy = -393.60158159 ryd estimated scf accuracy < 0.00000065 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.72E-10, avg # of iterations = 2.0 total cpu time spent up to now is 947.17 secs total energy = -393.60158159 ryd estimated scf accuracy < 0.00000014 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 3.0 total cpu time spent up to now is 948.99 secs total energy = -393.60158161 ryd estimated scf accuracy < 0.00000004 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.14E-11, avg # of iterations = 3.0 total cpu time spent up to now is 950.46 secs total energy = -393.60158161 ryd estimated scf accuracy < 0.00000002 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.42E-11, avg # of iterations = 2.0 total cpu time spent up to now is 951.81 secs total energy = -393.60158161 ryd estimated scf accuracy < 7.8E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.13E-12, avg # of iterations = 3.0 total cpu time spent up to now is 953.71 secs total energy = -393.60158161 ryd estimated scf accuracy < 2.2E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.27E-12, avg # of iterations = 3.5 total cpu time spent up to now is 955.66 secs total energy = -393.60158161 ryd estimated scf accuracy < 6.6E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.90E-13, avg # of iterations = 4.0 total cpu time spent up to now is 957.54 secs total energy = -393.60158161 ryd estimated scf accuracy < 3.7E-10 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.88E-13, avg # of iterations = 4.0 total cpu time spent up to now is 959.22 secs End of self-consistent calculation ! total energy = -393.60158161 ryd estimated scf accuracy < 6.8E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00175603 0.00390999 0.00175016 atom 2 type 1 force = -0.00155086 -0.00402582 0.00256906 atom 3 type 1 force = -0.00218324 0.00362954 -0.00204112 atom 4 type 1 force = 0.00111780 -0.00451771 -0.00232358 atom 5 type 3 force = 0.00153142 -0.00155351 -0.00064203 atom 6 type 3 force = -0.00145470 0.00190538 -0.00076108 atom 7 type 3 force = -0.00158106 -0.00167855 0.00076117 atom 8 type 3 force = 0.00134998 0.00208067 0.00090527 atom 9 type 4 force = -0.00153541 -0.00000114 0.00017441 atom 10 type 4 force = 0.00048278 -0.00148171 -0.00131338 atom 11 type 4 force = 0.00159003 0.00006442 0.00007588 atom 12 type 4 force = -0.00045126 0.00118766 -0.00095942 atom 13 type 4 force = 0.00156245 -0.00003619 -0.00012811 atom 14 type 4 force = -0.00046354 -0.00131955 0.00111405 atom 15 type 4 force = -0.00159185 0.00006141 -0.00007125 atom 16 type 4 force = 0.00041079 0.00112146 0.00084045 atom 17 type 2 force = 0.00054772 0.00035558 -0.00010535 atom 18 type 2 force = 0.00040982 -0.00012870 0.00059544 atom 19 type 2 force = 0.00055697 0.00055363 0.00012015 atom 20 type 2 force = -0.00091996 -0.00052758 -0.00106422 atom 21 type 2 force = -0.00045791 0.00024150 0.00062743 atom 22 type 2 force = -0.00050222 -0.00050438 0.00009161 atom 23 type 2 force = -0.00057407 0.00034196 0.00010009 atom 24 type 2 force = 0.00003877 0.00016539 -0.00024608 atom 25 type 2 force = -0.00054404 0.00055479 -0.00012614 atom 26 type 2 force = 0.00090792 -0.00063078 0.00109340 atom 27 type 2 force = 0.00099455 0.00059698 -0.00106766 atom 28 type 2 force = 0.00055309 -0.00036472 0.00003084 Total force = 0.012396 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.91 0.00001191 0.00000014 -0.00000010 1.75 0.02 -0.02 0.00000014 0.00002031 0.00000039 0.02 2.99 0.06 -0.00000010 0.00000039 0.00002713 -0.02 0.06 3.99 Entering Dynamics; it = 28 time = 0.03920 pico-seconds new lattice vectors (alat unit) : 1.023028188 0.000000548 0.000000994 0.000000659 1.236517227 0.000000161 0.000001634 0.000000219 1.678291571 new unit-cell volume = 1994.8121 (a.u.)^3 new positions in cryst coord C 0.636450488 0.446323637 0.624272940 C 0.863642126 0.553741235 0.124276563 C 0.363535746 0.946307618 0.875712770 C 0.136292060 0.053787382 0.375781844 N 0.861014587 0.585948366 0.625685169 N 0.639016190 0.414074026 0.125674345 N 0.138996382 0.085939802 0.874322468 N 0.360966802 0.914082842 0.374329275 O 0.013408430 0.571670057 0.517678320 O 0.882554405 0.713105411 0.732075783 O 0.486595428 0.428336777 0.017671403 O 0.617391190 0.286969552 0.232066532 O 0.986593738 0.071666197 0.982325270 O 0.117418288 0.213068346 0.767931151 O 0.513399660 0.928338532 0.482329556 O 0.382621378 0.787001571 0.267931127 H 0.575960345 0.422492812 0.742852424 H 0.490414727 0.529505527 0.559418374 H 0.686707423 0.301449907 0.565828075 H 0.924249951 0.577602697 0.242824458 H 0.009634924 0.470494091 0.059378764 H 0.813291557 0.698556311 0.065813760 H 0.424048989 0.922488842 0.757143600 H 0.509785595 0.029698483 0.940529138 H 0.313303792 0.801454302 0.934165187 H 0.075676023 0.077695141 0.257218351 H 0.990212808 0.970461016 0.440803279 H 0.186702682 0.198683054 0.434269853 new positions in cart coord (alat unit) C 0.651108104 0.551887351 1.047712719 C 0.883530807 0.684711077 0.208573256 C 0.371909369 1.170126064 1.469701875 C 0.139431269 0.066509182 0.630671645 N 0.880843602 0.724535858 1.050083095 N 0.653732053 0.512010044 0.210918896 N 0.142198702 0.106266314 1.467368181 N 0.369280427 1.130279461 0.628234174 O 0.013718424 0.706879995 0.868815265 O 0.902879700 0.881767770 1.228637608 O 0.497801150 0.529646075 0.029658320 O 0.631609159 0.354843184 0.389475964 O 1.009314857 0.088617243 1.648629213 O 0.120123614 0.263462913 1.288812528 O 0.525223724 1.147906975 0.809490288 O 0.391433412 0.973141269 0.449667059 H 0.589225160 0.522420119 1.246723603 H 0.501709353 0.654743098 0.938867715 H 0.702522174 0.372748504 0.949625220 H 0.945534530 0.714216245 0.407531253 H 0.009857205 0.581774067 0.099654964 H 0.832020756 0.863777373 0.110455599 H 0.433815914 1.140673743 1.270708292 H 0.521526590 0.036723171 1.578482636 H 0.320520665 0.991012427 1.567802000 H 0.077419176 0.096071479 0.431687478 H 1.013016974 1.199992404 0.739797568 H 0.191002947 0.245675217 0.728831651 Ekin = 0.00551525 Ryd T = 23.7 K Etot = -393.59606636 second order charge density extrapolation NEW K-POINTS 0.2443723 0.2021806 0.1489607 0.5000000 0.2443726 0.2021807 -0.1489613 0.5000000 0.2443725 -0.2021809 0.1489608 0.5000000 0.2443728 -0.2021809 -0.1489612 0.5000000 extrapolated charge 96.22069, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 964.65 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 966.33 secs total energy = -393.59941128 ryd estimated scf accuracy < 0.00165856 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.73E-06, avg # of iterations = 3.0 total cpu time spent up to now is 968.68 secs total energy = -393.60158680 ryd estimated scf accuracy < 0.00512391 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.73E-06, avg # of iterations = 2.0 total cpu time spent up to now is 970.33 secs total energy = -393.60182667 ryd estimated scf accuracy < 0.00066430 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.92E-07, avg # of iterations = 1.0 total cpu time spent up to now is 971.55 secs total energy = -393.60176751 ryd estimated scf accuracy < 0.00022440 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 3.0 total cpu time spent up to now is 973.38 secs total energy = -393.60180929 ryd estimated scf accuracy < 0.00001494 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.56E-08, avg # of iterations = 2.0 total cpu time spent up to now is 974.71 secs total energy = -393.60180530 ryd estimated scf accuracy < 0.00001257 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 2.0 total cpu time spent up to now is 976.13 secs total energy = -393.60180474 ryd estimated scf accuracy < 0.00000266 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.78E-09, avg # of iterations = 3.0 total cpu time spent up to now is 978.12 secs total energy = -393.60180584 ryd estimated scf accuracy < 0.00000088 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.22E-10, avg # of iterations = 3.0 total cpu time spent up to now is 979.58 secs total energy = -393.60180569 ryd estimated scf accuracy < 0.00000055 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.77E-10, avg # of iterations = 2.0 total cpu time spent up to now is 981.05 secs total energy = -393.60180569 ryd estimated scf accuracy < 0.00000015 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 2.0 total cpu time spent up to now is 982.41 secs total energy = -393.60180569 ryd estimated scf accuracy < 0.00000005 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.96E-11, avg # of iterations = 2.0 total cpu time spent up to now is 983.95 secs total energy = -393.60180569 ryd estimated scf accuracy < 0.00000001 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.13E-11, avg # of iterations = 2.0 total cpu time spent up to now is 985.38 secs total energy = -393.60180569 ryd estimated scf accuracy < 3.0E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.08E-12, avg # of iterations = 3.0 total cpu time spent up to now is 987.20 secs total energy = -393.60180569 ryd estimated scf accuracy < 5.6E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.83E-13, avg # of iterations = 3.0 total cpu time spent up to now is 989.14 secs total energy = -393.60180569 ryd estimated scf accuracy < 1.0E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.04E-13, avg # of iterations = 4.0 total cpu time spent up to now is 991.03 secs total energy = -393.60180569 ryd estimated scf accuracy < 3.6E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.73E-14, avg # of iterations = 3.5 total cpu time spent up to now is 992.67 secs End of self-consistent calculation ! total energy = -393.60180569 ryd estimated scf accuracy < 7.1E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00297525 0.00148117 0.00153233 atom 2 type 1 force = -0.00301322 -0.00198624 0.00115066 atom 3 type 1 force = -0.00181000 0.00245394 -0.00080582 atom 4 type 1 force = 0.00244873 -0.00209683 -0.00043058 atom 5 type 3 force = 0.00086065 -0.00067225 0.00003682 atom 6 type 3 force = -0.00090416 0.00100277 -0.00002693 atom 7 type 3 force = -0.00095855 -0.00081757 -0.00001384 atom 8 type 3 force = 0.00080153 0.00122338 0.00022361 atom 9 type 4 force = -0.00087951 -0.00010448 -0.00027824 atom 10 type 4 force = 0.00075774 -0.00153275 -0.00126940 atom 11 type 4 force = 0.00110828 0.00020938 -0.00030897 atom 12 type 4 force = -0.00063242 0.00131347 -0.00095027 atom 13 type 4 force = 0.00090410 -0.00013994 0.00037601 atom 14 type 4 force = -0.00072136 -0.00134095 0.00107705 atom 15 type 4 force = -0.00112656 0.00020733 0.00031167 atom 16 type 4 force = 0.00051871 0.00133745 0.00088858 atom 17 type 2 force = 0.00060204 0.00041508 -0.00030565 atom 18 type 2 force = -0.00039542 0.00045013 0.00000731 atom 19 type 2 force = -0.00015008 0.00169497 0.00086746 atom 20 type 2 force = -0.00071840 -0.00047393 -0.00022869 atom 21 type 2 force = 0.00022404 -0.00025504 0.00013887 atom 22 type 2 force = 0.00018965 -0.00153878 0.00081087 atom 23 type 2 force = -0.00066475 0.00037709 0.00019340 atom 24 type 2 force = -0.00073145 -0.00044100 -0.00066940 atom 25 type 2 force = 0.00021692 0.00163337 -0.00072248 atom 26 type 2 force = 0.00069816 -0.00057505 0.00048128 atom 27 type 2 force = 0.00074844 0.00042196 -0.00093637 atom 28 type 2 force = -0.00034833 -0.00224669 -0.00114927 Total force = 0.009817 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.84 0.00001364 -0.00000098 -0.00000023 2.01 -0.14 -0.03 -0.00000098 0.00001681 -0.00000059 -0.14 2.47 -0.09 -0.00000023 -0.00000059 0.00002740 -0.03 -0.09 4.03 Entering Dynamics; it = 29 time = 0.04066 pico-seconds new lattice vectors (alat unit) : 1.023077655 0.000000318 0.000000775 0.000000382 1.238142163 -0.000000257 0.000001274 -0.000000351 1.679918163 new unit-cell volume = 1999.4661 (a.u.)^3 new positions in cryst coord C 0.636676819 0.446408080 0.624342002 C 0.863437642 0.553637189 0.124321138 C 0.363339168 0.946520182 0.875662494 C 0.136444219 0.053686950 0.375768189 N 0.861152662 0.585865373 0.625690554 N 0.638892760 0.414181276 0.125673807 N 0.138859851 0.085849179 0.874319412 N 0.361071171 0.914208858 0.374345339 O 0.013303580 0.571659603 0.517657406 O 0.882691735 0.712892099 0.731943734 O 0.486703788 0.428353751 0.017652586 O 0.617240537 0.287205495 0.231938960 O 0.986692091 0.071653530 0.982350875 O 0.117263994 0.212851224 0.768062065 O 0.513290700 0.928355164 0.482348321 O 0.382752691 0.787256401 0.268057576 H 0.576206819 0.422632298 0.742774602 H 0.490382263 0.529531652 0.559412589 H 0.686656406 0.301830871 0.565974020 H 0.923990123 0.577460782 0.242782631 H 0.009656999 0.470476886 0.059377919 H 0.813354037 0.698201903 0.065953857 H 0.423767138 0.922619520 0.757194104 H 0.509672236 0.029639380 0.940469214 H 0.313375358 0.801834140 0.934039642 H 0.075916768 0.077530559 0.257313970 H 0.990380186 0.970538057 0.440674278 H 0.186641664 0.198411512 0.434164999 new positions in cart coord (alat unit) C 0.651370792 0.552716648 1.048843848 C 0.883364127 0.685481777 0.208849865 C 0.371725661 1.171926354 1.471041366 C 0.139593531 0.066471987 0.631259897 N 0.881027067 0.725384674 1.051109442 N 0.653637225 0.512815460 0.211122099 N 0.142065557 0.106293225 1.468785146 N 0.369404673 1.131920516 0.628869579 O 0.013611473 0.707795680 0.869621941 O 0.903063395 0.882661789 1.229606074 O 0.497935957 0.530362988 0.029655167 O 0.631485406 0.355601347 0.389638877 O 1.009463909 0.088717226 1.650269824 O 0.119971231 0.263539843 1.290281449 O 0.525137215 1.149435665 0.810305865 O 0.391586367 0.974735371 0.450314886 H 0.589505429 0.523278789 1.247800882 H 0.501700051 0.655635424 0.939767613 H 0.702503661 0.373709547 0.950790490 H 0.945314177 0.714978751 0.407855519 H 0.009880116 0.582517251 0.099749931 H 0.832124691 0.864473449 0.110797533 H 0.433548007 1.142333997 1.272024220 H 0.521435485 0.036697598 1.579911702 H 0.320608823 0.992784428 1.569110197 H 0.077669107 0.095993788 0.432266450 H 1.013236770 1.201664249 0.740297241 H 0.190949545 0.245661566 0.729361761 Ekin = 0.00564542 Ryd T = 23.6 K Etot = -393.59616027 second order charge density extrapolation NEW K-POINTS 0.2443606 0.2019154 0.1488166 0.5000000 0.2443608 0.2019153 -0.1488169 0.5000000 0.2443607 -0.2019155 0.1488165 0.5000000 0.2443609 -0.2019155 -0.1488170 0.5000000 extrapolated charge 96.22421, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 998.08 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 999.76 secs total energy = -393.59948140 ryd estimated scf accuracy < 0.00177521 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.85E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1002.10 secs total energy = -393.60177342 ryd estimated scf accuracy < 0.00551318 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.85E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1003.76 secs total energy = -393.60210410 ryd estimated scf accuracy < 0.00069987 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.29E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1004.99 secs total energy = -393.60201953 ryd estimated scf accuracy < 0.00035933 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.74E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1006.34 secs total energy = -393.60201219 ryd estimated scf accuracy < 0.00009885 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1007.97 secs total energy = -393.60201732 ryd estimated scf accuracy < 0.00001769 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.84E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1009.67 secs total energy = -393.60202246 ryd estimated scf accuracy < 0.00000062 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.48E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1011.83 secs total energy = -393.60202185 ryd estimated scf accuracy < 0.00000177 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.48E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1014.14 secs total energy = -393.60202216 ryd estimated scf accuracy < 0.00000016 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1016.05 secs total energy = -393.60202219 ryd estimated scf accuracy < 0.00000003 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.61E-11, avg # of iterations = 3.8 total cpu time spent up to now is 1017.95 secs total energy = -393.60202219 ryd estimated scf accuracy < 0.00000001 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.13E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1019.75 secs total energy = -393.60202219 ryd estimated scf accuracy < 3.1E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.22E-12, avg # of iterations = 2.0 total cpu time spent up to now is 1021.11 secs total energy = -393.60202219 ryd estimated scf accuracy < 1.2E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.21E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1022.81 secs total energy = -393.60202219 ryd estimated scf accuracy < 5.4E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.64E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1024.88 secs total energy = -393.60202219 ryd estimated scf accuracy < 3.8E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.91E-13, avg # of iterations = 3.8 total cpu time spent up to now is 1026.66 secs total energy = -393.60202219 ryd estimated scf accuracy < 7.4E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.75E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1028.50 secs End of self-consistent calculation ! total energy = -393.60202219 ryd estimated scf accuracy < 4.0E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00097602 0.00341667 0.00065947 atom 2 type 1 force = -0.00117814 -0.00335351 0.00103183 atom 3 type 1 force = -0.00115855 0.00207432 -0.00104366 atom 4 type 1 force = 0.00246874 -0.00196637 -0.00098337 atom 5 type 3 force = 0.00058886 -0.00070192 -0.00038458 atom 6 type 3 force = -0.00077490 0.00075372 -0.00035965 atom 7 type 3 force = -0.00088438 -0.00043050 0.00049185 atom 8 type 3 force = 0.00073411 0.00078903 0.00034398 atom 9 type 4 force = -0.00061713 -0.00000612 -0.00015325 atom 10 type 4 force = 0.00091371 -0.00150142 -0.00110613 atom 11 type 4 force = 0.00083497 0.00016482 -0.00023972 atom 12 type 4 force = -0.00072006 0.00142267 -0.00087594 atom 13 type 4 force = 0.00070424 -0.00009677 0.00016031 atom 14 type 4 force = -0.00091076 -0.00136963 0.00092917 atom 15 type 4 force = -0.00085168 0.00020541 0.00029033 atom 16 type 4 force = 0.00055975 0.00161462 0.00097375 atom 17 type 2 force = 0.00042048 0.00039629 0.00007587 atom 18 type 2 force = 0.00110476 -0.00043483 0.00121791 atom 19 type 2 force = 0.00039582 0.00057736 0.00028915 atom 20 type 2 force = -0.00064473 -0.00053855 -0.00041239 atom 21 type 2 force = -0.00099248 0.00043012 0.00114883 atom 22 type 2 force = -0.00028381 -0.00063656 0.00031409 atom 23 type 2 force = -0.00057665 0.00053307 0.00028746 atom 24 type 2 force = -0.00081194 -0.00021923 -0.00086852 atom 25 type 2 force = -0.00012721 0.00127515 -0.00052087 atom 26 type 2 force = 0.00057768 -0.00051216 0.00031625 atom 27 type 2 force = 0.00033352 0.00003508 -0.00063422 atom 28 type 2 force = -0.00008022 -0.00192078 -0.00094792 Total force = 0.009190 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.81 0.00001355 0.00000005 -0.00000050 1.99 0.01 -0.07 0.00000005 0.00001788 -0.00000087 0.01 2.63 -0.13 -0.00000050 -0.00000087 0.00002578 -0.07 -0.13 3.79 Entering Dynamics; it = 30 time = 0.04211 pico-seconds new lattice vectors (alat unit) : 1.023142116 0.000000354 0.000000194 0.000000426 1.239783513 -0.000001279 0.000000319 -0.000001747 1.681561904 new unit-cell volume = 2004.2020 (a.u.)^3 new positions in cryst coord C 0.636730170 0.446571349 0.624363454 C 0.863366469 0.553464172 0.124359746 C 0.363180127 0.946747143 0.875576065 C 0.136609264 0.053580670 0.375727894 N 0.861247038 0.585776852 0.625652218 N 0.638769029 0.414274278 0.125638500 N 0.138732910 0.085803301 0.874363008 N 0.361198239 0.914313249 0.374380999 O 0.013192694 0.571659592 0.517641843 O 0.882865888 0.712672949 0.731823287 O 0.486817580 0.428371336 0.017633480 O 0.617073195 0.287455790 0.231824144 O 0.986799378 0.071642184 0.982364413 O 0.117068904 0.212628513 0.768174442 O 0.513179001 0.928376560 0.482370799 O 0.382876422 0.787528155 0.268180259 H 0.576445743 0.422818120 0.742805917 H 0.490469415 0.529499275 0.559466730 H 0.686930240 0.302127487 0.566083957 H 0.923715900 0.577271621 0.242673885 H 0.009570424 0.470510073 0.059435005 H 0.813152593 0.697862360 0.066077323 H 0.423488656 0.922833589 0.757279497 H 0.509485806 0.029601600 0.940346967 H 0.313310706 0.802312477 0.933895879 H 0.076216071 0.077313248 0.257411724 H 0.990535677 0.970545850 0.440490737 H 0.186623936 0.197980859 0.434008569 new positions in cart coord (alat unit) C 0.651465842 0.553650930 1.049905350 C 0.883346871 0.686175844 0.209118070 C 0.371585566 1.173760098 1.472334214 C 0.139770834 0.066427823 0.631809671 N 0.881178566 0.726235694 1.052072352 N 0.653551712 0.513610426 0.211268509 N 0.141943798 0.106376040 1.470295442 N 0.369557639 1.133549965 0.629543727 O 0.013498409 0.708733238 0.870446075 O 0.903297809 0.883559206 1.230605419 O 0.498083757 0.531087861 0.029651335 O 0.631353771 0.356382763 0.389826401 O 1.009636348 0.088819432 1.651906672 O 0.119778461 0.263612024 1.291732628 O 0.525055598 1.150985292 0.811135271 O 0.391737414 0.976364089 0.450960774 H 0.589786334 0.524201840 1.249073703 H 0.501820319 0.656463668 0.940777358 H 0.702827568 0.374571931 0.951904964 H 0.945092963 0.715691741 0.408070600 H 0.009792123 0.583330531 0.099943040 H 0.831970983 0.865198421 0.111112374 H 0.433289713 1.144112695 1.273411255 H 0.521276698 0.036698113 1.581251698 H 0.320562018 0.994692260 1.570402767 H 0.077979987 0.095851268 0.432853664 H 1.013459322 1.203266324 0.740711393 H 0.190943032 0.245452712 0.729812058 Ekin = 0.00572390 Ryd T = 23.5 K Etot = -393.59629829 second order charge density extrapolation NEW K-POINTS 0.2443452 0.2016482 0.1486715 0.5000000 0.2443453 0.2016479 -0.1486711 0.5000000 0.2443454 -0.2016480 0.1486710 0.5000000 0.2443454 -0.2016483 -0.1486716 0.5000000 extrapolated charge 96.22752, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1033.92 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1035.55 secs total energy = -393.59969123 ryd estimated scf accuracy < 0.00173486 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 4.0 total cpu time spent up to now is 1038.14 secs total energy = -393.60199770 ryd estimated scf accuracy < 0.00557582 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1039.80 secs total energy = -393.60238057 ryd estimated scf accuracy < 0.00072345 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.54E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1041.07 secs total energy = -393.60231204 ryd estimated scf accuracy < 0.00050022 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.21E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1042.30 secs total energy = -393.60218594 ryd estimated scf accuracy < 0.00029020 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1044.11 secs total energy = -393.60223270 ryd estimated scf accuracy < 0.00000986 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1046.41 secs total energy = -393.60223757 ryd estimated scf accuracy < 0.00000502 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.23E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1047.64 secs total energy = -393.60223589 ryd estimated scf accuracy < 0.00000345 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.59E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1049.29 secs total energy = -393.60223645 ryd estimated scf accuracy < 0.00000033 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.48E-10, avg # of iterations = 2.2 total cpu time spent up to now is 1050.95 secs total energy = -393.60223642 ryd estimated scf accuracy < 0.00000020 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.13E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1052.36 secs total energy = -393.60223643 ryd estimated scf accuracy < 0.00000003 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.28E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1053.94 secs total energy = -393.60223643 ryd estimated scf accuracy < 0.00000001 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.23E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1055.36 secs total energy = -393.60223643 ryd estimated scf accuracy < 4.2E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.34E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1057.29 secs total energy = -393.60223643 ryd estimated scf accuracy < 1.1E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.11E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1059.33 secs total energy = -393.60223643 ryd estimated scf accuracy < 5.7E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.96E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1061.15 secs total energy = -393.60223643 ryd estimated scf accuracy < 1.5E-10 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.57E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1062.91 secs total energy = -393.60223643 ryd estimated scf accuracy < 1.4E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.47E-14, avg # of iterations = 3.0 total cpu time spent up to now is 1064.84 secs End of self-consistent calculation ! total energy = -393.60223643 ryd estimated scf accuracy < 3.2E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00140275 0.00250304 0.00146260 atom 2 type 1 force = -0.00179210 -0.00290230 0.00030203 atom 3 type 1 force = -0.00136174 0.00197431 -0.00054873 atom 4 type 1 force = 0.00231154 -0.00304624 -0.00140507 atom 5 type 3 force = 0.00032425 0.00018928 0.00012142 atom 6 type 3 force = -0.00020977 0.00012436 0.00008916 atom 7 type 3 force = -0.00050994 0.00007023 -0.00024789 atom 8 type 3 force = 0.00029841 0.00052722 0.00007998 atom 9 type 4 force = -0.00032946 -0.00007420 -0.00027137 atom 10 type 4 force = 0.00089794 -0.00202860 -0.00150418 atom 11 type 4 force = 0.00040572 0.00015352 -0.00040316 atom 12 type 4 force = -0.00085720 0.00173884 -0.00112902 atom 13 type 4 force = 0.00022196 -0.00003396 0.00046485 atom 14 type 4 force = -0.00105457 -0.00156434 0.00119470 atom 15 type 4 force = -0.00038094 0.00012835 0.00045917 atom 16 type 4 force = 0.00075600 0.00173217 0.00107481 atom 17 type 2 force = 0.00050798 0.00051723 -0.00090670 atom 18 type 2 force = 0.00089916 -0.00031795 0.00116308 atom 19 type 2 force = 0.00003699 0.00098944 0.00055627 atom 20 type 2 force = -0.00029731 -0.00048143 0.00023371 atom 21 type 2 force = -0.00090191 0.00031532 0.00114228 atom 22 type 2 force = -0.00008531 -0.00075136 0.00039071 atom 23 type 2 force = -0.00032663 0.00051323 -0.00044030 atom 24 type 2 force = -0.00040193 0.00017713 -0.00070384 atom 25 type 2 force = -0.00031699 0.00067318 -0.00028882 atom 26 type 2 force = 0.00036566 -0.00034994 -0.00025523 atom 27 type 2 force = 0.00005243 -0.00018198 -0.00040055 atom 28 type 2 force = 0.00034502 -0.00059453 -0.00022992 Total force = 0.008940 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.94 0.00001568 0.00000071 0.00000018 2.31 0.10 0.03 0.00000071 0.00001858 -0.00000060 0.10 2.73 -0.09 0.00000018 -0.00000060 0.00002573 0.03 -0.09 3.78 Entering Dynamics; it = 31 time = 0.04356 pico-seconds new lattice vectors (alat unit) : 1.023223891 0.000001021 0.000000347 0.000001228 1.241441979 -0.000002722 0.000000570 -0.000003718 1.683222780 new unit-cell volume = 2009.0258 (a.u.)^3 new positions in cryst coord C 0.636827497 0.446708976 0.624425154 C 0.863233715 0.553292659 0.124371969 C 0.362974734 0.946981514 0.875529286 C 0.136749325 0.053428968 0.375676236 N 0.861247862 0.585778384 0.625652891 N 0.638669767 0.414306038 0.125669760 N 0.138669574 0.085813247 0.874341971 N 0.361294071 0.914441649 0.374393391 O 0.013113483 0.571644650 0.517602844 O 0.883001038 0.712433942 0.731690559 O 0.486892926 0.428393687 0.017588440 O 0.616908443 0.287711673 0.231698656 O 0.986829196 0.071639050 0.982403050 O 0.116873912 0.212406927 0.768302728 O 0.513111465 0.928393850 0.482419802 O 0.383031449 0.787797640 0.268306616 H 0.576562365 0.422915322 0.742670880 H 0.490633204 0.529452336 0.559597394 H 0.686941066 0.302501276 0.566239814 H 0.923574136 0.577077953 0.242752003 H 0.009402247 0.470557215 0.059565328 H 0.813099383 0.697455688 0.066234164 H 0.423369623 0.922990711 0.757170565 H 0.509329160 0.029666762 0.940175652 H 0.313030787 0.802777452 0.933747389 H 0.076429825 0.077147472 0.257312547 H 0.990570702 0.970428917 0.440311130 H 0.186915213 0.197605012 0.433903229 new positions in cart coord (alat unit) C 0.651618014 0.554561604 1.051045649 C 0.883282110 0.686881152 0.209344525 C 0.371406082 1.175619720 1.473708388 C 0.139925456 0.066327707 0.632346701 N 0.881250464 0.727208429 1.053111902 N 0.653502745 0.514337092 0.211529297 N 0.141890625 0.106529057 1.471712138 N 0.369686062 1.135225228 0.630185120 O 0.013419026 0.709661754 0.871239346 O 0.903509050 0.884443584 1.231596584 O 0.498201010 0.531826338 0.029604265 O 0.631235943 0.357177117 0.389999887 O 1.009747858 0.088933079 1.653603340 O 0.119588877 0.263688138 1.293224115 O 0.525029325 1.152545828 0.812017651 O 0.391928050 0.978004455 0.451617797 H 0.589953329 0.525022661 1.250079592 H 0.502028585 0.657282775 0.941925811 H 0.702895204 0.375536378 0.953107169 H 0.945023968 0.716408836 0.408604451 H 0.009621216 0.584169268 0.100260439 H 0.831983609 0.865851353 0.111485238 H 0.433203479 1.145837031 1.274484378 H 0.521158338 0.036826587 1.582525170 H 0.320302098 0.996598476 1.571702799 H 0.078205065 0.095773231 0.433114156 H 1.013577050 1.204730569 0.741139427 H 0.191256601 0.245313734 0.730355327 Ekin = 0.00586017 Ryd T = 23.5 K Etot = -393.59637626 second order charge density extrapolation NEW K-POINTS 0.2443256 0.2013788 0.1485250 0.5000000 0.2443257 0.2013782 -0.1485242 0.5000000 0.2443260 -0.2013786 0.1485241 0.5000000 0.2443261 -0.2013793 -0.1485251 0.5000000 extrapolated charge 96.23120, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1070.42 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1072.09 secs total energy = -393.59974158 ryd estimated scf accuracy < 0.00186996 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 3.2 total cpu time spent up to now is 1074.50 secs total energy = -393.60218136 ryd estimated scf accuracy < 0.00584237 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1076.15 secs total energy = -393.60251164 ryd estimated scf accuracy < 0.00075070 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.82E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1077.39 secs total energy = -393.60241978 ryd estimated scf accuracy < 0.00035533 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.70E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1078.90 secs total energy = -393.60243676 ryd estimated scf accuracy < 0.00006542 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.81E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1080.29 secs total energy = -393.60243149 ryd estimated scf accuracy < 0.00002029 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.11E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1082.16 secs total energy = -393.60243747 ryd estimated scf accuracy < 0.00000040 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.21E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1084.78 secs total energy = -393.60243738 ryd estimated scf accuracy < 0.00000139 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.21E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1086.61 secs total energy = -393.60243733 ryd estimated scf accuracy < 0.00000035 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.62E-10, avg # of iterations = 2.5 total cpu time spent up to now is 1088.19 secs total energy = -393.60243737 ryd estimated scf accuracy < 0.00000003 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.69E-11, avg # of iterations = 2.8 total cpu time spent up to now is 1089.74 secs total energy = -393.60243737 ryd estimated scf accuracy < 0.00000002 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.77E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1091.17 secs total energy = -393.60243737 ryd estimated scf accuracy < 0.00000001 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 1.2 total cpu time spent up to now is 1092.43 secs total energy = -393.60243737 ryd estimated scf accuracy < 3.9E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.07E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1094.28 secs total energy = -393.60243737 ryd estimated scf accuracy < 4.0E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.12E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1096.03 secs total energy = -393.60243737 ryd estimated scf accuracy < 1.2E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.24E-13, avg # of iterations = 3.0 total cpu time spent up to now is 1097.63 secs total energy = -393.60243737 ryd estimated scf accuracy < 1.0E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.08E-14, avg # of iterations = 3.0 total cpu time spent up to now is 1099.71 secs End of self-consistent calculation ! total energy = -393.60243737 ryd estimated scf accuracy < 5.7E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00161765 0.00278818 0.00114103 atom 2 type 1 force = -0.00147785 -0.00284548 0.00310239 atom 3 type 1 force = -0.00052949 0.00151173 -0.00284922 atom 4 type 1 force = 0.00165788 -0.00277721 -0.00263019 atom 5 type 3 force = 0.00133002 -0.00055617 -0.00140429 atom 6 type 3 force = -0.00061086 0.00079617 -0.00189743 atom 7 type 3 force = -0.00165949 -0.00032588 0.00156786 atom 8 type 3 force = 0.00076107 -0.00025548 0.00051415 atom 9 type 4 force = -0.00121935 0.00016751 0.00086783 atom 10 type 4 force = 0.00095162 -0.00157217 -0.00100477 atom 11 type 4 force = 0.00092684 -0.00010429 0.00068415 atom 12 type 4 force = -0.00110063 0.00119387 -0.00042536 atom 13 type 4 force = 0.00110435 0.00018997 -0.00079703 atom 14 type 4 force = -0.00119466 -0.00098816 0.00054362 atom 15 type 4 force = -0.00076678 0.00013442 -0.00022778 atom 16 type 4 force = 0.00089285 0.00198021 0.00119866 atom 17 type 2 force = 0.00031660 0.00054446 -0.00008103 atom 18 type 2 force = 0.00040719 -0.00002648 0.00089417 atom 19 type 2 force = 0.00032563 0.00046497 0.00020016 atom 20 type 2 force = -0.00074935 -0.00071303 -0.00156132 atom 21 type 2 force = -0.00033649 -0.00017963 0.00075520 atom 22 type 2 force = -0.00038184 0.00000273 -0.00002257 atom 23 type 2 force = -0.00098157 0.00085134 0.00156398 atom 24 type 2 force = -0.00017395 0.00029605 -0.00051532 atom 25 type 2 force = -0.00028848 0.00032631 -0.00007011 atom 26 type 2 force = 0.00078359 -0.00048739 0.00126093 atom 27 type 2 force = 0.00037835 0.00012680 -0.00057285 atom 28 type 2 force = 0.00001713 -0.00054336 -0.00023482 Total force = 0.010529 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.66 0.00001445 -0.00000085 0.00000051 2.13 -0.12 0.07 -0.00000085 0.00002099 -0.00000146 -0.12 3.09 -0.22 0.00000051 -0.00000146 0.00001873 0.07 -0.22 2.76 Entering Dynamics; it = 32 time = 0.04501 pico-seconds new lattice vectors (alat unit) : 1.023321628 0.000000648 0.000000726 0.000000780 1.243119751 -0.000005169 0.000001193 -0.000007061 1.684896204 new unit-cell volume = 2013.9333 (a.u.)^3 new positions in cryst coord C 0.636944661 0.446872097 0.624473926 C 0.863159549 0.553177100 0.124469477 C 0.362934759 0.947072410 0.875392718 C 0.136855123 0.053285109 0.375573020 N 0.861256390 0.585775090 0.625647077 N 0.638666755 0.414309402 0.125663470 N 0.138643952 0.085808854 0.874357319 N 0.361326810 0.914429866 0.374406817 O 0.013087060 0.571647889 0.517614877 O 0.883191783 0.712194931 0.731576690 O 0.486907772 0.428391985 0.017595785 O 0.616640170 0.287924220 0.231645847 O 0.986833501 0.071639722 0.982400725 O 0.116585233 0.212233533 0.768372375 O 0.513068011 0.928399664 0.482410682 O 0.383195903 0.788077666 0.268433853 H 0.576685010 0.423092814 0.742660712 H 0.490778318 0.529448581 0.559798071 H 0.687222567 0.302810672 0.566336870 H 0.923489878 0.577015146 0.242636636 H 0.009277347 0.470490985 0.059743367 H 0.813050295 0.697467440 0.066228090 H 0.423279476 0.923051677 0.757267610 H 0.509225460 0.029817965 0.939986120 H 0.312573473 0.803179300 0.933686734 H 0.076519712 0.077103530 0.257409100 H 0.990737100 0.970478977 0.440162811 H 0.186925728 0.197188168 0.433768919 new positions in cart coord (alat unit) C 0.651800341 0.555511534 1.052171900 C 0.883290415 0.687665060 0.209715916 C 0.371400772 1.177318474 1.474941236 C 0.140047297 0.066237208 0.632801380 N 0.881343495 0.728184726 1.054147983 N 0.653561977 0.515035728 0.211728225 N 0.141878465 0.106664597 1.473200985 N 0.369754700 1.136743418 0.630832160 O 0.013393335 0.710623135 0.872124395 O 0.903790682 0.885338992 1.232627747 O 0.498263609 0.532542730 0.029645210 O 0.631021724 0.357923049 0.390298168 O 1.009849294 0.089050457 1.655243598 O 0.119305273 0.263826347 1.294626685 O 0.525034893 1.154108886 0.812807500 O 0.392133591 0.979673265 0.452279385 H 0.590135460 0.525950164 1.251304445 H 0.502225149 0.658164354 0.943199264 H 0.703250629 0.376426374 0.954217777 H 0.945027905 0.717297811 0.408815234 H 0.009494148 0.584876220 0.100658948 H 0.832012575 0.867035610 0.111584443 H 0.433152666 1.147458699 1.275912856 H 0.521102571 0.037060994 1.583779260 H 0.319864936 0.998441662 1.573161310 H 0.078304643 0.095847153 0.433707272 H 1.013843985 1.206419119 0.741624352 H 0.191285811 0.245125564 0.730854722 Ekin = 0.00595386 Ryd T = 23.4 K Etot = -393.59648351 second order charge density extrapolation NEW K-POINTS 0.2443022 0.2011074 0.1483778 0.5000000 0.2443024 0.2011062 -0.1483764 0.5000000 0.2443025 -0.2011065 0.1483761 0.5000000 0.2443027 -0.2011077 -0.1483781 0.5000000 extrapolated charge 96.23467, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1105.16 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1106.83 secs total energy = -393.59981366 ryd estimated scf accuracy < 0.00196400 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.05E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1109.17 secs total energy = -393.60234539 ryd estimated scf accuracy < 0.00604611 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.05E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1110.83 secs total energy = -393.60268973 ryd estimated scf accuracy < 0.00076651 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.98E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1112.06 secs total energy = -393.60260672 ryd estimated scf accuracy < 0.00035522 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.70E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1113.49 secs total energy = -393.60262054 ryd estimated scf accuracy < 0.00007734 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.06E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1114.89 secs total energy = -393.60261201 ryd estimated scf accuracy < 0.00002943 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.07E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1116.70 secs total energy = -393.60261764 ryd estimated scf accuracy < 0.00000091 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.46E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1119.33 secs total energy = -393.60261821 ryd estimated scf accuracy < 0.00000147 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.46E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1120.82 secs total energy = -393.60261797 ryd estimated scf accuracy < 0.00000066 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.86E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1122.43 secs total energy = -393.60261806 ryd estimated scf accuracy < 0.00000004 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.12E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1123.96 secs total energy = -393.60261806 ryd estimated scf accuracy < 0.00000002 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.28E-11, avg # of iterations = 2.5 total cpu time spent up to now is 1125.35 secs total energy = -393.60261806 ryd estimated scf accuracy < 0.00000001 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1126.58 secs total energy = -393.60261806 ryd estimated scf accuracy < 6.3E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.55E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1128.40 secs total energy = -393.60261806 ryd estimated scf accuracy < 6.0E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.23E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1130.14 secs total energy = -393.60261806 ryd estimated scf accuracy < 1.2E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.25E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1132.38 secs total energy = -393.60261806 ryd estimated scf accuracy < 7.6E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.91E-14, avg # of iterations = 3.0 total cpu time spent up to now is 1134.02 secs End of self-consistent calculation ! total energy = -393.60261806 ryd estimated scf accuracy < 7.0E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00198413 0.00184311 0.00174273 atom 2 type 1 force = -0.00234214 -0.00077624 0.00065961 atom 3 type 1 force = -0.00133340 0.00199012 -0.00060132 atom 4 type 1 force = 0.00179071 -0.00303129 -0.00193415 atom 5 type 3 force = 0.00241135 -0.00072652 -0.00229137 atom 6 type 3 force = -0.00208724 0.00071012 -0.00198465 atom 7 type 3 force = -0.00286470 0.00027211 0.00106189 atom 8 type 3 force = 0.00122188 0.00070606 0.00134813 atom 9 type 4 force = -0.00194083 0.00024208 0.00156737 atom 10 type 4 force = 0.00079635 -0.00134949 -0.00069392 atom 11 type 4 force = 0.00199741 -0.00026259 0.00165592 atom 12 type 4 force = -0.00063125 0.00187349 -0.00116876 atom 13 type 4 force = 0.00218813 0.00024477 -0.00170742 atom 14 type 4 force = -0.00075939 -0.00179156 0.00144674 atom 15 type 4 force = -0.00127651 0.00000600 -0.00066333 atom 16 type 4 force = 0.00094837 0.00122760 0.00044155 atom 17 type 2 force = 0.00054784 0.00058529 -0.00062705 atom 18 type 2 force = -0.00017906 0.00024497 0.00039702 atom 19 type 2 force = 0.00000281 0.00100067 0.00048622 atom 20 type 2 force = -0.00062481 -0.00069370 -0.00061065 atom 21 type 2 force = -0.00018447 -0.00006885 0.00068552 atom 22 type 2 force = 0.00022831 -0.00265883 0.00133792 atom 23 type 2 force = -0.00079277 0.00070293 0.00035913 atom 24 type 2 force = -0.00033559 -0.00021325 -0.00068740 atom 25 type 2 force = 0.00028400 0.00067449 -0.00038187 atom 26 type 2 force = 0.00071713 -0.00059877 0.00055591 atom 27 type 2 force = -0.00004292 -0.00013299 -0.00042728 atom 28 type 2 force = 0.00027669 -0.00001976 0.00003349 Total force = 0.011382 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.18 0.00001184 -0.00000041 0.00000097 1.74 -0.06 0.14 -0.00000041 0.00001650 0.00000181 -0.06 2.43 0.27 0.00000097 0.00000181 0.00001604 0.14 0.27 2.36 Entering Dynamics; it = 33 time = 0.04646 pico-seconds new lattice vectors (alat unit) : 1.023432548 0.000000266 0.000001825 0.000000320 1.244812685 -0.000003788 0.000002999 -0.000005173 1.686580394 new unit-cell volume = 2018.9106 (a.u.)^3 new positions in cryst coord C 0.637103880 0.446988073 0.624558213 C 0.863001273 0.553139186 0.124492660 C 0.362834319 0.947192768 0.875369922 C 0.136988086 0.053103274 0.375488330 N 0.861282909 0.585768686 0.625631903 N 0.638644165 0.414315152 0.125651405 N 0.138593429 0.085813307 0.874367918 N 0.361354154 0.914443708 0.374425288 O 0.013049378 0.571651707 0.517633334 O 0.883392704 0.711939489 0.731479057 O 0.486934809 0.428389068 0.017609395 O 0.616543269 0.288151267 0.231537036 O 0.986851514 0.071641319 0.982392174 O 0.116479780 0.212035532 0.768493791 O 0.513019772 0.928399648 0.482395475 O 0.383460679 0.788325750 0.268497040 H 0.576845946 0.423230021 0.742546088 H 0.490676254 0.529556173 0.559915206 H 0.687218314 0.303192305 0.566474500 H 0.923313794 0.576853228 0.242541184 H 0.009177421 0.470462111 0.059971876 H 0.813077167 0.697269469 0.066301801 H 0.423083315 0.923194555 0.757309830 H 0.509081107 0.029735150 0.939809786 H 0.312706138 0.803419206 0.933583858 H 0.076704744 0.076974507 0.257489066 H 0.990706817 0.970415457 0.440025633 H 0.186943485 0.197194993 0.433772713 new positions in cart coord (alat unit) C 0.652034863 0.556413362 1.053367106 C 0.883224142 0.688554261 0.209966360 C 0.371339380 1.179073140 1.476378821 C 0.140199209 0.066101723 0.633291304 N 0.881467026 0.729169284 1.055177854 N 0.653609734 0.515744276 0.211920793 N 0.141843676 0.106817006 1.474691716 N 0.369823019 1.138309287 0.631495545 O 0.013356894 0.711596622 0.873028090 O 0.904095268 0.886227758 1.233697151 O 0.498345122 0.533264185 0.029698926 O 0.630991235 0.358693319 0.390505860 O 1.009978929 0.089175203 1.656884908 O 0.119211571 0.263940575 1.296125970 O 0.525042877 1.155681299 0.813596170 O 0.392447198 0.981316607 0.452839557 H 0.590365278 0.526838411 1.252363123 H 0.502175897 0.659195476 0.944340899 H 0.703323386 0.377414880 0.955404891 H 0.944950301 0.718073206 0.409064706 H 0.009392802 0.585636895 0.101145625 H 0.832130059 0.867969753 0.111822160 H 0.432999802 1.149200487 1.277261186 H 0.521013002 0.037009965 1.585065575 H 0.320036697 1.000101673 1.574561757 H 0.078502928 0.095817531 0.434275858 H 1.013923232 1.207983459 0.742136737 H 0.191325412 0.245468634 0.731592148 Ekin = 0.00591098 Ryd T = 23.3 K Etot = -393.59670708 second order charge density extrapolation NEW K-POINTS 0.2442757 0.2008338 0.1482291 0.5000000 0.2442762 0.2008329 -0.1482287 0.5000000 0.2442758 -0.2008330 0.1482279 0.5000000 0.2442763 -0.2008339 -0.1482300 0.5000000 extrapolated charge 96.23690, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1139.53 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1141.20 secs total energy = -393.59994196 ryd estimated scf accuracy < 0.00197727 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.06E-06, avg # of iterations = 3.5 total cpu time spent up to now is 1143.67 secs total energy = -393.60250928 ryd estimated scf accuracy < 0.00616622 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.06E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1145.32 secs total energy = -393.60285218 ryd estimated scf accuracy < 0.00078839 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.21E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1146.55 secs total energy = -393.60276383 ryd estimated scf accuracy < 0.00035727 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.72E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1148.03 secs total energy = -393.60278150 ryd estimated scf accuracy < 0.00006605 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.88E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1149.46 secs total energy = -393.60277872 ryd estimated scf accuracy < 0.00001877 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1151.30 secs total energy = -393.60278265 ryd estimated scf accuracy < 0.00000057 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.93E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1153.80 secs total energy = -393.60278279 ryd estimated scf accuracy < 0.00000085 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.93E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1155.37 secs total energy = -393.60278276 ryd estimated scf accuracy < 0.00000025 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.55E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1156.99 secs total energy = -393.60278280 ryd estimated scf accuracy < 0.00000003 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.02E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1158.43 secs total energy = -393.60278279 ryd estimated scf accuracy < 0.00000002 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.59E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1159.65 secs total energy = -393.60278279 ryd estimated scf accuracy < 0.00000002 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.69E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1161.03 secs total energy = -393.60278279 ryd estimated scf accuracy < 3.2E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.38E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1162.89 secs total energy = -393.60278279 ryd estimated scf accuracy < 4.4E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.54E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1164.59 secs total energy = -393.60278279 ryd estimated scf accuracy < 6.6E-11 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.83E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1166.61 secs total energy = -393.60278279 ryd estimated scf accuracy < 4.9E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.08E-14, avg # of iterations = 3.2 total cpu time spent up to now is 1168.24 secs End of self-consistent calculation ! total energy = -393.60278279 ryd estimated scf accuracy < 2.2E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00044793 0.00348739 0.00021851 atom 2 type 1 force = -0.00206785 -0.00126989 0.00077354 atom 3 type 1 force = -0.00169028 0.00159451 -0.00155114 atom 4 type 1 force = 0.00166932 -0.00073921 0.00052006 atom 5 type 3 force = 0.00315852 -0.00103755 -0.00261387 atom 6 type 3 force = -0.00284896 0.00133300 -0.00274244 atom 7 type 3 force = -0.00332977 -0.00025581 0.00194171 atom 8 type 3 force = 0.00218587 0.00055261 0.00127080 atom 9 type 4 force = -0.00240054 0.00032834 0.00194235 atom 10 type 4 force = 0.00061483 -0.00126113 -0.00061874 atom 11 type 4 force = 0.00252697 -0.00047534 0.00231286 atom 12 type 4 force = -0.00052252 0.00183643 -0.00115337 atom 13 type 4 force = 0.00268491 0.00042369 -0.00239840 atom 14 type 4 force = -0.00073699 -0.00174469 0.00137561 atom 15 type 4 force = -0.00175705 -0.00010059 -0.00106568 atom 16 type 4 force = 0.00060560 0.00165870 0.00089911 atom 17 type 2 force = 0.00040969 0.00053281 0.00024246 atom 18 type 2 force = 0.00107634 -0.00064375 0.00128491 atom 19 type 2 force = 0.00029355 0.00041607 0.00009407 atom 20 type 2 force = -0.00066643 -0.00053901 -0.00039922 atom 21 type 2 force = -0.00008830 0.00002034 0.00048510 atom 22 type 2 force = 0.00007057 -0.00277707 0.00130069 atom 23 type 2 force = -0.00087172 0.00077823 0.00067708 atom 24 type 2 force = 0.00037904 0.00032565 -0.00020650 atom 25 type 2 force = 0.00000894 0.00078225 -0.00035745 atom 26 type 2 force = 0.00064267 -0.00063165 0.00002886 atom 27 type 2 force = 0.00053613 0.00026834 -0.00084301 atom 28 type 2 force = -0.00033046 -0.00286267 -0.00141789 Total force = 0.013135 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.70 0.00000953 -0.00000035 0.00000056 1.40 -0.05 0.08 -0.00000035 0.00001195 0.00000165 -0.05 1.76 0.24 0.00000056 0.00000165 0.00001313 0.08 0.24 1.93 Entering Dynamics; it = 34 time = 0.04792 pico-seconds new lattice vectors (alat unit) : 1.023554091 -0.000000430 0.000003338 -0.000000518 1.246516702 -0.000002633 0.000005486 -0.000003596 1.688273403 new unit-cell volume = 2023.9440 (a.u.)^3 new positions in cryst coord C 0.637126566 0.447147907 0.624563173 C 0.862851716 0.553063728 0.124526450 C 0.362719851 0.947278031 0.875305938 C 0.137139377 0.053056253 0.375520953 N 0.861333067 0.585755129 0.625607011 N 0.638603208 0.414331118 0.125627528 N 0.138525533 0.085808504 0.874392310 N 0.361405112 0.914453772 0.374442679 O 0.012996922 0.571657585 0.517658952 O 0.883571485 0.711667804 0.731377912 O 0.486976059 0.428382619 0.017632329 O 0.616455290 0.288390182 0.231424349 O 0.986884886 0.071645720 0.982373977 O 0.116366147 0.211827116 0.768616886 O 0.512962648 0.928396894 0.482374539 O 0.383586973 0.788592345 0.268608859 H 0.576968729 0.423361801 0.742600395 H 0.490802788 0.529491815 0.560000536 H 0.687491155 0.303486496 0.566520042 H 0.923031993 0.576670464 0.242441950 H 0.009099616 0.470479096 0.060230652 H 0.813087684 0.696845593 0.066447549 H 0.422830201 0.923379075 0.757431411 H 0.509111289 0.029755663 0.939808603 H 0.312705889 0.803733862 0.933478398 H 0.076942689 0.076782305 0.257489727 H 0.990839192 0.970471840 0.439904978 H 0.186907979 0.196974487 0.433691679 new positions in cart coord (alat unit) C 0.652136699 0.557374814 1.054434342 C 0.883175801 0.689402356 0.210236118 C 0.371267699 1.180794584 1.477754451 C 0.140371603 0.066134096 0.633982354 N 0.881624114 0.730150931 1.056197011 N 0.653645401 0.516469932 0.212094655 N 0.141793129 0.106958530 1.476213518 N 0.369919262 1.139880398 0.632160415 O 0.013305597 0.712578860 0.873948378 O 0.904386852 0.887102794 1.234766952 O 0.498446213 0.533985817 0.029768689 O 0.630976454 0.359482081 0.390708872 O 1.010135415 0.089303629 1.658518964 O 0.119111153 0.264043224 1.297635276 O 0.525047182 1.157260280 0.814379373 O 0.392623081 0.982992399 0.453484396 H 0.590562558 0.527724637 1.253713307 H 0.502366000 0.660018166 0.945434256 H 0.703687335 0.378298653 0.956442215 H 0.944774204 0.718828096 0.409309859 H 0.009314036 0.586459831 0.101684599 H 0.832239229 0.868629082 0.112182509 H 0.432793259 1.151004533 1.278750286 H 0.521108084 0.037087332 1.586655490 H 0.320076098 1.001864191 1.575965680 H 0.078756377 0.095709466 0.434713112 H 1.014179420 1.209707349 0.742680626 H 0.191312704 0.245530348 0.732190231 Ekin = 0.00589178 Ryd T = 23.3 K Etot = -393.59689101 second order charge density extrapolation NEW K-POINTS 0.2442466 0.2005593 0.1480799 0.5000000 0.2442476 0.2005587 -0.1480806 0.5000000 0.2442464 -0.2005585 0.1480791 0.5000000 0.2442474 -0.2005591 -0.1480815 0.5000000 extrapolated charge 96.23818, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1173.72 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1175.39 secs total energy = -393.60015510 ryd estimated scf accuracy < 0.00190510 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 4.0 total cpu time spent up to now is 1177.96 secs total energy = -393.60269678 ryd estimated scf accuracy < 0.00613323 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1179.61 secs total energy = -393.60305802 ryd estimated scf accuracy < 0.00080523 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.39E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1180.84 secs total energy = -393.60294966 ryd estimated scf accuracy < 0.00043441 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.53E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1182.21 secs total energy = -393.60293296 ryd estimated scf accuracy < 0.00011583 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1184.04 secs total energy = -393.60295047 ryd estimated scf accuracy < 0.00000879 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.15E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1185.98 secs total energy = -393.60295341 ryd estimated scf accuracy < 0.00000119 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1187.74 secs total energy = -393.60295265 ryd estimated scf accuracy < 0.00000209 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 3.8 total cpu time spent up to now is 1189.69 secs total energy = -393.60295288 ryd estimated scf accuracy < 0.00000021 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.22E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1191.33 secs total energy = -393.60295289 ryd estimated scf accuracy < 0.00000006 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.01E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1193.13 secs total energy = -393.60295290 ryd estimated scf accuracy < 5.6E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.83E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1195.06 secs total energy = -393.60295290 ryd estimated scf accuracy < 3.0E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.14E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1196.60 secs total energy = -393.60295290 ryd estimated scf accuracy < 1.4E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.42E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1198.61 secs total energy = -393.60295290 ryd estimated scf accuracy < 9.9E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.03E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1200.52 secs total energy = -393.60295290 ryd estimated scf accuracy < 3.9E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.05E-13, avg # of iterations = 3.0 total cpu time spent up to now is 1202.27 secs total energy = -393.60295290 ryd estimated scf accuracy < 2.6E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.72E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1204.29 secs total energy = -393.60295290 ryd estimated scf accuracy < 1.7E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.81E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1206.03 secs End of self-consistent calculation ! total energy = -393.60295290 ryd estimated scf accuracy < 2.4E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00121293 0.00216952 0.00168951 atom 2 type 1 force = -0.00187736 -0.00271766 0.00138277 atom 3 type 1 force = -0.00088940 0.00301070 0.00026105 atom 4 type 1 force = 0.00119607 -0.00121724 -0.00143118 atom 5 type 3 force = 0.00317654 -0.00118413 -0.00280944 atom 6 type 3 force = -0.00316044 0.00166444 -0.00307076 atom 7 type 3 force = -0.00336950 -0.00067508 0.00220140 atom 8 type 3 force = 0.00242705 0.00134426 0.00207170 atom 9 type 4 force = -0.00249258 0.00036392 0.00204504 atom 10 type 4 force = 0.00055257 -0.00117839 -0.00046031 atom 11 type 4 force = 0.00271311 -0.00060174 0.00259096 atom 12 type 4 force = -0.00052340 0.00177154 -0.00111864 atom 13 type 4 force = 0.00286696 0.00054365 -0.00264058 atom 14 type 4 force = -0.00073772 -0.00171505 0.00135252 atom 15 type 4 force = -0.00177464 -0.00030219 -0.00125353 atom 16 type 4 force = 0.00051939 0.00144730 0.00060202 atom 17 type 2 force = 0.00078880 0.00074802 -0.00135176 atom 18 type 2 force = 0.00040771 -0.00023462 0.00089475 atom 19 type 2 force = -0.00009949 0.00113168 0.00056141 atom 20 type 2 force = -0.00055232 -0.00035725 0.00012994 atom 21 type 2 force = 0.00021173 -0.00014210 0.00014746 atom 22 type 2 force = -0.00039194 -0.00147338 0.00052533 atom 23 type 2 force = -0.00048415 0.00064292 -0.00029354 atom 24 type 2 force = -0.00068591 -0.00041511 -0.00114891 atom 25 type 2 force = -0.00021710 0.00048948 -0.00024357 atom 26 type 2 force = 0.00089577 -0.00065317 0.00125003 atom 27 type 2 force = 0.00028232 0.00015152 -0.00066758 atom 28 type 2 force = 0.00000503 -0.00261183 -0.00121610 Total force = 0.013795 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.52 0.00000883 -0.00000082 0.00000049 1.30 -0.12 0.07 -0.00000082 0.00001166 0.00000083 -0.12 1.72 0.12 0.00000049 0.00000083 0.00001060 0.07 0.12 1.56 Entering Dynamics; it = 35 time = 0.04937 pico-seconds new lattice vectors (alat unit) : 1.023685471 -0.000001893 0.000005217 -0.000002277 1.248231588 -0.000000908 0.000008573 -0.000001240 1.689973572 new unit-cell volume = 2029.0298 (a.u.)^3 new positions in cryst coord C 0.637199976 0.447249382 0.624625444 C 0.862747752 0.552939466 0.124573111 C 0.362679525 0.947393780 0.875315599 C 0.137188819 0.053014339 0.375482495 N 0.861403594 0.585733543 0.625569240 N 0.638540678 0.414358172 0.125590830 N 0.138436924 0.085793588 0.874427381 N 0.361462166 0.914480256 0.374472510 O 0.012929422 0.571665620 0.517692314 O 0.883756115 0.711381587 0.731294777 O 0.487033138 0.428372220 0.017665270 O 0.616360372 0.288636065 0.231307319 O 0.986935469 0.071653627 0.982345805 O 0.116245760 0.211611463 0.768744785 O 0.512897946 0.928387723 0.482346962 O 0.383724402 0.788877766 0.268696356 H 0.577065632 0.423434839 0.742490219 H 0.490914809 0.529439907 0.560159676 H 0.687449682 0.303818046 0.566643378 H 0.922716435 0.576507300 0.242493711 H 0.009223130 0.470411360 0.060274290 H 0.812902072 0.696319872 0.066582989 H 0.422652660 0.923575744 0.757353160 H 0.509049113 0.029723409 0.939753763 H 0.312533129 0.804035596 0.933366317 H 0.077142748 0.076665984 0.257667596 H 0.990957884 0.970523641 0.439731661 H 0.186914494 0.196542242 0.433543762 new positions in cart coord (alat unit) C 0.652296694 0.558268827 1.055603411 C 0.883182148 0.690194720 0.210529265 C 0.371275108 1.182565071 1.479261262 C 0.140441299 0.066173448 0.634556161 N 0.881810373 0.731128704 1.057199446 N 0.653664948 0.517213595 0.212248138 N 0.141723169 0.107088920 1.477759809 N 0.370024695 1.141481994 0.632849701 O 0.013238798 0.713570418 0.874885878 O 0.904692944 0.887966388 1.235872812 O 0.498567924 0.534706793 0.029855991 O 0.630960484 0.360283201 0.390906209 O 1.010319759 0.089437235 1.660143533 O 0.119005205 0.264138939 1.299158785 O 0.525048196 1.158841313 0.815155451 O 0.392813602 0.984701087 0.454091027 H 0.590739105 0.528542729 1.254791474 H 0.502545954 0.660861992 0.946657128 H 0.703736417 0.379233279 0.957615645 H 0.944572174 0.719612576 0.409812253 H 0.009441030 0.587182227 0.101861579 H 0.832155025 0.869166838 0.112527101 H 0.432667777 1.152834679 1.279908192 H 0.521114170 0.037099570 1.588161652 H 0.319941794 1.003620880 1.577365309 H 0.078971945 0.095696438 0.435451761 H 1.014430748 1.211435844 0.743139175 H 0.191344922 0.245329343 0.732678297 Ekin = 0.00595167 Ryd T = 23.2 K Etot = -393.59700123 second order charge density extrapolation NEW K-POINTS 0.2442153 0.2002839 0.1479302 0.5000000 0.2442168 0.2002837 -0.1479324 0.5000000 0.2442145 -0.2002828 0.1479299 0.5000000 0.2442160 -0.2002830 -0.1479327 0.5000000 extrapolated charge 96.23964, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1211.51 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1213.18 secs total energy = -393.60026172 ryd estimated scf accuracy < 0.00196709 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.05E-06, avg # of iterations = 3.5 total cpu time spent up to now is 1215.64 secs total energy = -393.60285873 ryd estimated scf accuracy < 0.00628328 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.05E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1217.30 secs total energy = -393.60323443 ryd estimated scf accuracy < 0.00081647 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1218.52 secs total energy = -393.60312120 ryd estimated scf accuracy < 0.00044125 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.60E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1219.89 secs total energy = -393.60310618 ryd estimated scf accuracy < 0.00011178 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1221.75 secs total energy = -393.60312585 ryd estimated scf accuracy < 0.00000673 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.01E-09, avg # of iterations = 2.5 total cpu time spent up to now is 1223.60 secs total energy = -393.60312784 ryd estimated scf accuracy < 0.00000098 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1225.28 secs total energy = -393.60312734 ryd estimated scf accuracy < 0.00000130 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 3.8 total cpu time spent up to now is 1227.22 secs total energy = -393.60312754 ryd estimated scf accuracy < 0.00000015 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 3.8 total cpu time spent up to now is 1228.99 secs total energy = -393.60312755 ryd estimated scf accuracy < 0.00000004 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.01E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1230.80 secs total energy = -393.60312756 ryd estimated scf accuracy < 8.1E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.41E-12, avg # of iterations = 3.2 total cpu time spent up to now is 1232.55 secs total energy = -393.60312756 ryd estimated scf accuracy < 3.3E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.40E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1234.20 secs total energy = -393.60312756 ryd estimated scf accuracy < 8.6E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.95E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1236.25 secs total energy = -393.60312756 ryd estimated scf accuracy < 8.0E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.31E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1238.26 secs total energy = -393.60312756 ryd estimated scf accuracy < 4.1E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.32E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1240.03 secs total energy = -393.60312756 ryd estimated scf accuracy < 1.8E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.90E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1242.18 secs total energy = -393.60312756 ryd estimated scf accuracy < 1.2E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.30E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1244.02 secs End of self-consistent calculation ! total energy = -393.60312756 ryd estimated scf accuracy < 7.0E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00151230 0.00254438 0.00134985 atom 2 type 1 force = -0.00042316 -0.00464122 0.00186700 atom 3 type 1 force = -0.00092573 0.00301355 -0.00168440 atom 4 type 1 force = 0.00180026 -0.00296258 -0.00112748 atom 5 type 3 force = 0.00290958 -0.00147327 -0.00219817 atom 6 type 3 force = -0.00289584 0.00162884 -0.00289138 atom 7 type 3 force = -0.00287940 -0.00086015 0.00220618 atom 8 type 3 force = 0.00224069 0.00175729 0.00189286 atom 9 type 4 force = -0.00234574 0.00040331 0.00178419 atom 10 type 4 force = 0.00045635 -0.00126403 -0.00060004 atom 11 type 4 force = 0.00256060 -0.00062037 0.00245602 atom 12 type 4 force = -0.00061859 0.00169280 -0.00104958 atom 13 type 4 force = 0.00265645 0.00057504 -0.00252656 atom 14 type 4 force = -0.00074738 -0.00174175 0.00130838 atom 15 type 4 force = -0.00178370 -0.00038360 -0.00125910 atom 16 type 4 force = 0.00046284 0.00150502 0.00069068 atom 17 type 2 force = 0.00075738 0.00079794 -0.00078542 atom 18 type 2 force = 0.00006559 -0.00001327 0.00068166 atom 19 type 2 force = 0.00013928 0.00077412 0.00032824 atom 20 type 2 force = -0.00063712 -0.00045393 -0.00078719 atom 21 type 2 force = -0.00095647 0.00068605 0.00113974 atom 22 type 2 force = -0.00059520 -0.00014090 -0.00012457 atom 23 type 2 force = -0.00085452 0.00083188 0.00152550 atom 24 type 2 force = -0.00056609 -0.00038632 -0.00113796 atom 25 type 2 force = -0.00013952 0.00043317 -0.00022995 atom 26 type 2 force = 0.00052921 -0.00045368 -0.00007090 atom 27 type 2 force = -0.00016428 -0.00005870 -0.00034670 atom 28 type 2 force = 0.00044219 -0.00118960 -0.00041088 Total force = 0.013897 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.48 0.00000785 0.00000007 0.00000166 1.16 0.01 0.24 0.00000007 0.00001278 -0.00000022 0.01 1.88 -0.03 0.00000166 -0.00000022 0.00000949 0.24 -0.03 1.40 Entering Dynamics; it = 36 time = 0.05082 pico-seconds new lattice vectors (alat unit) : 1.023825628 -0.000001776 0.000008335 -0.000002137 1.249958407 -0.000001292 0.000013699 -0.000001764 1.691680178 new unit-cell volume = 2034.1671 (a.u.)^3 new positions in cryst coord C 0.637294264 0.447377296 0.624674977 C 0.862731482 0.552773820 0.124622147 C 0.362640490 0.947496222 0.875270854 C 0.137245754 0.052937113 0.375461784 N 0.861496023 0.585695038 0.625527585 N 0.638458968 0.414395651 0.125541657 N 0.138334131 0.085768300 0.874475008 N 0.361531178 0.914524844 0.374507541 O 0.012845613 0.571677360 0.517730454 O 0.883899772 0.711090607 0.731186952 O 0.487105843 0.428357866 0.017707210 O 0.616239965 0.288886053 0.231190431 O 0.987001570 0.071665332 0.982307906 O 0.116118786 0.211383959 0.768873026 O 0.512822479 0.928374516 0.482315057 O 0.383844233 0.789167732 0.268798538 H 0.577261450 0.423604469 0.742373232 H 0.490942277 0.529438134 0.560364752 H 0.687541083 0.304205244 0.566764099 H 0.922544494 0.576407557 0.242356571 H 0.009157353 0.470450013 0.060317807 H 0.812595157 0.696286616 0.066536614 H 0.422540615 0.923662149 0.757486015 H 0.508945961 0.029665227 0.939626195 H 0.312396818 0.804377536 0.933231013 H 0.077350864 0.076519488 0.257635523 H 0.990850979 0.970490806 0.439610043 H 0.187155835 0.196051975 0.433421723 new positions in cart coord (alat unit) C 0.652485801 0.559200778 1.056755010 C 0.883287128 0.690942531 0.210827293 C 0.371290592 1.184328679 1.480680153 C 0.140520750 0.066168283 0.635162333 N 0.882029025 0.732091803 1.058199040 N 0.653671489 0.517975972 0.212381120 N 0.141641825 0.107205019 1.479333079 N 0.370148062 1.143116714 0.633548816 O 0.013157538 0.714571986 0.875833714 O 0.904967736 0.888830822 1.236940923 O 0.498710773 0.535428619 0.029958443 O 0.630924819 0.361094048 0.391105032 O 1.010530805 0.089575198 1.661758948 O 0.118895469 0.264219594 1.300687951 O 0.525045419 1.160427769 0.815925897 O 0.392991559 0.986425685 0.454723339 H 0.591024330 0.529485632 1.255862346 H 0.502645830 0.661773786 0.947961351 H 0.703929295 0.380241681 0.958788930 H 0.944526785 0.720483406 0.409996753 H 0.009375354 0.588042827 0.102037907 H 0.831955171 0.870327748 0.112564544 H 0.432616313 1.154537181 1.281426406 H 0.521084727 0.037077738 1.589551213 H 0.319850934 1.005436262 1.578729971 H 0.079197163 0.095645586 0.435837453 H 1.014462574 1.213070605 0.743686601 H 0.191620458 0.245055718 0.733212243 Ekin = 0.00605397 Ryd T = 23.2 K Etot = -393.59707359 second order charge density extrapolation NEW K-POINTS 0.2441813 0.2000072 0.1477803 0.5000000 0.2441838 0.2000069 -0.1477838 0.5000000 0.2441807 -0.2000061 0.1477799 0.5000000 0.2441831 -0.2000064 -0.1477843 0.5000000 extrapolated charge 96.24137, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1249.48 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1251.14 secs total energy = -393.60036984 ryd estimated scf accuracy < 0.00201289 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.10E-06, avg # of iterations = 4.0 total cpu time spent up to now is 1253.72 secs total energy = -393.60302337 ryd estimated scf accuracy < 0.00637518 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.10E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1255.37 secs total energy = -393.60337853 ryd estimated scf accuracy < 0.00082829 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.63E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1256.60 secs total energy = -393.60327305 ryd estimated scf accuracy < 0.00039343 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1258.10 secs total energy = -393.60329247 ryd estimated scf accuracy < 0.00006635 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.91E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1259.58 secs total energy = -393.60329187 ryd estimated scf accuracy < 0.00001488 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1261.46 secs total energy = -393.60329575 ryd estimated scf accuracy < 0.00000038 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.98E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1264.03 secs total energy = -393.60329576 ryd estimated scf accuracy < 0.00000093 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.98E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1265.82 secs total energy = -393.60329572 ryd estimated scf accuracy < 0.00000025 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.62E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1267.47 secs total energy = -393.60329576 ryd estimated scf accuracy < 0.00000002 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.79E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1269.11 secs total energy = -393.60329576 ryd estimated scf accuracy < 0.00000001 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.47E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1270.57 secs total energy = -393.60329576 ryd estimated scf accuracy < 9.1E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.44E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1271.79 secs total energy = -393.60329575 ryd estimated scf accuracy < 3.6E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.75E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1273.60 secs total energy = -393.60329576 ryd estimated scf accuracy < 7.2E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.47E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1275.82 secs total energy = -393.60329576 ryd estimated scf accuracy < 1.1E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.47E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1277.51 secs End of self-consistent calculation ! total energy = -393.60329576 ryd estimated scf accuracy < 5.1E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00171308 0.00303707 0.00092567 atom 2 type 1 force = -0.00200328 -0.00169501 -0.00085219 atom 3 type 1 force = -0.00173357 0.00328123 -0.00121347 atom 4 type 1 force = 0.00101910 -0.00471043 -0.00228505 atom 5 type 3 force = 0.00224332 -0.00164510 -0.00167216 atom 6 type 3 force = -0.00221527 0.00151592 -0.00215367 atom 7 type 3 force = -0.00201170 -0.00098947 0.00144541 atom 8 type 3 force = 0.00171985 0.00180648 0.00161739 atom 9 type 4 force = -0.00184881 0.00036958 0.00123712 atom 10 type 4 force = 0.00051032 -0.00110247 -0.00042100 atom 11 type 4 force = 0.00215391 -0.00056197 0.00197088 atom 12 type 4 force = -0.00065729 0.00177669 -0.00107011 atom 13 type 4 force = 0.00221141 0.00053299 -0.00203199 atom 14 type 4 force = -0.00076907 -0.00178799 0.00133283 atom 15 type 4 force = -0.00153803 -0.00036900 -0.00101808 atom 16 type 4 force = 0.00050305 0.00147761 0.00063374 atom 17 type 2 force = 0.00064068 0.00067857 -0.00006688 atom 18 type 2 force = -0.00000730 0.00005757 0.00049407 atom 19 type 2 force = 0.00019819 0.00032691 0.00006106 atom 20 type 2 force = -0.00036839 -0.00042564 0.00003568 atom 21 type 2 force = -0.00087809 0.00066743 0.00115145 atom 22 type 2 force = 0.00043789 -0.00312167 0.00154809 atom 23 type 2 force = -0.00073511 0.00084457 0.00082237 atom 24 type 2 force = -0.00022904 -0.00018224 -0.00087611 atom 25 type 2 force = -0.00014861 0.00015035 -0.00003423 atom 26 type 2 force = 0.00076707 -0.00048618 0.00096149 atom 27 type 2 force = 0.00049364 0.00044935 -0.00077834 atom 28 type 2 force = 0.00053205 0.00010484 0.00023603 Total force = 0.012909 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.43 0.00000718 0.00000105 0.00000127 1.06 0.16 0.19 0.00000105 0.00001106 0.00000240 0.16 1.63 0.35 0.00000127 0.00000240 0.00001095 0.19 0.35 1.61 Entering Dynamics; it = 37 time = 0.05227 pico-seconds new lattice vectors (alat unit) : 1.023973849 -0.000000809 0.000012406 -0.000000973 1.251695632 0.000000380 0.000020387 0.000000519 1.693394219 new unit-cell volume = 2039.3534 (a.u.)^3 new positions in cryst coord C 0.637403185 0.447532979 0.624709413 C 0.862634704 0.552714331 0.124594959 C 0.362560255 0.947617571 0.875238253 C 0.137273433 0.052826992 0.375421908 N 0.861597173 0.585634321 0.625482488 N 0.638363416 0.414448913 0.125486082 N 0.138220266 0.085722429 0.874523689 N 0.361603852 0.914587208 0.374548652 O 0.012747144 0.571693265 0.517769569 O 0.884089880 0.710800026 0.731104407 O 0.487193356 0.428339384 0.017755065 O 0.616113694 0.289145936 0.231072499 O 0.987082312 0.071681132 0.982263499 O 0.115986331 0.211147956 0.769005557 O 0.512736235 0.928357851 0.482281104 O 0.383981274 0.789464755 0.268894788 H 0.577529198 0.423834618 0.742364357 H 0.490935245 0.529476266 0.560595197 H 0.687814834 0.304552508 0.566808830 H 0.922388306 0.576257175 0.242375482 H 0.009012947 0.470540128 0.060433310 H 0.812643144 0.696065322 0.066619713 H 0.422332162 0.923859482 0.757620558 H 0.508867928 0.029614150 0.939436314 H 0.312081067 0.804614814 0.933194930 H 0.077506516 0.076441135 0.257761068 H 0.990943100 0.970558373 0.439528628 H 0.187210311 0.196079259 0.433442592 new positions in cart coord (alat unit) C 0.652696493 0.560174883 1.057887386 C 0.883317381 0.691829481 0.210999294 C 0.371269142 1.186128935 1.482128256 C 0.140572008 0.066123399 0.635739012 N 0.882265155 0.733035549 1.059199340 N 0.653669599 0.518763443 0.212505482 N 0.141551684 0.107298733 1.480915108 N 0.370279634 1.144784716 0.634263356 O 0.013062742 0.715586221 0.876788370 O 0.905299130 0.889704952 1.238059214 O 0.498873201 0.536150151 0.030072532 O 0.630888740 0.361922326 0.391304588 O 1.010766430 0.089722672 1.663371604 O 0.118782442 0.264293279 1.302231085 O 0.525037425 1.162021303 0.816698747 O 0.393191497 0.988169415 0.455349942 H 0.591389518 0.530511859 1.257122836 H 0.502715766 0.662743023 0.949314958 H 0.704315663 0.381206782 0.959839444 H 0.944505884 0.721297968 0.410448903 H 0.009229796 0.588973047 0.102337709 H 0.832126008 0.871261301 0.112823782 H 0.432471636 1.156390929 1.282955863 H 0.521086574 0.037067978 1.590842348 H 0.319581093 1.007133080 1.580271077 H 0.079369826 0.095681106 0.436492093 H 1.014707836 1.214843102 0.744307899 H 0.191707109 0.245431626 0.733991577 Ekin = 0.00616225 Ryd T = 23.2 K Etot = -393.59713351 second order charge density extrapolation NEW K-POINTS 0.2441452 0.1997292 0.1476295 0.5000000 0.2441488 0.1997293 -0.1476355 0.5000000 0.2441449 -0.1997289 0.1476296 0.5000000 0.2441485 -0.1997288 -0.1476354 0.5000000 extrapolated charge 96.24297, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1283.04 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1284.72 secs total energy = -393.60047354 ryd estimated scf accuracy < 0.00206400 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 3.2 total cpu time spent up to now is 1287.13 secs total energy = -393.60318096 ryd estimated scf accuracy < 0.00647297 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1288.79 secs total energy = -393.60352583 ryd estimated scf accuracy < 0.00083789 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.73E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1290.01 secs total energy = -393.60343786 ryd estimated scf accuracy < 0.00036130 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1291.51 secs total energy = -393.60346550 ryd estimated scf accuracy < 0.00006234 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.49E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1292.86 secs total energy = -393.60345449 ryd estimated scf accuracy < 0.00003200 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.33E-08, avg # of iterations = 2.5 total cpu time spent up to now is 1294.58 secs total energy = -393.60345916 ryd estimated scf accuracy < 0.00000165 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1296.81 secs total energy = -393.60346001 ryd estimated scf accuracy < 0.00000141 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1298.17 secs total energy = -393.60345997 ryd estimated scf accuracy < 0.00000039 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.04E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1299.72 secs total energy = -393.60346000 ryd estimated scf accuracy < 0.00000007 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.36E-11, avg # of iterations = 1.8 total cpu time spent up to now is 1301.05 secs total energy = -393.60345999 ryd estimated scf accuracy < 0.00000003 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.01E-11, avg # of iterations = 2.5 total cpu time spent up to now is 1302.49 secs total energy = -393.60345999 ryd estimated scf accuracy < 9.9E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1303.82 secs total energy = -393.60345999 ryd estimated scf accuracy < 4.3E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.45E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1305.64 secs total energy = -393.60345999 ryd estimated scf accuracy < 5.4E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.62E-13, avg # of iterations = 3.0 total cpu time spent up to now is 1307.23 secs total energy = -393.60345999 ryd estimated scf accuracy < 8.3E-11 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.63E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1309.48 secs total energy = -393.60345999 ryd estimated scf accuracy < 1.2E-10 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.63E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1311.18 secs total energy = -393.60345999 ryd estimated scf accuracy < 1.5E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.58E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1312.94 secs End of self-consistent calculation ! total energy = -393.60345999 ryd estimated scf accuracy < 3.3E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00192317 0.00252678 0.00119369 atom 2 type 1 force = -0.00197399 -0.00167445 0.00129291 atom 3 type 1 force = -0.00296066 0.00221488 -0.00019209 atom 4 type 1 force = 0.00229324 -0.00221309 -0.00031288 atom 5 type 3 force = 0.00160062 -0.00110832 -0.00061303 atom 6 type 3 force = -0.00141563 0.00156585 -0.00129716 atom 7 type 3 force = -0.00107060 -0.00080926 0.00061966 atom 8 type 3 force = 0.00125118 0.00188325 0.00106278 atom 9 type 4 force = -0.00116210 0.00029833 0.00053175 atom 10 type 4 force = 0.00044929 -0.00141027 -0.00071560 atom 11 type 4 force = 0.00137122 -0.00050972 0.00113498 atom 12 type 4 force = -0.00053365 0.00203917 -0.00122864 atom 13 type 4 force = 0.00149978 0.00042692 -0.00128461 atom 14 type 4 force = -0.00078261 -0.00185275 0.00129191 atom 15 type 4 force = -0.00123866 -0.00032886 -0.00064697 atom 16 type 4 force = 0.00043803 0.00166528 0.00072949 atom 17 type 2 force = 0.00078245 0.00056187 -0.00049541 atom 18 type 2 force = -0.00000491 0.00006236 0.00029969 atom 19 type 2 force = -0.00020196 0.00073805 0.00035432 atom 20 type 2 force = -0.00077210 -0.00057668 -0.00146672 atom 21 type 2 force = -0.00037701 0.00032500 0.00079856 atom 22 type 2 force = 0.00020849 -0.00297235 0.00143174 atom 23 type 2 force = -0.00057410 0.00061398 0.00003798 atom 24 type 2 force = 0.00013781 0.00006507 -0.00041602 atom 25 type 2 force = 0.00039712 0.00115660 -0.00064104 atom 26 type 2 force = 0.00058143 -0.00048666 0.00034461 atom 27 type 2 force = 0.00024522 0.00029226 -0.00066386 atom 28 type 2 force = -0.00011107 -0.00249324 -0.00115004 Total force = 0.010966 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.26 0.00000829 0.00000029 0.00000097 1.22 0.04 0.14 0.00000029 0.00000661 0.00000142 0.04 0.97 0.21 0.00000097 0.00000142 0.00001077 0.14 0.21 1.58 Entering Dynamics; it = 38 time = 0.05372 pico-seconds new lattice vectors (alat unit) : 1.024131423 0.000000418 0.000017211 0.000000503 1.253439259 0.000003039 0.000028285 0.000004151 1.695115573 new unit-cell volume = 2044.5847 (a.u.)^3 new positions in cryst coord C 0.637547775 0.447683645 0.624763221 C 0.862559692 0.552662961 0.124626789 C 0.362409882 0.947705260 0.875233676 C 0.137380513 0.052748475 0.375415331 N 0.861720983 0.585566078 0.625455367 N 0.638270682 0.414532468 0.125435760 N 0.138105048 0.085652435 0.874562425 N 0.361674561 0.914673724 0.374584232 O 0.012634984 0.571716269 0.517799197 O 0.884216173 0.710506784 0.730987946 O 0.487291145 0.428309987 0.017802851 O 0.616020167 0.289421245 0.230947466 O 0.987174392 0.071702237 0.982216725 O 0.115848312 0.210897756 0.769136546 O 0.512637974 0.928337037 0.482251029 O 0.384089832 0.789774011 0.268997876 H 0.577855399 0.424020529 0.742236101 H 0.490928420 0.529545760 0.560838769 H 0.687709132 0.304848086 0.566915973 H 0.922271920 0.576188741 0.242234436 H 0.008876373 0.470636559 0.060614287 H 0.812679293 0.695603463 0.066783873 H 0.422050707 0.924102023 0.757622745 H 0.508970958 0.029655901 0.939267070 H 0.312174603 0.804827812 0.933106720 H 0.077739997 0.076280127 0.257838577 H 0.991021409 0.970635852 0.439395459 H 0.187192847 0.195916120 0.433385129 new positions in cart coord (alat unit) C 0.652950607 0.561147116 1.059058199 C 0.883378288 0.692730331 0.211273336 C 0.371180581 1.187894763 1.483631353 C 0.140706346 0.066118625 0.636374898 N 0.882533522 0.733974468 1.060235745 N 0.653676819 0.519592057 0.212640355 N 0.141462500 0.107363813 1.482487024 N 0.370413338 1.146489661 0.634972569 O 0.012954818 0.716613772 0.877731438 O 0.905574602 0.890580501 1.239126429 O 0.499050893 0.536860831 0.030187579 O 0.630892289 0.362773167 0.391494129 O 1.011024134 0.089878889 1.664988076 O 0.118665758 0.264350768 1.303777973 O 0.525022766 1.163616304 0.817482875 O 0.393366472 0.989935028 0.455991499 H 0.591821080 0.531487300 1.258187207 H 0.502791352 0.663755978 0.950696591 H 0.704320721 0.382111199 0.961000858 H 0.944534796 0.722218979 0.410632990 H 0.009092524 0.589914595 0.102749805 H 0.832292640 0.871897306 0.113222484 H 0.432257286 1.158309077 1.284268187 H 0.521279734 0.037175982 1.592175089 H 0.319734618 1.008806781 1.581731552 H 0.079623305 0.095613609 0.437067758 H 1.014949083 1.216635321 0.744846092 H 0.191722433 0.245570834 0.734641699 Ekin = 0.00625216 Ryd T = 23.2 K Etot = -393.59720783 second order charge density extrapolation NEW K-POINTS 0.2441067 0.1994508 0.1474780 0.5000000 0.2441117 0.1994515 -0.1474871 0.5000000 0.2441069 -0.1994517 0.1474790 0.5000000 0.2441119 -0.1994510 -0.1474862 0.5000000 extrapolated charge 96.24420, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1318.45 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1320.13 secs total energy = -393.60061296 ryd estimated scf accuracy < 0.00207164 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.16E-06, avg # of iterations = 4.0 total cpu time spent up to now is 1322.73 secs total energy = -393.60334102 ryd estimated scf accuracy < 0.00666246 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.16E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1324.41 secs total energy = -393.60377715 ryd estimated scf accuracy < 0.00086111 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.97E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1325.65 secs total energy = -393.60367266 ryd estimated scf accuracy < 0.00054247 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.65E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1326.90 secs total energy = -393.60356933 ryd estimated scf accuracy < 0.00023866 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1328.86 secs total energy = -393.60363018 ryd estimated scf accuracy < 0.00000446 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.65E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1330.65 secs total energy = -393.60363037 ryd estimated scf accuracy < 0.00000517 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.65E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1331.90 secs total energy = -393.60362933 ryd estimated scf accuracy < 0.00000253 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.63E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1333.57 secs total energy = -393.60362962 ryd estimated scf accuracy < 0.00000019 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.93E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1335.49 secs total energy = -393.60362965 ryd estimated scf accuracy < 0.00000005 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.18E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1337.62 secs total energy = -393.60362966 ryd estimated scf accuracy < 0.00000003 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.80E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1339.17 secs total energy = -393.60362966 ryd estimated scf accuracy < 7.7E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.00E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1340.93 secs total energy = -393.60362966 ryd estimated scf accuracy < 3.1E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.19E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1342.89 secs total energy = -393.60362966 ryd estimated scf accuracy < 9.8E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.02E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1344.78 secs total energy = -393.60362966 ryd estimated scf accuracy < 5.2E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.39E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1346.50 secs total energy = -393.60362966 ryd estimated scf accuracy < 6.2E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.50E-14, avg # of iterations = 3.0 total cpu time spent up to now is 1348.36 secs End of self-consistent calculation ! total energy = -393.60362966 ryd estimated scf accuracy < 6.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00175691 0.00264134 0.00028452 atom 2 type 1 force = -0.00227350 -0.00317783 0.00190181 atom 3 type 1 force = -0.00184175 0.00276514 -0.00086992 atom 4 type 1 force = 0.00248803 -0.00161600 -0.00039424 atom 5 type 3 force = 0.00079119 -0.00123815 -0.00031676 atom 6 type 3 force = -0.00050803 0.00140305 -0.00022647 atom 7 type 3 force = -0.00028775 -0.00074585 0.00011784 atom 8 type 3 force = 0.00090563 0.00184246 0.00077628 atom 9 type 4 force = -0.00043631 0.00022493 -0.00010404 atom 10 type 4 force = 0.00057922 -0.00123601 -0.00040243 atom 11 type 4 force = 0.00069333 -0.00030411 0.00030846 atom 12 type 4 force = -0.00051449 0.00221115 -0.00126579 atom 13 type 4 force = 0.00066697 0.00029782 -0.00044271 atom 14 type 4 force = -0.00068702 -0.00198981 0.00121666 atom 15 type 4 force = -0.00083726 -0.00027486 -0.00027337 atom 16 type 4 force = 0.00039657 0.00183400 0.00074642 atom 17 type 2 force = 0.00051407 0.00040239 0.00052443 atom 18 type 2 force = 0.00024070 -0.00001085 0.00031713 atom 19 type 2 force = -0.00007913 0.00079720 0.00026042 atom 20 type 2 force = -0.00072040 -0.00055430 -0.00082899 atom 21 type 2 force = 0.00017001 -0.00008357 0.00035317 atom 22 type 2 force = -0.00033710 -0.00121604 0.00045244 atom 23 type 2 force = -0.00075809 0.00055617 0.00078273 atom 24 type 2 force = -0.00065456 -0.00037605 -0.00080775 atom 25 type 2 force = 0.00024139 0.00123267 -0.00060196 atom 26 type 2 force = 0.00056012 -0.00042715 0.00042044 atom 27 type 2 force = 0.00007054 0.00012447 -0.00049251 atom 28 type 2 force = -0.00013929 -0.00308222 -0.00143582 Total force = 0.010163 Total SCF correction = 0.000007 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.43 0.00000933 -0.00000055 -0.00000012 1.37 -0.08 -0.02 -0.00000055 0.00000640 0.00000028 -0.08 0.94 0.04 -0.00000012 0.00000028 0.00001350 -0.02 0.04 1.99 Entering Dynamics; it = 39 time = 0.05518 pico-seconds new lattice vectors (alat unit) : 1.024299523 -0.000000397 0.000016633 -0.000000477 1.255189149 0.000005886 0.000027335 0.000008040 1.696846098 new unit-cell volume = 2049.8657 (a.u.)^3 new positions in cryst coord C 0.637696667 0.447862964 0.624775919 C 0.862484810 0.552576785 0.124664670 C 0.362304975 0.947835000 0.875202725 C 0.137520147 0.052676642 0.375401986 N 0.861802769 0.585462396 0.625436260 N 0.638220387 0.414645664 0.125424089 N 0.138056405 0.085550622 0.874572589 N 0.361738975 0.914779217 0.374616942 O 0.012547539 0.571751664 0.517783930 O 0.884407962 0.710214063 0.730919830 O 0.487403717 0.428271506 0.017830346 O 0.615932040 0.289712076 0.230822379 O 0.987274576 0.071737743 0.982178847 O 0.115725245 0.210624070 0.769261704 O 0.512530991 0.928309360 0.482231269 O 0.384183152 0.790098452 0.269097379 H 0.578003513 0.424114436 0.742341118 H 0.491145200 0.529535154 0.561003683 H 0.687664838 0.305226233 0.567006077 H 0.922043283 0.576045466 0.242082264 H 0.008978801 0.470592104 0.060724739 H 0.812478288 0.695069547 0.066927735 H 0.421786543 0.924255378 0.757793128 H 0.508828551 0.029589045 0.939167480 H 0.312249570 0.805150311 0.932990877 H 0.078019250 0.076109018 0.257965401 H 0.991059962 0.970692089 0.439223763 H 0.187170136 0.195506956 0.433243955 new positions in cart coord (alat unit) C 0.653209257 0.562157503 1.060161824 C 0.883445924 0.693589044 0.211554357 C 0.371132285 1.189719101 1.485095934 C 0.140872057 0.066122113 0.637001992 N 0.882760982 0.734870734 1.061286858 N 0.653732069 0.520459493 0.212838432 N 0.141434976 0.107389190 1.484017885 N 0.370538863 1.148223816 0.635678697 O 0.012866319 0.717660643 0.878603216 O 0.905918295 0.891458511 1.240277352 O 0.499247678 0.537561697 0.030265981 O 0.630905067 0.363645066 0.391682004 O 1.011291692 0.090051941 1.666623187 O 0.118558241 0.264379186 1.305321886 O 0.524997989 1.165207510 0.818286236 O 0.393525599 0.991725015 0.456627879 H 0.592068813 0.532349577 1.259650740 H 0.503094877 0.664671096 0.951948197 H 0.704390120 0.383120942 0.962135284 H 0.944454838 0.723047599 0.410795072 H 0.009198417 0.590682588 0.103043455 H 0.832222621 0.872443970 0.113583671 H 0.432056029 1.160121247 1.285870768 H 0.521218501 0.037147197 1.593631312 H 0.319862205 1.010623312 1.583151862 H 0.079922096 0.095533257 0.437729330 H 1.015153789 1.218405315 0.745317328 H 0.191730031 0.245401619 0.735152579 Ekin = 0.00636641 Ryd T = 23.2 K Etot = -393.59726325 second order charge density extrapolation NEW K-POINTS 0.2440669 0.1991726 0.1473273 0.5000000 0.2440717 0.1991740 -0.1473370 0.5000000 0.2440668 -0.1991738 0.1473292 0.5000000 0.2440715 -0.1991724 -0.1473351 0.5000000 extrapolated charge 96.24598, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1354.66 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1356.38 secs total energy = -393.60071792 ryd estimated scf accuracy < 0.00211864 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.21E-06, avg # of iterations = 3.8 total cpu time spent up to now is 1359.10 secs total energy = -393.60350354 ryd estimated scf accuracy < 0.00678599 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.21E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1360.81 secs total energy = -393.60393266 ryd estimated scf accuracy < 0.00087689 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.13E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1362.04 secs total energy = -393.60381162 ryd estimated scf accuracy < 0.00051753 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.39E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1363.29 secs total energy = -393.60374529 ryd estimated scf accuracy < 0.00017764 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.85E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1365.26 secs total energy = -393.60379919 ryd estimated scf accuracy < 0.00000475 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1366.84 secs total energy = -393.60379882 ryd estimated scf accuracy < 0.00000439 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.57E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1368.08 secs total energy = -393.60379828 ryd estimated scf accuracy < 0.00000225 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.35E-09, avg # of iterations = 2.5 total cpu time spent up to now is 1369.55 secs total energy = -393.60379823 ryd estimated scf accuracy < 0.00000070 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.28E-10, avg # of iterations = 2.2 total cpu time spent up to now is 1371.04 secs total energy = -393.60379825 ryd estimated scf accuracy < 0.00000012 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1372.89 secs total energy = -393.60379827 ryd estimated scf accuracy < 0.00000004 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.78E-11, avg # of iterations = 3.8 total cpu time spent up to now is 1374.63 secs total energy = -393.60379827 ryd estimated scf accuracy < 6.4E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.68E-12, avg # of iterations = 3.2 total cpu time spent up to now is 1376.49 secs total energy = -393.60379827 ryd estimated scf accuracy < 3.5E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.67E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1378.39 secs total energy = -393.60379827 ryd estimated scf accuracy < 1.5E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.54E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1380.12 secs total energy = -393.60379827 ryd estimated scf accuracy < 4.3E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.50E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1382.01 secs total energy = -393.60379827 ryd estimated scf accuracy < 5.3E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.55E-14, avg # of iterations = 3.0 total cpu time spent up to now is 1383.98 secs total energy = -393.60379827 ryd estimated scf accuracy < 2.0E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.12E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1385.77 secs End of self-consistent calculation ! total energy = -393.60379827 ryd estimated scf accuracy < 6.1E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00136848 0.00186791 0.00319926 atom 2 type 1 force = -0.00162124 -0.00527946 0.00113917 atom 3 type 1 force = -0.00213692 0.00280392 -0.00021743 atom 4 type 1 force = 0.00207767 -0.00296437 -0.00076061 atom 5 type 3 force = 0.00130420 -0.00036339 -0.00009032 atom 6 type 3 force = -0.00027746 0.00091362 -0.00026272 atom 7 type 3 force = -0.00044555 -0.00038357 0.00026589 atom 8 type 3 force = 0.00071393 0.00156754 0.00054608 atom 9 type 4 force = -0.00063204 0.00015099 0.00025846 atom 10 type 4 force = 0.00043613 -0.00193724 -0.00099935 atom 11 type 4 force = 0.00054900 -0.00006021 0.00016351 atom 12 type 4 force = -0.00052541 0.00226166 -0.00098500 atom 13 type 4 force = 0.00054315 0.00006537 -0.00024140 atom 14 type 4 force = -0.00053647 -0.00211599 0.00095712 atom 15 type 4 force = -0.00053350 -0.00018312 -0.00002229 atom 16 type 4 force = 0.00039888 0.00203212 0.00078602 atom 17 type 2 force = 0.00117037 0.00079676 -0.00173011 atom 18 type 2 force = -0.00048716 0.00054264 -0.00012473 atom 19 type 2 force = 0.00014510 0.00043223 0.00005018 atom 20 type 2 force = -0.00038772 -0.00034716 0.00018617 atom 21 type 2 force = -0.00070517 0.00048757 0.00087503 atom 22 type 2 force = -0.00051723 0.00039576 -0.00040565 atom 23 type 2 force = -0.00033673 0.00043984 -0.00031927 atom 24 type 2 force = -0.00035155 -0.00008005 -0.00066167 atom 25 type 2 force = -0.00002222 0.00090469 -0.00038672 atom 26 type 2 force = 0.00038214 -0.00026762 -0.00014060 atom 27 type 2 force = 0.00011780 0.00006862 -0.00041330 atom 28 type 2 force = 0.00030954 -0.00174906 -0.00066571 Total force = 0.010843 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.59 0.00000966 -0.00000019 0.00000195 1.42 -0.03 0.29 -0.00000019 0.00000883 -0.00000065 -0.03 1.30 -0.10 0.00000195 -0.00000065 0.00001384 0.29 -0.10 2.04 Entering Dynamics; it = 40 time = 0.05663 pico-seconds new lattice vectors (alat unit) : 1.024478534 -0.000000582 0.000018116 -0.000000700 1.256947605 0.000003847 0.000029772 0.000005255 1.698585999 new unit-cell volume = 2055.2014 (a.u.)^3 new positions in cryst coord C 0.637765651 0.447936643 0.624876665 C 0.862434593 0.552439457 0.124685437 C 0.362169308 0.947977169 0.875195451 C 0.137622703 0.052556081 0.375379016 N 0.861919822 0.585440444 0.625432043 N 0.638175337 0.414760450 0.125398487 N 0.137973392 0.085500144 0.874602137 N 0.361806328 0.914896413 0.374647177 O 0.012473738 0.571764150 0.517803065 O 0.884493021 0.709923893 0.730803296 O 0.487525996 0.428264599 0.017850442 O 0.615835913 0.290028166 0.230720505 O 0.987388223 0.071745396 0.982150821 O 0.115624384 0.210318752 0.769363720 O 0.512420177 0.928280659 0.482229988 O 0.384271061 0.790435544 0.269195834 H 0.578100725 0.424167545 0.742241524 H 0.491109519 0.529564154 0.560995523 H 0.687826669 0.305593031 0.567034856 H 0.921882996 0.575928862 0.242141790 H 0.008877550 0.470648931 0.060794682 H 0.812450153 0.695107504 0.066907216 H 0.421698164 0.924354289 0.757726546 H 0.508693918 0.029567899 0.939011060 H 0.312232820 0.805549356 0.932865103 H 0.078266756 0.075971100 0.257902342 H 0.991152453 0.970733689 0.439033076 H 0.187300602 0.194962673 0.433093107 new positions in cart coord (alat unit) C 0.653395509 0.563035803 1.061420032 C 0.883549053 0.694387606 0.211806688 C 0.371060075 1.191562021 1.486604947 C 0.141002644 0.066062132 0.637616237 N 0.883036566 0.735870749 1.062367979 N 0.653800377 0.521332441 0.213013272 N 0.141376758 0.107473717 1.485589772 N 0.370673329 1.149978613 0.636380524 O 0.012794092 0.718680293 0.879535462 O 0.906165374 0.892340463 1.241351001 O 0.499460149 0.538305972 0.030330991 O 0.630917339 0.364551063 0.391910893 O 1.011587230 0.090184790 1.668285798 O 0.118477458 0.264363627 1.306833346 O 0.524977179 1.166802387 0.819121961 O 0.393684914 0.993537255 0.457262278 H 0.592273584 0.533159944 1.260773166 H 0.503147492 0.665637057 0.952910075 H 0.704680325 0.384117007 0.963171103 H 0.944456146 0.723913140 0.411317571 H 0.009096340 0.591581361 0.103266966 H 0.832339247 0.873713591 0.113665053 H 0.432042629 1.161868646 1.287074898 H 0.521173935 0.037169939 1.595000369 H 0.319903031 1.012538054 1.584560359 H 0.080190237 0.095493003 0.438071017 H 1.015426803 1.220163115 0.745757127 H 0.191898204 0.245060032 0.735650030 Ekin = 0.00647025 Ryd T = 23.2 K Etot = -393.59732802 second order charge density extrapolation NEW K-POINTS 0.2440241 0.1988942 0.1471764 0.5000000 0.2440293 0.1988951 -0.1471861 0.5000000 0.2440239 -0.1988948 0.1471776 0.5000000 0.2440291 -0.1988939 -0.1471849 0.5000000 extrapolated charge 96.24799, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1391.47 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1393.20 secs total energy = -393.60080829 ryd estimated scf accuracy < 0.00218441 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.28E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1395.56 secs total energy = -393.60365819 ryd estimated scf accuracy < 0.00676141 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.28E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1397.24 secs total energy = -393.60398926 ryd estimated scf accuracy < 0.00087290 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.09E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1398.49 secs total energy = -393.60391472 ryd estimated scf accuracy < 0.00031682 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.30E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1400.29 secs total energy = -393.60396082 ryd estimated scf accuracy < 0.00003788 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.95E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1401.53 secs total energy = -393.60394914 ryd estimated scf accuracy < 0.00003399 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.54E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1402.95 secs total energy = -393.60394777 ryd estimated scf accuracy < 0.00000617 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.43E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1404.96 secs total energy = -393.60395040 ryd estimated scf accuracy < 0.00000149 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1406.30 secs total energy = -393.60395014 ryd estimated scf accuracy < 0.00000085 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.86E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1407.78 secs total energy = -393.60395017 ryd estimated scf accuracy < 0.00000017 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.81E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1409.14 secs total energy = -393.60395016 ryd estimated scf accuracy < 0.00000006 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.32E-11, avg # of iterations = 2.2 total cpu time spent up to now is 1410.78 secs total energy = -393.60395017 ryd estimated scf accuracy < 0.00000001 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.13E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1412.13 secs total energy = -393.60395016 ryd estimated scf accuracy < 5.1E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.28E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1413.96 secs total energy = -393.60395016 ryd estimated scf accuracy < 1.4E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.42E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1415.84 secs total energy = -393.60395016 ryd estimated scf accuracy < 2.0E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.09E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1418.07 secs total energy = -393.60395016 ryd estimated scf accuracy < 2.4E-10 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.09E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1419.98 secs total energy = -393.60395016 ryd estimated scf accuracy < 2.2E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.25E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1421.78 secs End of self-consistent calculation ! total energy = -393.60395016 ryd estimated scf accuracy < 5.1E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00088921 0.00289032 0.00080782 atom 2 type 1 force = -0.00216129 -0.00214958 0.00132417 atom 3 type 1 force = -0.00148434 0.00288103 -0.00285090 atom 4 type 1 force = 0.00176808 -0.00386602 -0.00321662 atom 5 type 3 force = 0.00040584 -0.00136919 -0.00052533 atom 6 type 3 force = -0.00017791 0.00059005 -0.00012815 atom 7 type 3 force = 0.00013038 -0.00059491 -0.00001133 atom 8 type 3 force = 0.00053202 0.00101560 0.00036040 atom 9 type 4 force = -0.00057283 0.00024831 0.00035542 atom 10 type 4 force = 0.00077398 -0.00130062 -0.00033653 atom 11 type 4 force = 0.00036932 0.00002050 0.00004500 atom 12 type 4 force = -0.00051765 0.00253993 -0.00104931 atom 13 type 4 force = 0.00002427 0.00011277 0.00014151 atom 14 type 4 force = -0.00068916 -0.00195915 0.00078943 atom 15 type 4 force = -0.00039660 -0.00006319 -0.00000378 atom 16 type 4 force = 0.00053612 0.00220870 0.00083765 atom 17 type 2 force = 0.00100800 0.00075733 -0.00098249 atom 18 type 2 force = 0.00074406 -0.00028755 0.00094383 atom 19 type 2 force = 0.00004308 0.00045511 0.00026892 atom 20 type 2 force = -0.00070964 -0.00058396 -0.00132054 atom 21 type 2 force = -0.00043998 0.00028635 0.00080499 atom 22 type 2 force = 0.00015595 -0.00227853 0.00105993 atom 23 type 2 force = -0.00098001 0.00077879 0.00162676 atom 24 type 2 force = 0.00001668 0.00021269 -0.00037497 atom 25 type 2 force = -0.00030859 0.00013722 0.00007928 atom 26 type 2 force = 0.00072281 -0.00040290 0.00126327 atom 27 type 2 force = -0.00028755 -0.00024398 -0.00011593 atom 28 type 2 force = 0.00060576 -0.00003511 0.00020748 Total force = 0.010765 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.32 0.00000891 0.00000145 0.00000079 1.31 0.21 0.12 0.00000145 0.00000853 0.00000158 0.21 1.25 0.23 0.00000079 0.00000158 0.00000946 0.12 0.23 1.39 Entering Dynamics; it = 41 time = 0.05808 pico-seconds new lattice vectors (alat unit) : 1.024667596 -0.000000419 0.000020194 -0.000000504 1.258714368 0.000004966 0.000033186 0.000006783 1.700332351 new unit-cell volume = 2060.5864 (a.u.)^3 new positions in cryst coord C 0.637813734 0.448065871 0.624900021 C 0.862313214 0.552347888 0.124729896 C 0.362099924 0.948086433 0.875111662 C 0.137690579 0.052434815 0.375302135 N 0.861936598 0.585390111 0.625417662 N 0.638127090 0.414879808 0.125379385 N 0.137983874 0.085466107 0.874600806 N 0.361886771 0.915014885 0.374678832 O 0.012405998 0.571787675 0.517827901 O 0.884703718 0.709671088 0.730758924 O 0.487651414 0.428271535 0.017857427 O 0.615747811 0.290359495 0.230617472 O 0.987387744 0.071745720 0.982151346 O 0.115479521 0.210010637 0.769457165 O 0.512304346 0.928269369 0.482229457 O 0.384382280 0.790779804 0.269294612 H 0.578324853 0.424305422 0.742116209 H 0.491165897 0.529541639 0.561033847 H 0.687863512 0.305919813 0.567183490 H 0.921800986 0.575874600 0.242040604 H 0.008761741 0.470709441 0.060926168 H 0.812469602 0.694970617 0.066956492 H 0.421607280 0.924410605 0.757826325 H 0.508709960 0.029673255 0.938883936 H 0.312073793 0.805589152 0.932894958 H 0.078368055 0.075926309 0.258017371 H 0.991131260 0.970719418 0.439032669 H 0.187409040 0.194983365 0.433123656 new positions in cart coord (alat unit) C 0.653567578 0.563990920 1.062552826 C 0.883588269 0.695248707 0.212102433 C 0.371060622 1.193375799 1.487992690 C 0.141099503 0.066002942 0.638141402 N 0.883218962 0.736842825 1.063438195 N 0.653872103 0.522215759 0.213201571 N 0.141416587 0.107583291 1.487115256 N 0.370825621 1.151744773 0.637090391 O 0.012728921 0.719720868 0.880482622 O 0.906551126 0.893277781 1.242554430 O 0.499680979 0.539071452 0.030375535 O 0.630944336 0.365480975 0.392140225 O 1.011776785 0.090313616 1.670004002 O 0.118353553 0.264348577 1.308336285 O 0.524957198 1.168429048 0.819965302 O 0.393872605 0.995367566 0.457902029 H 0.592615151 0.534084123 1.261857983 H 0.503300131 0.666545269 0.953956547 H 0.704850120 0.385069223 0.964415847 H 0.944547342 0.724862889 0.411570944 H 0.008979657 0.592489146 0.103597248 H 0.832513146 0.874769615 0.113868147 H 0.432032002 1.163573874 1.288569721 H 0.521289755 0.037356308 1.596425151 H 0.319802457 1.014012837 1.586241779 H 0.080309731 0.095571253 0.438717243 H 1.015594166 1.221861041 0.746526285 H 0.192046246 0.245431222 0.736458917 Ekin = 0.00649484 Ryd T = 23.2 K Etot = -393.59745533 second order charge density extrapolation NEW K-POINTS 0.2439787 0.1986149 0.1470245 0.5000000 0.2439845 0.1986160 -0.1470356 0.5000000 0.2439786 -0.1986158 0.1470261 0.5000000 0.2439844 -0.1986147 -0.1470340 0.5000000 extrapolated charge 96.24961, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1427.26 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1428.94 secs total energy = -393.60082121 ryd estimated scf accuracy < 0.00230389 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1431.29 secs total energy = -393.60376038 ryd estimated scf accuracy < 0.00700704 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1432.95 secs total energy = -393.60413410 ryd estimated scf accuracy < 0.00088155 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.18E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1434.18 secs total energy = -393.60405174 ryd estimated scf accuracy < 0.00035012 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1435.85 secs total energy = -393.60409039 ryd estimated scf accuracy < 0.00005274 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.49E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1437.20 secs total energy = -393.60408040 ryd estimated scf accuracy < 0.00003902 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.06E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1438.57 secs total energy = -393.60407632 ryd estimated scf accuracy < 0.00001047 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1440.54 secs total energy = -393.60408011 ryd estimated scf accuracy < 0.00000172 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.79E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1442.20 secs total energy = -393.60408016 ryd estimated scf accuracy < 0.00000054 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.66E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1443.69 secs total energy = -393.60408016 ryd estimated scf accuracy < 0.00000017 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.78E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1445.09 secs total energy = -393.60408016 ryd estimated scf accuracy < 0.00000005 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.09E-11, avg # of iterations = 2.5 total cpu time spent up to now is 1446.66 secs total energy = -393.60408016 ryd estimated scf accuracy < 0.00000002 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.69E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1448.04 secs total energy = -393.60408016 ryd estimated scf accuracy < 7.0E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.24E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1449.84 secs total energy = -393.60408016 ryd estimated scf accuracy < 1.5E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.57E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1451.58 secs total energy = -393.60408016 ryd estimated scf accuracy < 2.6E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.68E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1453.72 secs total energy = -393.60408016 ryd estimated scf accuracy < 3.2E-10 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.68E-13, avg # of iterations = 3.0 total cpu time spent up to now is 1455.38 secs total energy = -393.60408016 ryd estimated scf accuracy < 1.7E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.80E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1457.34 secs End of self-consistent calculation ! total energy = -393.60408016 ryd estimated scf accuracy < 9.7E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00098702 0.00341386 0.00036819 atom 2 type 1 force = -0.00221257 -0.00094450 0.00065993 atom 3 type 1 force = -0.00165114 0.00118818 -0.00010261 atom 4 type 1 force = 0.00191868 -0.00155974 0.00000455 atom 5 type 3 force = 0.00115960 -0.00067626 -0.00021543 atom 6 type 3 force = -0.00018490 0.00051384 -0.00013131 atom 7 type 3 force = -0.00121561 -0.00116292 0.00131506 atom 8 type 3 force = 0.00013253 0.00087568 0.00002233 atom 9 type 4 force = -0.00105503 0.00024033 0.00083087 atom 10 type 4 force = 0.00034140 -0.00223671 -0.00122209 atom 11 type 4 force = 0.00034389 0.00001815 0.00011887 atom 12 type 4 force = -0.00056549 0.00266882 -0.00102747 atom 13 type 4 force = 0.00136323 0.00024239 -0.00118593 atom 14 type 4 force = -0.00056834 -0.00176927 0.00052230 atom 15 type 4 force = -0.00027581 0.00000673 0.00006793 atom 16 type 4 force = 0.00064091 0.00234051 0.00086752 atom 17 type 2 force = 0.00070073 0.00077530 -0.00041460 atom 18 type 2 force = 0.00085637 -0.00038843 0.00113964 atom 19 type 2 force = 0.00019682 0.00017821 0.00001125 atom 20 type 2 force = -0.00079324 -0.00065737 -0.00117132 atom 21 type 2 force = -0.00035281 0.00016631 0.00070971 atom 22 type 2 force = 0.00029900 -0.00327224 0.00155512 atom 23 type 2 force = -0.00092626 0.00075519 0.00101782 atom 24 type 2 force = -0.00065070 -0.00043000 -0.00085395 atom 25 type 2 force = 0.00046324 0.00267892 -0.00126645 atom 26 type 2 force = 0.00058795 -0.00047191 0.00060531 atom 27 type 2 force = 0.00065048 0.00035968 -0.00087761 atom 28 type 2 force = -0.00018993 -0.00285275 -0.00134765 Total force = 0.010607 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.62 0.00000537 -0.00000073 0.00000156 0.79 -0.11 0.23 -0.00000073 0.00000128 0.00000132 -0.11 0.19 0.19 0.00000156 0.00000132 0.00000608 0.23 0.19 0.89 Entering Dynamics; it = 42 time = 0.05953 pico-seconds new lattice vectors (alat unit) : 1.024862798 -0.000001097 0.000023456 -0.000001320 1.260482822 0.000006989 0.000038547 0.000009545 1.702082876 new unit-cell volume = 2065.9993 (a.u.)^3 new positions in cryst coord C 0.637869088 0.448219588 0.624911780 C 0.862143533 0.552292632 0.124759018 C 0.361971767 0.948156608 0.875110833 C 0.137820579 0.052354335 0.375306342 N 0.861986751 0.585368277 0.625412551 N 0.638069023 0.414997605 0.125355975 N 0.137966359 0.085453348 0.874612135 N 0.361911538 0.915145602 0.374679389 O 0.012335338 0.571799990 0.517861048 O 0.884749920 0.709428388 0.730655938 O 0.487769455 0.428275598 0.017881774 O 0.615651740 0.290705807 0.230517286 O 0.987395400 0.071746738 0.982147227 O 0.115338323 0.209683035 0.769528566 O 0.512195001 0.928273753 0.482246269 O 0.384510628 0.791133056 0.269393577 H 0.578600670 0.424556965 0.742022716 H 0.491300668 0.529491387 0.561142179 H 0.688109678 0.306083889 0.567185356 H 0.921622024 0.575754238 0.241884654 H 0.008615189 0.470763877 0.061103482 H 0.812515104 0.694573761 0.067096444 H 0.421398647 0.924548860 0.757958447 H 0.508589514 0.029605266 0.938793092 H 0.312123865 0.805799026 0.932819996 H 0.078554622 0.075802492 0.258127115 H 0.991188409 0.970746304 0.438991116 H 0.187383800 0.194795910 0.433055888 new positions in cart coord (alat unit) C 0.653751795 0.564978357 1.063669733 C 0.883582913 0.696155621 0.212374270 C 0.371003879 1.195143073 1.489526280 C 0.141261582 0.065995172 0.638806096 N 0.883441488 0.737851681 1.064528302 N 0.653937489 0.523097849 0.213384125 N 0.141430189 0.107720674 1.488666171 N 0.370922905 1.153528491 0.637750256 O 0.012661236 0.720748994 0.881446707 O 0.906774506 0.894228300 1.243662670 O 0.499896893 0.539833671 0.030450695 O 0.630967066 0.366431201 0.392375998 O 1.011982577 0.090443823 1.671719637 O 0.118235342 0.264309083 1.309805565 O 0.524946965 1.170077161 0.820841617 O 0.394079978 0.997211777 0.458544743 H 0.593014343 0.535153209 1.263000697 H 0.503536708 0.667419615 0.955125717 H 0.705239469 0.385818143 0.965414760 H 0.944544690 0.725729625 0.411733369 H 0.008831121 0.593390354 0.104006682 H 0.832718173 0.875498044 0.114227621 H 0.431903793 1.165384729 1.290124438 H 0.521270621 0.037325332 1.597915782 H 0.319919030 1.015704392 1.587749894 H 0.080517559 0.095550117 0.439356115 H 1.015847767 1.223612144 0.747229294 H 0.192059121 0.245540827 0.737102767 Ekin = 0.00647405 Ryd T = 23.2 K Etot = -393.59760611 second order charge density extrapolation NEW K-POINTS 0.2439319 0.1983361 0.1468722 0.5000000 0.2439387 0.1983378 -0.1468855 0.5000000 0.2439315 -0.1983373 0.1468745 0.5000000 0.2439382 -0.1983356 -0.1468833 0.5000000 extrapolated charge 96.24943, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1462.77 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1464.44 secs total energy = -393.60105885 ryd estimated scf accuracy < 0.00216516 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.26E-06, avg # of iterations = 4.0 total cpu time spent up to now is 1467.04 secs total energy = -393.60391880 ryd estimated scf accuracy < 0.00703295 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.26E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1468.72 secs total energy = -393.60440735 ryd estimated scf accuracy < 0.00090830 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.46E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1469.96 secs total energy = -393.60431208 ryd estimated scf accuracy < 0.00063586 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.62E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1471.21 secs total energy = -393.60414581 ryd estimated scf accuracy < 0.00035025 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1473.06 secs total energy = -393.60422136 ryd estimated scf accuracy < 0.00000537 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.60E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1475.41 secs total energy = -393.60422424 ryd estimated scf accuracy < 0.00000661 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.60E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1476.65 secs total energy = -393.60422198 ryd estimated scf accuracy < 0.00000461 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.80E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1478.33 secs total energy = -393.60422269 ryd estimated scf accuracy < 0.00000035 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.69E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1479.96 secs total energy = -393.60422266 ryd estimated scf accuracy < 0.00000022 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.29E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1481.51 secs total energy = -393.60422266 ryd estimated scf accuracy < 0.00000007 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.04E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1483.01 secs total energy = -393.60422266 ryd estimated scf accuracy < 0.00000003 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.70E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1484.79 secs total energy = -393.60422266 ryd estimated scf accuracy < 0.00000001 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1486.58 secs total energy = -393.60422266 ryd estimated scf accuracy < 3.7E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.88E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1488.31 secs total energy = -393.60422266 ryd estimated scf accuracy < 2.4E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.52E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1490.67 secs total energy = -393.60422266 ryd estimated scf accuracy < 5.8E-10 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.52E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1492.77 secs total energy = -393.60422266 ryd estimated scf accuracy < 5.0E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.21E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1494.73 secs End of self-consistent calculation ! total energy = -393.60422266 ryd estimated scf accuracy < 5.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00236551 0.00157970 -0.00038263 atom 2 type 1 force = -0.00179474 -0.00220974 0.00083249 atom 3 type 1 force = -0.00159205 0.00142554 0.00008161 atom 4 type 1 force = 0.00130334 -0.00140592 0.00019350 atom 5 type 3 force = 0.00107111 -0.00088974 -0.00083398 atom 6 type 3 force = -0.00011034 0.00044829 0.00004698 atom 7 type 3 force = -0.00218316 -0.00198548 0.00249866 atom 8 type 3 force = 0.00088689 0.00079743 0.00104496 atom 9 type 4 force = -0.00113862 0.00035083 0.00117685 atom 10 type 4 force = 0.00049959 -0.00217224 -0.00106218 atom 11 type 4 force = 0.00008545 0.00004737 -0.00010083 atom 12 type 4 force = -0.00057864 0.00273683 -0.00094663 atom 13 type 4 force = 0.00222065 0.00050671 -0.00216878 atom 14 type 4 force = -0.00044464 -0.00167711 0.00044469 atom 15 type 4 force = -0.00074899 -0.00002568 -0.00062685 atom 16 type 4 force = 0.00053454 0.00249845 0.00072565 atom 17 type 2 force = 0.00046491 0.00056881 -0.00014371 atom 18 type 2 force = 0.00033208 -0.00004581 0.00075159 atom 19 type 2 force = -0.00041601 0.00184306 0.00099917 atom 20 type 2 force = -0.00068123 -0.00053548 -0.00041518 atom 21 type 2 force = -0.00020001 0.00002389 0.00051096 atom 22 type 2 force = -0.00020143 -0.00192239 0.00078279 atom 23 type 2 force = -0.00080015 0.00069821 0.00068417 atom 24 type 2 force = -0.00054577 -0.00039438 -0.00082029 atom 25 type 2 force = 0.00022184 0.00282377 -0.00125837 atom 26 type 2 force = 0.00051165 -0.00047294 0.00063335 atom 27 type 2 force = 0.00105688 0.00058893 -0.00118750 atom 28 type 2 force = -0.00011864 -0.00320093 -0.00146048 Total force = 0.011147 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.48 0.00000476 -0.00000082 0.00000295 0.70 -0.12 0.43 -0.00000082 0.00000001 -0.00000021 -0.12 0.00 -0.03 0.00000295 -0.00000021 0.00000508 0.43 -0.03 0.75 Entering Dynamics; it = 43 time = 0.06098 pico-seconds new lattice vectors (alat unit) : 1.025063466 -0.000002502 0.000028976 -0.000003010 1.262251861 0.000006701 0.000047619 0.000009152 1.703836903 new unit-cell volume = 2071.4364 (a.u.)^3 new positions in cryst coord C 0.638010552 0.448290167 0.624897378 C 0.862028453 0.552176250 0.124791121 C 0.361844124 0.948248193 0.875114935 C 0.137941038 0.052250300 0.375317253 N 0.862028415 0.585340150 0.625392547 N 0.638029575 0.415114616 0.125369086 N 0.137934017 0.085429566 0.874634418 N 0.361969579 0.915183946 0.374720691 O 0.012266896 0.571816917 0.517903266 O 0.884827072 0.709172286 0.730562403 O 0.487787265 0.428284120 0.017865647 O 0.615551087 0.291068998 0.230423058 O 0.987416267 0.071750659 0.982134887 O 0.115215573 0.209341410 0.769597251 O 0.512141477 0.928272081 0.482218477 O 0.384616827 0.791510436 0.269474912 H 0.578919148 0.424870100 0.741966664 H 0.491418314 0.529482371 0.561309565 H 0.688040561 0.306317616 0.567280335 H 0.921323386 0.575565433 0.241783328 H 0.008475385 0.470774671 0.061318124 H 0.812432933 0.694023175 0.067260548 H 0.421100250 0.924759675 0.758108812 H 0.508429059 0.029511159 0.938647215 H 0.312162208 0.806237069 0.932676019 H 0.078767517 0.075643020 0.258286136 H 0.991352156 0.970820326 0.438881984 H 0.187364912 0.194352393 0.432906358 new positions in cart coord (alat unit) C 0.654029716 0.565859220 1.064744704 C 0.883638155 0.696984485 0.212652396 C 0.370952010 1.196935150 1.491069959 C 0.141416033 0.065956128 0.639483733 N 0.883661854 0.738850261 1.065595802 N 0.654025529 0.523978748 0.213629745 N 0.141432514 0.107841288 1.490238968 N 0.371056880 1.155195163 0.638479563 O 0.012597288 0.721781678 0.882426884 O 0.907036560 0.895158510 1.244789574 O 0.500012466 0.540601370 0.030457153 O 0.630989027 0.367402954 0.392623097 O 1.012210894 0.090573922 1.673426756 O 0.118139292 0.264248340 1.311272939 O 0.524997686 1.171716295 0.821642697 O 0.394267108 0.999087025 0.459157748 H 0.593462921 0.536298416 1.264209804 H 0.503760096 0.668344016 0.956397738 H 0.705311333 0.386653451 0.966575158 H 0.944424725 0.726508447 0.411989910 H 0.008689310 0.594236745 0.104479483 H 0.832796432 0.876030627 0.114629196 H 0.431687799 1.167285505 1.291712169 H 0.521216662 0.037257834 1.599316694 H 0.320028062 1.017681995 1.589142268 H 0.080753775 0.095482710 0.440080239 H 1.016216854 1.225421300 0.747818551 H 0.192080956 0.245325163 0.737608560 Ekin = 0.00652867 Ryd T = 23.2 K Etot = -393.59769400 second order charge density extrapolation NEW K-POINTS 0.2438837 0.1980585 0.1467198 0.5000000 0.2438920 0.1980601 -0.1467355 0.5000000 0.2438827 -0.1980589 0.1467219 0.5000000 0.2438910 -0.1980574 -0.1467334 0.5000000 extrapolated charge 96.24936, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1500.16 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1501.86 secs total energy = -393.60121018 ryd estimated scf accuracy < 0.00216308 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 4.0 total cpu time spent up to now is 1504.47 secs total energy = -393.60408417 ryd estimated scf accuracy < 0.00703030 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1506.14 secs total energy = -393.60456881 ryd estimated scf accuracy < 0.00091406 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.52E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1507.39 secs total energy = -393.60448508 ryd estimated scf accuracy < 0.00063934 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.66E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1508.63 secs total energy = -393.60430990 ryd estimated scf accuracy < 0.00038118 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.97E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1510.43 secs total energy = -393.60437908 ryd estimated scf accuracy < 0.00000916 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.54E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1512.76 secs total energy = -393.60438531 ryd estimated scf accuracy < 0.00000706 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.35E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1514.00 secs total energy = -393.60438265 ryd estimated scf accuracy < 0.00000581 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1515.62 secs total energy = -393.60438328 ryd estimated scf accuracy < 0.00000055 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.69E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1517.00 secs total energy = -393.60438325 ryd estimated scf accuracy < 0.00000019 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1518.50 secs total energy = -393.60438327 ryd estimated scf accuracy < 0.00000003 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.17E-11, avg # of iterations = 2.2 total cpu time spent up to now is 1520.02 secs total energy = -393.60438326 ryd estimated scf accuracy < 0.00000002 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.36E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1521.57 secs total energy = -393.60438326 ryd estimated scf accuracy < 4.0E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.12E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1523.52 secs total energy = -393.60438326 ryd estimated scf accuracy < 1.6E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.69E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1525.35 secs total energy = -393.60438327 ryd estimated scf accuracy < 2.1E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.20E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1527.36 secs total energy = -393.60438327 ryd estimated scf accuracy < 2.1E-10 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.19E-13, avg # of iterations = 3.0 total cpu time spent up to now is 1529.00 secs total energy = -393.60438327 ryd estimated scf accuracy < 2.8E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.93E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1531.02 secs total energy = -393.60438327 ryd estimated scf accuracy < 1.9E-11 ryd iteration # 19 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.93E-14, avg # of iterations = 3.0 total cpu time spent up to now is 1532.68 secs End of self-consistent calculation ! total energy = -393.60438327 ryd estimated scf accuracy < 3.2E-13 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00219863 0.00216527 0.00060034 atom 2 type 1 force = -0.00194815 -0.00356006 0.00164758 atom 3 type 1 force = -0.00175636 0.00282121 -0.00057362 atom 4 type 1 force = 0.00130757 -0.00265095 -0.00045615 atom 5 type 3 force = 0.00122255 -0.00117083 -0.00110116 atom 6 type 3 force = -0.00119827 0.00039320 -0.00153945 atom 7 type 3 force = -0.00280114 -0.00252671 0.00329327 atom 8 type 3 force = 0.00075577 0.00143256 0.00122794 atom 9 type 4 force = -0.00104813 0.00045853 0.00121333 atom 10 type 4 force = 0.00041551 -0.00234502 -0.00116371 atom 11 type 4 force = 0.00114527 0.00000467 0.00121127 atom 12 type 4 force = -0.00069540 0.00260696 -0.00061025 atom 13 type 4 force = 0.00275865 0.00071803 -0.00282248 atom 14 type 4 force = -0.00041582 -0.00160625 0.00040081 atom 15 type 4 force = -0.00068681 -0.00016299 -0.00060156 atom 16 type 4 force = 0.00062789 0.00219142 0.00045308 atom 17 type 2 force = 0.00040559 0.00034367 -0.00039504 atom 18 type 2 force = 0.00011994 0.00003914 0.00053148 atom 19 type 2 force = -0.00015436 0.00164340 0.00084949 atom 20 type 2 force = -0.00046413 -0.00035892 0.00009836 atom 21 type 2 force = 0.00029277 -0.00031216 0.00009608 atom 22 type 2 force = -0.00058888 -0.00008574 -0.00020687 atom 23 type 2 force = -0.00052251 0.00051855 0.00001116 atom 24 type 2 force = 0.00002417 0.00001657 -0.00041855 atom 25 type 2 force = -0.00036416 0.00135007 -0.00042322 atom 26 type 2 force = 0.00036076 -0.00043062 0.00013315 atom 27 type 2 force = 0.00059623 0.00025769 -0.00085823 atom 28 type 2 force = 0.00041280 -0.00175070 -0.00059703 Total force = 0.012050 Total SCF correction = 0.000001 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.78 0.00000545 -0.00000019 0.00000218 0.80 -0.03 0.32 -0.00000019 0.00000447 -0.00000084 -0.03 0.66 -0.12 0.00000218 -0.00000084 0.00000607 0.32 -0.12 0.89 Entering Dynamics; it = 44 time = 0.06244 pico-seconds new lattice vectors (alat unit) : 1.025270376 -0.000004057 0.000036157 -0.000004881 1.264025621 0.000006104 0.000059420 0.000008338 1.705595110 new unit-cell volume = 2076.9069 (a.u.)^3 new positions in cryst coord C 0.638136218 0.448390365 0.624919132 C 0.861928914 0.552029162 0.124842027 C 0.361746664 0.948375151 0.875095181 C 0.138023196 0.052115446 0.375299221 N 0.862075526 0.585303790 0.625367128 N 0.638002434 0.415120451 0.125347855 N 0.137882282 0.085391883 0.874670931 N 0.362010659 0.915247456 0.374760596 O 0.012197179 0.571841361 0.517951122 O 0.884888602 0.708904293 0.730462070 O 0.487791874 0.428284082 0.017868724 O 0.615417318 0.291447287 0.230358208 O 0.987453576 0.071758574 0.982111923 O 0.115090973 0.208991367 0.769663779 O 0.512085021 0.928261092 0.482189375 O 0.384765612 0.791894565 0.269533394 H 0.579234754 0.425078248 0.741779124 H 0.491492846 0.529504398 0.561513711 H 0.688001641 0.306686668 0.567421403 H 0.921009873 0.575372150 0.241830391 H 0.008497707 0.470757885 0.061316643 H 0.812325472 0.694038393 0.067228857 H 0.420766558 0.925026166 0.758104443 H 0.508454720 0.029527326 0.938487670 H 0.311970344 0.806758996 0.932558491 H 0.079016431 0.075402819 0.258334702 H 0.991551138 0.970887607 0.438707198 H 0.187546521 0.193782481 0.432765914 new positions in cart coord (alat unit) C 0.654297105 0.566779531 1.065884827 C 0.883714905 0.697776549 0.212964486 C 0.370935507 1.198776319 1.492576930 C 0.141533140 0.065877828 0.640113825 N 0.883894801 0.739840703 1.066657858 N 0.654130417 0.524721342 0.213818290 N 0.141418175 0.107944261 1.491839970 N 0.371176605 1.156897890 0.639208516 O 0.012533392 0.722826401 0.883418833 O 0.907290014 0.896075690 1.245908857 O 0.500117529 0.541360222 0.030497060 O 0.630981411 0.368396262 0.392921865 O 1.012464906 0.090708859 1.675121435 O 0.118044079 0.264176393 1.312740216 O 0.525049723 1.173347746 0.822444021 O 0.394500934 1.000975706 0.459733586 H 0.593914236 0.537313632 1.265198386 H 0.503943836 0.669309814 0.957736043 H 0.705419920 0.387661746 0.967817918 H 0.944295700 0.727283419 0.412501545 H 0.008713793 0.595050505 0.104584547 H 0.832853849 0.877279576 0.114698817 H 0.431440019 1.169261388 1.293040092 H 0.521359184 0.037329058 1.600698545 H 0.319905427 1.019770551 1.590583407 H 0.081028188 0.095312928 0.440617721 H 1.016629338 1.227226446 0.748298630 H 0.192310661 0.244948868 0.738131391 Ekin = 0.00662641 Ryd T = 23.2 K Etot = -393.59775685 second order charge density extrapolation NEW K-POINTS 0.2438337 0.1977810 0.1465669 0.5000000 0.2438441 0.1977825 -0.1465859 0.5000000 0.2438322 -0.1977806 0.1465689 0.5000000 0.2438425 -0.1977792 -0.1465839 0.5000000 extrapolated charge 96.25064, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1538.10 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1539.78 secs total energy = -393.60130209 ryd estimated scf accuracy < 0.00223862 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1542.13 secs total energy = -393.60422908 ryd estimated scf accuracy < 0.00696441 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1543.78 secs total energy = -393.60457407 ryd estimated scf accuracy < 0.00090057 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.38E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1545.01 secs total energy = -393.60449219 ryd estimated scf accuracy < 0.00033668 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.51E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1546.79 secs total energy = -393.60453898 ryd estimated scf accuracy < 0.00004058 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.23E-08, avg # of iterations = 1.5 total cpu time spent up to now is 1548.06 secs total energy = -393.60452573 ryd estimated scf accuracy < 0.00003484 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.63E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1549.58 secs total energy = -393.60452640 ryd estimated scf accuracy < 0.00000440 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.58E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1551.61 secs total energy = -393.60452818 ryd estimated scf accuracy < 0.00000154 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1553.09 secs total energy = -393.60452825 ryd estimated scf accuracy < 0.00000031 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.23E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1554.68 secs total energy = -393.60452826 ryd estimated scf accuracy < 0.00000008 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.96E-11, avg # of iterations = 2.5 total cpu time spent up to now is 1556.15 secs total energy = -393.60452826 ryd estimated scf accuracy < 0.00000003 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.00E-11, avg # of iterations = 2.8 total cpu time spent up to now is 1557.69 secs total energy = -393.60452826 ryd estimated scf accuracy < 8.6E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.98E-12, avg # of iterations = 2.0 total cpu time spent up to now is 1559.04 secs total energy = -393.60452826 ryd estimated scf accuracy < 3.2E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.29E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1560.88 secs total energy = -393.60452826 ryd estimated scf accuracy < 6.8E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.07E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1562.64 secs total energy = -393.60452826 ryd estimated scf accuracy < 1.9E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.93E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1564.72 secs total energy = -393.60452826 ryd estimated scf accuracy < 7.2E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.47E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1566.63 secs total energy = -393.60452826 ryd estimated scf accuracy < 2.7E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.82E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1568.30 secs End of self-consistent calculation ! total energy = -393.60452826 ryd estimated scf accuracy < 1.6E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00226251 0.00333266 0.00005219 atom 2 type 1 force = -0.00170085 -0.00139998 0.00005453 atom 3 type 1 force = -0.00131696 0.00427070 -0.00157471 atom 4 type 1 force = 0.00185575 -0.00363567 -0.00192061 atom 5 type 3 force = 0.00114720 -0.00133749 -0.00106836 atom 6 type 3 force = -0.00192948 0.00138200 -0.00277844 atom 7 type 3 force = -0.00284602 -0.00261333 0.00339204 atom 8 type 3 force = 0.00090706 0.00128925 0.00098137 atom 9 type 4 force = -0.00089929 0.00047605 0.00109248 atom 10 type 4 force = 0.00043093 -0.00237929 -0.00113829 atom 11 type 4 force = 0.00195735 -0.00028145 0.00212136 atom 12 type 4 force = -0.00079376 0.00214370 -0.00024753 atom 13 type 4 force = 0.00291214 0.00082416 -0.00303977 atom 14 type 4 force = -0.00048907 -0.00158204 0.00045912 atom 15 type 4 force = -0.00078863 -0.00017432 -0.00062983 atom 16 type 4 force = 0.00060445 0.00224801 0.00055455 atom 17 type 2 force = -0.00001308 0.00008095 0.00098554 atom 18 type 2 force = 0.00002985 0.00006465 0.00035464 atom 19 type 2 force = 0.00019252 0.00080085 0.00026742 atom 20 type 2 force = -0.00050985 -0.00045519 -0.00078216 atom 21 type 2 force = -0.00051906 0.00030350 0.00091082 atom 22 type 2 force = 0.00010832 -0.00292175 0.00138788 atom 23 type 2 force = -0.00056246 0.00039632 0.00058050 atom 24 type 2 force = -0.00021470 -0.00014798 -0.00054451 atom 25 type 2 force = -0.00051406 0.00003662 0.00019410 atom 26 type 2 force = 0.00035988 -0.00032724 0.00033827 atom 27 type 2 force = -0.00033676 -0.00033058 -0.00019992 atom 28 type 2 force = 0.00066608 -0.00006312 0.00019733 Total force = 0.013407 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.69 0.00000462 0.00000121 0.00000037 0.68 0.18 0.05 0.00000121 0.00000533 -0.00000021 0.18 0.78 -0.03 0.00000037 -0.00000021 0.00000419 0.05 -0.03 0.62 Entering Dynamics; it = 45 time = 0.06389 pico-seconds new lattice vectors (alat unit) : 1.025482609 -0.000002680 0.000043614 -0.000003225 1.265804929 0.000005365 0.000071675 0.000007328 1.707356218 new unit-cell volume = 2082.4090 (a.u.)^3 new positions in cryst coord C 0.638252112 0.448528481 0.624919982 C 0.861763124 0.551925500 0.124842647 C 0.361686894 0.948533965 0.875051072 C 0.138113116 0.051974752 0.375242679 N 0.862126805 0.585255657 0.625338686 N 0.637965863 0.415142146 0.125316192 N 0.137811035 0.085339173 0.874721743 N 0.362071587 0.915315747 0.374799215 O 0.012124619 0.571871801 0.518003066 O 0.884955065 0.708623461 0.730360952 O 0.487808513 0.428282006 0.017879561 O 0.615228190 0.291823714 0.230327917 O 0.987508358 0.071771127 0.982077662 O 0.114942167 0.208644678 0.769742195 O 0.512021488 0.928250076 0.482159578 O 0.384907124 0.792286463 0.269608059 H 0.579227242 0.425077732 0.741821736 H 0.491523122 0.529560461 0.561736667 H 0.688138892 0.307111190 0.567523293 H 0.920868305 0.575270293 0.241691322 H 0.008452246 0.470781333 0.061358666 H 0.812344172 0.693840446 0.067300993 H 0.420497576 0.925174380 0.758276933 H 0.508350651 0.029468940 0.938335465 H 0.311802589 0.806746188 0.932602924 H 0.079271157 0.075220941 0.258480271 H 0.991519499 0.970866688 0.438707988 H 0.187751101 0.193794528 0.432810317 new positions in cart coord (alat unit) C 0.654559786 0.567752430 1.066991260 C 0.883730265 0.698628624 0.213191415 C 0.370963280 1.200664412 1.494044753 C 0.141659326 0.065792277 0.640679224 N 0.884138979 0.740821768 1.067716634 N 0.654230540 0.525488184 0.213989431 N 0.141385240 0.108028787 1.493468076 N 0.371322027 1.158612961 0.639936472 O 0.012468870 0.723881909 0.884419353 O 0.907556092 0.896982051 1.247028711 O 0.500239047 0.542120297 0.030550353 O 0.630921377 0.369391935 0.393280200 O 1.012742805 0.090852797 1.676799857 O 0.117925691 0.264108795 1.314230255 O 0.525100697 1.174985683 0.823245466 O 0.394732330 1.002881054 0.460338034 H 0.594039262 0.538069372 1.266581498 H 0.504086967 0.670323041 0.959108869 H 0.705714153 0.388745172 0.968996083 H 0.944349899 0.728179275 0.412696430 H 0.008670511 0.595917759 0.104763994 H 0.833047406 0.878264972 0.114945921 H 0.431264317 1.171094720 1.294672140 H 0.521371911 0.037307443 1.602095220 H 0.319812375 1.021189301 1.592303328 H 0.081309476 0.095216719 0.441321759 H 1.016814315 1.228928397 0.749079265 H 0.192565886 0.245308737 0.738970614 Ekin = 0.00668933 Ryd T = 23.2 K Etot = -393.59783894 second order charge density extrapolation NEW K-POINTS 0.2437819 0.1975028 0.1464141 0.5000000 0.2437944 0.1975040 -0.1464363 0.5000000 0.2437809 -0.1975028 0.1464158 0.5000000 0.2437934 -0.1975015 -0.1464346 0.5000000 extrapolated charge 96.25142, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1573.72 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1575.41 secs total energy = -393.60136181 ryd estimated scf accuracy < 0.00231332 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1577.74 secs total energy = -393.60433895 ryd estimated scf accuracy < 0.00703456 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1579.40 secs total energy = -393.60466629 ryd estimated scf accuracy < 0.00089626 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.34E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1580.62 secs total energy = -393.60461531 ryd estimated scf accuracy < 0.00027937 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1582.43 secs total energy = -393.60466216 ryd estimated scf accuracy < 0.00003462 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.61E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1583.65 secs total energy = -393.60466300 ryd estimated scf accuracy < 0.00003499 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.61E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1584.88 secs total energy = -393.60465735 ryd estimated scf accuracy < 0.00003454 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.60E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1586.11 secs total energy = -393.60465900 ryd estimated scf accuracy < 0.00002112 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1587.46 secs total energy = -393.60464759 ryd estimated scf accuracy < 0.00002924 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1589.14 secs total energy = -393.60465056 ryd estimated scf accuracy < 0.00000191 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.98E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1591.24 secs total energy = -393.60465140 ryd estimated scf accuracy < 0.00000271 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.98E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1592.46 secs total energy = -393.60465052 ryd estimated scf accuracy < 0.00000234 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.98E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1594.17 secs total energy = -393.60465084 ryd estimated scf accuracy < 0.00000009 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.86E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1596.18 secs total energy = -393.60465075 ryd estimated scf accuracy < 0.00000024 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.86E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1598.59 secs total energy = -393.60465080 ryd estimated scf accuracy < 0.00000006 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.35E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1600.38 secs total energy = -393.60465081 ryd estimated scf accuracy < 3.5E-09 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.63E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1602.39 secs total energy = -393.60465081 ryd estimated scf accuracy < 2.0E-09 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.09E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1604.11 secs total energy = -393.60465081 ryd estimated scf accuracy < 3.7E-10 ryd iteration # 19 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.84E-13, avg # of iterations = 3.5 total cpu time spent up to now is 1605.88 secs total energy = -393.60465081 ryd estimated scf accuracy < 5.1E-11 ryd iteration # 20 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.34E-14, avg # of iterations = 3.0 total cpu time spent up to now is 1607.74 secs End of self-consistent calculation ! total energy = -393.60465081 ryd estimated scf accuracy < 4.1E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00146544 0.00346014 0.00253529 atom 2 type 1 force = -0.00090321 -0.00150136 -0.00059988 atom 3 type 1 force = -0.00311807 0.00112883 0.00114459 atom 4 type 1 force = 0.00216772 -0.00144432 0.00174246 atom 5 type 3 force = 0.00084231 -0.00126132 -0.00064354 atom 6 type 3 force = -0.00265363 0.00188063 -0.00304694 atom 7 type 3 force = -0.00257522 -0.00270644 0.00293447 atom 8 type 3 force = 0.00077974 0.00159674 0.00096385 atom 9 type 4 force = -0.00067517 0.00039345 0.00083272 atom 10 type 4 force = 0.00048158 -0.00237093 -0.00107396 atom 11 type 4 force = 0.00250859 -0.00056004 0.00273876 atom 12 type 4 force = -0.00061899 0.00230135 -0.00058500 atom 13 type 4 force = 0.00275460 0.00082701 -0.00279412 atom 14 type 4 force = -0.00046397 -0.00164628 0.00052876 atom 15 type 4 force = -0.00077389 -0.00020131 -0.00052560 atom 16 type 4 force = 0.00063091 0.00203056 0.00031083 atom 17 type 2 force = 0.00079605 0.00047930 -0.00098126 atom 18 type 2 force = -0.00005711 0.00010629 0.00009845 atom 19 type 2 force = 0.00027172 0.00013982 -0.00022382 atom 20 type 2 force = -0.00054234 -0.00054104 -0.00063337 atom 21 type 2 force = -0.00103973 0.00063876 0.00128221 atom 22 type 2 force = -0.00005009 -0.00335401 0.00148374 atom 23 type 2 force = -0.00019381 0.00022650 -0.00073595 atom 24 type 2 force = 0.00024956 0.00017360 -0.00016066 atom 25 type 2 force = 0.00038438 0.00307461 -0.00144399 atom 26 type 2 force = -0.00002490 -0.00016978 -0.00074505 atom 27 type 2 force = 0.00059734 0.00032792 -0.00093545 atom 28 type 2 force = -0.00023980 -0.00302868 -0.00146755 Total force = 0.013925 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.24 0.00000293 -0.00000066 0.00000142 0.43 -0.10 0.21 -0.00000066 -0.00000028 0.00000155 -0.10 -0.04 0.23 0.00000142 0.00000155 0.00000214 0.21 0.23 0.32 Entering Dynamics; it = 46 time = 0.06534 pico-seconds new lattice vectors (alat unit) : 1.025698299 -0.000003281 0.000052156 -0.000003947 1.267584645 0.000006021 0.000085713 0.000008224 1.709118852 new unit-cell volume = 2087.9288 (a.u.)^3 new positions in cryst coord C 0.638317041 0.448653111 0.624990856 C 0.861665709 0.551795517 0.124802481 C 0.361581973 0.948558685 0.875076292 C 0.138189773 0.051937726 0.375283068 N 0.862179289 0.585192699 0.625315198 N 0.637905694 0.415176469 0.125275304 N 0.137723278 0.085264802 0.874781229 N 0.362124094 0.915401870 0.374837680 O 0.012048770 0.571906272 0.518057641 O 0.885033353 0.708330177 0.730260932 O 0.487840384 0.428276128 0.017900414 O 0.615090975 0.292207086 0.230250452 O 0.987580842 0.071788646 0.982033840 O 0.114805157 0.208290548 0.769830096 O 0.511950249 0.928235433 0.482131370 O 0.385077085 0.792686847 0.269652021 H 0.579279240 0.425101992 0.741773671 H 0.491415274 0.529717756 0.561835036 H 0.688287897 0.307157305 0.567444082 H 0.920653910 0.575097428 0.241543964 H 0.008297372 0.470858432 0.061470526 H 0.812333039 0.693374569 0.067452968 H 0.420494173 0.925180920 0.758242292 H 0.508379936 0.029485573 0.938331124 H 0.311841012 0.806940334 0.932533222 H 0.079263631 0.075216551 0.258447698 H 0.991569551 0.970890929 0.438668000 H 0.187721216 0.193600812 0.432738464 new positions in cart coord (alat unit) C 0.654772503 0.568708840 1.068219647 C 0.883817571 0.699445724 0.213350537 C 0.370945277 1.202384434 1.495633958 C 0.141772977 0.065838097 0.641410886 N 0.884387119 0.741783593 1.068786485 N 0.654307885 0.526270255 0.214146154 N 0.141337175 0.108087096 1.495112786 N 0.371458582 1.160351249 0.640666543 O 0.012400550 0.724943830 0.885426152 O 0.907837002 0.897871558 1.248153151 O 0.500376896 0.542874791 0.030621958 O 0.630916350 0.370397092 0.393559229 O 1.013043880 0.091003022 1.678464490 O 0.117820617 0.264031855 1.315738372 O 0.525144161 1.176619267 0.824052105 O 0.394992895 1.004798630 0.460892209 H 0.594227633 0.538856957 1.267812137 H 0.504089877 0.671465102 0.960271672 H 0.706023150 0.389350292 0.969867126 H 0.944331584 0.728983635 0.412878822 H 0.008514010 0.596853397 0.105063703 H 0.833211662 0.878908847 0.115331682 H 0.431361498 1.172749984 1.295953697 H 0.521524747 0.037381508 1.603746105 H 0.319931541 1.022871823 1.593831232 H 0.081322427 0.095345210 0.441722419 H 1.017084969 1.230686788 0.749793311 H 0.192581659 0.245408359 0.739612423 Ekin = 0.00670916 Ryd T = 23.3 K Etot = -393.59794165 second order charge density extrapolation NEW K-POINTS 0.2437296 0.1972256 0.1462610 0.5000000 0.2437445 0.1972269 -0.1462874 0.5000000 0.2437283 -0.1972254 0.1462629 0.5000000 0.2437432 -0.1972240 -0.1462855 0.5000000 extrapolated charge 96.25106, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1613.21 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1614.88 secs total energy = -393.60152023 ryd estimated scf accuracy < 0.00227481 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1617.22 secs total energy = -393.60446021 ryd estimated scf accuracy < 0.00706746 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1618.88 secs total energy = -393.60481692 ryd estimated scf accuracy < 0.00090174 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.39E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1620.12 secs total energy = -393.60473175 ryd estimated scf accuracy < 0.00033457 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.49E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1621.94 secs total energy = -393.60478131 ryd estimated scf accuracy < 0.00003359 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.50E-08, avg # of iterations = 1.5 total cpu time spent up to now is 1623.20 secs total energy = -393.60477042 ryd estimated scf accuracy < 0.00002515 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.62E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1624.85 secs total energy = -393.60477313 ryd estimated scf accuracy < 0.00000127 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1627.13 secs total energy = -393.60477401 ryd estimated scf accuracy < 0.00000149 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 2.2 total cpu time spent up to now is 1628.48 secs total energy = -393.60477370 ryd estimated scf accuracy < 0.00000083 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.65E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1630.01 secs total energy = -393.60477378 ryd estimated scf accuracy < 0.00000009 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.08E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1631.57 secs total energy = -393.60477378 ryd estimated scf accuracy < 0.00000003 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.06E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1633.07 secs total energy = -393.60477378 ryd estimated scf accuracy < 6.2E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.47E-12, avg # of iterations = 2.0 total cpu time spent up to now is 1634.61 secs total energy = -393.60477378 ryd estimated scf accuracy < 1.0E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.06E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1636.47 secs total energy = -393.60477378 ryd estimated scf accuracy < 3.1E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.25E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1638.26 secs total energy = -393.60477378 ryd estimated scf accuracy < 5.9E-11 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.17E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1640.33 secs total energy = -393.60477378 ryd estimated scf accuracy < 1.8E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.90E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1642.23 secs End of self-consistent calculation ! total energy = -393.60477378 ryd estimated scf accuracy < 3.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00109219 0.00160614 0.00006983 atom 2 type 1 force = -0.00111474 -0.00255194 0.00075340 atom 3 type 1 force = -0.00154335 0.00189499 -0.00031253 atom 4 type 1 force = 0.00123796 -0.00164560 -0.00039275 atom 5 type 3 force = 0.00048673 -0.00134855 -0.00022550 atom 6 type 3 force = -0.00267653 0.00245219 -0.00347393 atom 7 type 3 force = -0.00181710 -0.00301518 0.00202651 atom 8 type 3 force = 0.00069877 0.00180362 0.00056098 atom 9 type 4 force = -0.00053696 0.00026292 0.00055009 atom 10 type 4 force = 0.00050579 -0.00233508 -0.00091642 atom 11 type 4 force = 0.00261907 -0.00068867 0.00291901 atom 12 type 4 force = -0.00065045 0.00203374 -0.00032955 atom 13 type 4 force = 0.00218926 0.00078192 -0.00207674 atom 14 type 4 force = -0.00032530 -0.00182093 0.00067101 atom 15 type 4 force = -0.00075755 -0.00023858 -0.00046475 atom 16 type 4 force = 0.00040447 0.00235377 0.00063149 atom 17 type 2 force = 0.00099969 0.00058609 -0.00115088 atom 18 type 2 force = 0.00115042 -0.00080163 0.00093262 atom 19 type 2 force = -0.00060273 0.00285706 0.00126484 atom 20 type 2 force = -0.00047394 -0.00054018 -0.00052444 atom 21 type 2 force = -0.00037442 0.00014490 0.00076088 atom 22 type 2 force = -0.00054885 -0.00186108 0.00056713 atom 23 type 2 force = -0.00087453 0.00063228 0.00132549 atom 24 type 2 force = -0.00070866 -0.00051836 -0.00088217 atom 25 type 2 force = 0.00018245 0.00297911 -0.00128202 atom 26 type 2 force = 0.00066894 -0.00057867 0.00143576 atom 27 type 2 force = 0.00083990 0.00054747 -0.00112460 atom 28 type 2 force = -0.00007053 -0.00299172 -0.00131275 Total force = 0.013069 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= -0.26 0.00000052 0.00000032 0.00000028 0.08 0.05 0.04 0.00000032 -0.00000303 -0.00000006 0.05 -0.45 -0.01 0.00000028 -0.00000006 -0.00000281 0.04 -0.01 -0.41 Entering Dynamics; it = 47 time = 0.06679 pico-seconds new lattice vectors (alat unit) : 1.025914705 -0.000003054 0.000060912 -0.000003675 1.266095837 0.000005973 0.000100103 0.000008158 1.708158941 new unit-cell volume = 2084.7449 (a.u.)^3 new positions in cryst coord C 0.638422064 0.448772701 0.624991079 C 0.861594011 0.551664494 0.124833353 C 0.361518905 0.948624198 0.875066852 C 0.138238750 0.051883808 0.375271256 N 0.862215048 0.585112982 0.625305892 N 0.637833856 0.415229894 0.125219359 N 0.137640282 0.085153089 0.874836029 N 0.362175293 0.915507040 0.374861361 O 0.011960256 0.571938940 0.518109398 O 0.885121737 0.708020887 0.730169981 O 0.487887863 0.428265996 0.017932077 O 0.614920311 0.292598061 0.230204988 O 0.987668449 0.071813794 0.981984606 O 0.114717576 0.207927160 0.769933639 O 0.511873277 0.928216357 0.482103879 O 0.385169811 0.793094278 0.269738335 H 0.579437921 0.425176904 0.741664935 H 0.491491016 0.529673954 0.561870379 H 0.688230386 0.307358840 0.567513218 H 0.920399475 0.574864260 0.241376824 H 0.008157319 0.470898201 0.061648586 H 0.812099171 0.692781487 0.067582467 H 0.420435807 0.925213939 0.758305503 H 0.508319203 0.029449707 0.938290342 H 0.311870759 0.807374152 0.932395838 H 0.079307538 0.075188294 0.258511055 H 0.991701581 0.970961182 0.438563436 H 0.187711308 0.193166429 0.432598358 new positions in cart coord (alat unit) C 0.655027498 0.568192397 1.067625668 C 0.883932435 0.698458506 0.213290984 C 0.370971671 1.201055182 1.494780955 C 0.141858542 0.065692512 0.641031682 N 0.884619542 0.740811579 1.068177864 N 0.654374141 0.525719913 0.213935899 N 0.141294450 0.107818688 1.494367878 N 0.371595120 1.159121605 0.640350314 O 0.012319965 0.724133701 0.885017345 O 0.908129896 0.896425551 1.247304525 O 0.500531555 0.542224451 0.030663114 O 0.630877759 0.370457187 0.393265913 O 1.013361621 0.090928140 1.677446375 O 0.117766757 0.263261643 1.315177259 O 0.525183171 1.175213235 0.823546775 O 0.395175460 1.004134388 0.460784147 H 0.594526564 0.538318989 1.266919424 H 0.504282160 0.670621070 0.959797014 H 0.706121353 0.389148275 0.969446536 H 0.944273406 0.727832404 0.412369477 H 0.008373154 0.596202730 0.105308892 H 0.833148701 0.877125828 0.115495201 H 0.431403785 1.171414419 1.295337461 H 0.521585963 0.037292253 1.602780176 H 0.320043166 1.022219706 1.592704107 H 0.081388370 0.095197453 0.441583250 H 1.017441568 1.229330460 0.749202260 H 0.192618386 0.244570167 0.738959341 Ekin = 0.00671346 Ryd T = 23.3 K Etot = -393.59806032 second order charge density extrapolation NEW K-POINTS 0.2436769 0.1974574 0.1463412 0.5000000 0.2436943 0.1974588 -0.1463716 0.5000000 0.2436757 -0.1974574 0.1463431 0.5000000 0.2436931 -0.1974560 -0.1463697 0.5000000 extrapolated charge 95.82380, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1647.64 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1649.39 secs total energy = -393.60274414 ryd estimated scf accuracy < 0.00178203 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1651.72 secs total energy = -393.60446374 ryd estimated scf accuracy < 0.00409542 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1653.44 secs total energy = -393.60475952 ryd estimated scf accuracy < 0.00036372 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.79E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1654.95 secs total energy = -393.60475935 ryd estimated scf accuracy < 0.00008368 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.72E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1656.79 secs total energy = -393.60477325 ryd estimated scf accuracy < 0.00000953 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.93E-09, avg # of iterations = 3.2 total cpu time spent up to now is 1658.37 secs total energy = -393.60477192 ryd estimated scf accuracy < 0.00000464 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.83E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1660.04 secs total energy = -393.60477256 ryd estimated scf accuracy < 0.00000027 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.78E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1662.43 secs total energy = -393.60477266 ryd estimated scf accuracy < 0.00000047 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.78E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1664.10 secs total energy = -393.60477266 ryd estimated scf accuracy < 0.00000012 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1665.77 secs total energy = -393.60477268 ryd estimated scf accuracy < 4.1E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.29E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1667.76 secs total energy = -393.60477268 ryd estimated scf accuracy < 1.2E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.25E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1669.52 secs total energy = -393.60477268 ryd estimated scf accuracy < 3.2E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.35E-13, avg # of iterations = 3.5 total cpu time spent up to now is 1671.21 secs total energy = -393.60477268 ryd estimated scf accuracy < 5.6E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.88E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1673.15 secs total energy = -393.60477268 ryd estimated scf accuracy < 2.6E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.69E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1674.86 secs End of self-consistent calculation ! total energy = -393.60477268 ryd estimated scf accuracy < 4.0E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00076880 0.00184067 -0.00039746 atom 2 type 1 force = -0.00192840 -0.00476580 0.00028312 atom 3 type 1 force = -0.00085377 0.00414562 -0.00091926 atom 4 type 1 force = 0.00111574 -0.00360283 -0.00143666 atom 5 type 3 force = -0.00121959 -0.00333785 -0.00196854 atom 6 type 3 force = -0.00069251 0.00432797 -0.00435485 atom 7 type 3 force = 0.00081961 -0.00491206 0.00265325 atom 8 type 3 force = -0.00129751 0.00417149 0.00234411 atom 9 type 4 force = 0.00152476 -0.00061693 -0.00253933 atom 10 type 4 force = 0.00103923 0.00187528 0.00429618 atom 11 type 4 force = 0.00059907 0.00005909 -0.00018709 atom 12 type 4 force = -0.00127982 -0.00214764 0.00443413 atom 13 type 4 force = -0.00037074 -0.00021387 0.00168576 atom 14 type 4 force = -0.00097543 0.00239612 -0.00442806 atom 15 type 4 force = 0.00112325 0.00062329 0.00246836 atom 16 type 4 force = 0.00109653 -0.00219042 -0.00480511 atom 17 type 2 force = 0.00050108 0.00033253 0.00072351 atom 18 type 2 force = 0.00060193 0.00002536 0.00033559 atom 19 type 2 force = -0.00014605 0.00052049 0.00008914 atom 20 type 2 force = 0.00031293 0.00012058 0.00264530 atom 21 type 2 force = 0.00096958 -0.00110094 -0.00055900 atom 22 type 2 force = -0.00110720 0.00268920 -0.00158980 atom 23 type 2 force = -0.00063022 0.00047356 -0.00008083 atom 24 type 2 force = -0.00024436 0.00019914 -0.00035239 atom 25 type 2 force = -0.00065193 -0.00136738 0.00089789 atom 26 type 2 force = 0.00042908 -0.00037069 -0.00000318 atom 27 type 2 force = -0.00023666 -0.00054550 -0.00011284 atom 28 type 2 force = 0.00073258 0.00137152 0.00087805 Total force = 0.018208 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 4.03 0.00001343 0.00000111 -0.00000093 1.98 0.16 -0.14 0.00000111 0.00003061 -0.00000045 0.16 4.50 -0.07 -0.00000093 -0.00000045 0.00003819 -0.14 -0.07 5.62 Entering Dynamics; it = 48 time = 0.06824 pico-seconds new lattice vectors (alat unit) : 1.026146367 -0.000002002 0.000054138 -0.000002408 1.266124526 0.000005606 0.000088970 0.000007657 1.708184873 new unit-cell volume = 2085.2946 (a.u.)^3 new positions in cryst coord C 0.638492753 0.448912034 0.624968454 C 0.861511319 0.551498280 0.124840169 C 0.361495185 0.948724131 0.875050354 C 0.138268949 0.051801986 0.375246875 N 0.862182225 0.585042808 0.625274820 N 0.637818250 0.415323169 0.125150502 N 0.137670766 0.085018957 0.874889462 N 0.362134866 0.915608309 0.374903855 O 0.011967069 0.571936691 0.518102833 O 0.885125454 0.708028907 0.730181075 O 0.487917091 0.428269131 0.017924262 O 0.614915776 0.292589427 0.230216071 O 0.987664669 0.071812445 0.981990012 O 0.114713931 0.207936456 0.769922366 O 0.511878669 0.928218616 0.482110226 O 0.385173871 0.793085245 0.269726143 H 0.579457399 0.425188457 0.741707163 H 0.491632134 0.529690023 0.561914876 H 0.688140753 0.307609025 0.567537389 H 0.920427567 0.574877627 0.241485157 H 0.008226450 0.470838349 0.061619385 H 0.812036206 0.692947354 0.067514933 H 0.420328776 0.925279503 0.758283226 H 0.508267491 0.029498351 0.938244092 H 0.311825413 0.807263089 0.932443363 H 0.079391164 0.075129696 0.258496619 H 0.991672514 0.970925269 0.438569977 H 0.187760066 0.193277875 0.432645403 new positions in cart coord (alat unit) C 0.655241541 0.568382044 1.067598743 C 0.884046489 0.698264730 0.213299820 C 0.371022540 1.201208867 1.494772667 C 0.141917441 0.065590362 0.640998811 N 0.884779380 0.740740110 1.068134946 N 0.654505014 0.525850532 0.213817053 N 0.141347991 0.107651010 1.494480874 N 0.371634527 1.159276282 0.640429832 O 0.012324683 0.724147015 0.885019277 O 0.908331528 0.896456584 1.247336156 O 0.500674914 0.542241211 0.030646768 O 0.631013367 0.370455182 0.393286540 O 1.013575707 0.090929041 1.677474357 O 0.117781283 0.263279113 1.315177116 O 0.525303095 1.175243022 0.823566311 O 0.395266856 1.004145974 0.460767416 H 0.594673071 0.538346053 1.267006711 H 0.504535247 0.670656848 0.959884078 H 0.706182886 0.389474300 0.969497763 H 0.944513504 0.727866669 0.412554346 H 0.008445890 0.596140437 0.105260387 H 0.833272341 0.877356531 0.115375834 H 0.431384083 1.171524037 1.295315880 H 0.521640244 0.037354752 1.602722048 H 0.320059531 1.022102112 1.592807056 H 0.081489773 0.095125371 0.441564734 H 1.017637828 1.229313669 0.749217731 H 0.192707337 0.244716795 0.739049581 Ekin = 0.00108924 Ryd T = 22.9 K Etot = -393.60368344 second order charge density extrapolation NEW K-POINTS 0.2436226 0.1974527 0.1463406 0.5000000 0.2436381 0.1974540 -0.1463678 0.5000000 0.2436219 -0.1974531 0.1463424 0.5000000 0.2436373 -0.1974518 -0.1463660 0.5000000 extrapolated charge 96.01132, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1680.49 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1682.85 secs total energy = -393.60483084 ryd estimated scf accuracy < 0.00002393 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.49E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1685.23 secs total energy = -393.60483937 ryd estimated scf accuracy < 0.00002667 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.49E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1687.07 secs total energy = -393.60484307 ryd estimated scf accuracy < 0.00000439 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.57E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1688.91 secs total energy = -393.60484406 ryd estimated scf accuracy < 0.00000229 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1690.62 secs total energy = -393.60484438 ryd estimated scf accuracy < 0.00000030 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.14E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1692.54 secs total energy = -393.60484444 ryd estimated scf accuracy < 0.00000008 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.67E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1694.26 secs total energy = -393.60484445 ryd estimated scf accuracy < 8.2E-09 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.59E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1696.21 secs total energy = -393.60484445 ryd estimated scf accuracy < 1.9E-09 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.93E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1698.23 secs total energy = -393.60484445 ryd estimated scf accuracy < 7.4E-10 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.73E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1699.96 secs total energy = -393.60484445 ryd estimated scf accuracy < 9.2E-11 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.63E-14, avg # of iterations = 3.0 total cpu time spent up to now is 1701.56 secs End of self-consistent calculation ! total energy = -393.60484445 ryd estimated scf accuracy < 6.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00042194 0.00153338 0.00148390 atom 2 type 1 force = -0.00122710 -0.00159779 -0.00006313 atom 3 type 1 force = -0.00137808 0.00180410 -0.00006680 atom 4 type 1 force = 0.00112422 -0.00180587 -0.00008225 atom 5 type 3 force = -0.00034382 -0.00161650 -0.00104444 atom 6 type 3 force = -0.00065072 0.00217988 -0.00209747 atom 7 type 3 force = 0.00001805 -0.00243400 0.00084566 atom 8 type 3 force = -0.00048131 0.00218354 0.00098559 atom 9 type 4 force = 0.00123184 -0.00081639 -0.00236746 atom 10 type 4 force = 0.00087680 0.00095712 0.00335811 atom 11 type 4 force = 0.00016379 0.00031394 -0.00081801 atom 12 type 4 force = -0.00119469 -0.00092399 0.00306906 atom 13 type 4 force = -0.00017092 -0.00057987 0.00177630 atom 14 type 4 force = -0.00067739 0.00088277 -0.00292357 atom 15 type 4 force = 0.00080548 0.00090204 0.00241156 atom 16 type 4 force = 0.00082493 -0.00095165 -0.00355718 atom 17 type 2 force = 0.00081995 0.00058491 -0.00019471 atom 18 type 2 force = -0.00008549 0.00065933 -0.00016015 atom 19 type 2 force = 0.00017509 -0.00061807 -0.00052938 atom 20 type 2 force = -0.00023746 -0.00029347 0.00119321 atom 21 type 2 force = 0.00037267 -0.00091176 -0.00022705 atom 22 type 2 force = -0.00037358 0.00036014 -0.00037208 atom 23 type 2 force = -0.00062775 0.00049708 -0.00008461 atom 24 type 2 force = -0.00004486 0.00037456 -0.00014715 atom 25 type 2 force = -0.00003306 0.00020355 0.00003515 atom 26 type 2 force = 0.00038962 -0.00037934 -0.00012081 atom 27 type 2 force = 0.00011627 -0.00038499 -0.00033260 atom 28 type 2 force = 0.00018558 -0.00012266 0.00003032 Total force = 0.010921 Total SCF correction = 0.000007 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 3.45 0.00001357 0.00000060 -0.00000020 2.00 0.09 -0.03 0.00000060 0.00002552 0.00000114 0.09 3.75 0.17 -0.00000020 0.00000114 0.00003121 -0.03 0.17 4.59 Entering Dynamics; it = 49 time = 0.06970 pico-seconds new lattice vectors (alat unit) : 1.026393344 -0.000000379 0.000053983 -0.000000456 1.266176648 0.000005867 0.000088716 0.000008014 1.708231969 new unit-cell volume = 2085.9399 (a.u.)^3 new positions in cryst coord C 0.638516391 0.448983363 0.625021458 C 0.861370647 0.551351858 0.124835490 C 0.361413275 0.948807738 0.875048693 C 0.138333709 0.051719574 0.375245140 N 0.862162091 0.584963270 0.625236589 N 0.637778955 0.415428087 0.125075798 N 0.137671107 0.084862672 0.874929043 N 0.362102867 0.915728245 0.374943661 O 0.011980197 0.571929306 0.518087420 O 0.885136016 0.708037636 0.730205184 O 0.487920904 0.428276045 0.017910928 O 0.614900614 0.292580890 0.230238754 O 0.987662996 0.071806953 0.982001848 O 0.114704988 0.207944968 0.769899309 O 0.511886872 0.928226600 0.482125554 O 0.385183999 0.793076549 0.269699963 H 0.579543320 0.425238467 0.741686676 H 0.491616245 0.529727610 0.561904773 H 0.688154528 0.307569608 0.567515852 H 0.920360885 0.574814404 0.241645059 H 0.008293743 0.470687971 0.061594409 H 0.811861086 0.693062919 0.067414806 H 0.420160858 0.925387702 0.758269583 H 0.508256681 0.029596326 0.938218242 H 0.311833878 0.807291822 0.932435970 H 0.079507361 0.075037286 0.258473679 H 0.991693543 0.970886431 0.438541605 H 0.187760201 0.193253348 0.432638015 new positions in cart coord (alat unit) C 0.655424218 0.568497017 1.067718740 C 0.884115922 0.698109521 0.213297709 C 0.371029378 1.201365076 1.494811229 C 0.142018065 0.065489072 0.641013515 N 0.884972634 0.740671516 1.068099105 N 0.654622981 0.526006103 0.213695343 N 0.141382290 0.107458093 1.494589692 N 0.371692818 1.159476587 0.640515669 O 0.012342096 0.724167679 0.885017496 O 0.908562173 0.896506237 1.247411777 O 0.500800162 0.542273086 0.030624872 O 0.631150190 0.370460702 0.393336110 O 1.013817812 0.090927783 1.677540689 O 0.117800644 0.263301190 1.315174025 O 0.525439627 1.175302514 0.823615363 O 0.395373858 1.004177021 0.460735546 H 0.594905012 0.538432741 1.267006672 H 0.504641250 0.670733046 0.959893344 H 0.706367434 0.389441743 0.969487675 H 0.944673462 0.727818163 0.412838871 H 0.008517892 0.595974607 0.105220748 H 0.833294480 0.877540315 0.115208020 H 0.431317156 1.171710216 1.295328455 H 0.521754496 0.037481503 1.602722006 H 0.320146571 1.022181407 1.592838503 H 0.081628722 0.095012500 0.441537733 H 1.017906114 1.229316865 0.749190021 H 0.192754115 0.244696272 0.739057358 Ekin = 0.00024346 Ryd T = 22.4 K Etot = -393.60460100 second order charge density extrapolation NEW K-POINTS 0.2435637 0.1974442 0.1463366 0.5000000 0.2435791 0.1974456 -0.1463637 0.5000000 0.2435636 -0.1974454 0.1463384 0.5000000 0.2435790 -0.1974440 -0.1463619 0.5000000 extrapolated charge 96.03151, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1707.07 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.98E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1709.44 secs total energy = -393.60483544 ryd estimated scf accuracy < 0.00003951 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.12E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1711.77 secs total energy = -393.60487544 ryd estimated scf accuracy < 0.00010039 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.12E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1713.42 secs total energy = -393.60488047 ryd estimated scf accuracy < 0.00001013 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1715.07 secs total energy = -393.60488176 ryd estimated scf accuracy < 0.00000078 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.17E-10, avg # of iterations = 3.8 total cpu time spent up to now is 1717.16 secs total energy = -393.60488197 ryd estimated scf accuracy < 0.00000022 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.27E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1718.84 secs total energy = -393.60488200 ryd estimated scf accuracy < 0.00000002 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.08E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1720.83 secs total energy = -393.60488200 ryd estimated scf accuracy < 6.3E-09 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.60E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1722.95 secs total energy = -393.60488200 ryd estimated scf accuracy < 6.0E-09 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.26E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1724.70 secs total energy = -393.60488201 ryd estimated scf accuracy < 1.1E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.09E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1726.37 secs total energy = -393.60488201 ryd estimated scf accuracy < 9.3E-11 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.67E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1728.42 secs total energy = -393.60488201 ryd estimated scf accuracy < 5.9E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.13E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1730.08 secs End of self-consistent calculation ! total energy = -393.60488201 ryd estimated scf accuracy < 2.5E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00050220 0.00050842 -0.00047308 atom 2 type 1 force = 0.00002941 0.00088920 -0.00002427 atom 3 type 1 force = -0.00088521 0.00118912 0.00022202 atom 4 type 1 force = 0.00083248 -0.00100067 -0.00005159 atom 5 type 3 force = 0.00033989 0.00007922 0.00023864 atom 6 type 3 force = -0.00076667 -0.00023652 0.00033849 atom 7 type 3 force = -0.00077689 0.00022194 -0.00086453 atom 8 type 3 force = 0.00054769 -0.00013252 -0.00042742 atom 9 type 4 force = 0.00078028 -0.00098648 -0.00208535 atom 10 type 4 force = 0.00069515 -0.00021528 0.00205873 atom 11 type 4 force = -0.00023700 0.00052159 -0.00135564 atom 12 type 4 force = -0.00109284 0.00053150 0.00139081 atom 13 type 4 force = -0.00002365 -0.00090658 0.00177164 atom 14 type 4 force = -0.00039259 -0.00079280 -0.00126107 atom 15 type 4 force = 0.00040649 0.00114442 0.00216982 atom 16 type 4 force = 0.00052614 0.00057659 -0.00198258 atom 17 type 2 force = 0.00062505 0.00053923 0.00056149 atom 18 type 2 force = 0.00034570 0.00044787 0.00016413 atom 19 type 2 force = -0.00019503 0.00034647 0.00006137 atom 20 type 2 force = -0.00087433 -0.00060497 -0.00077864 atom 21 type 2 force = -0.00062330 -0.00034121 0.00037700 atom 22 type 2 force = 0.00041577 -0.00167821 0.00077041 atom 23 type 2 force = -0.00057219 0.00046447 -0.00007664 atom 24 type 2 force = -0.00041307 0.00020787 -0.00031886 atom 25 type 2 force = 0.00014650 0.00038729 -0.00004944 atom 26 type 2 force = 0.00041938 -0.00038734 0.00005742 atom 27 type 2 force = 0.00022031 -0.00041226 -0.00032878 atom 28 type 2 force = 0.00002031 -0.00036035 -0.00010407 Total force = 0.007138 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.71 0.00001232 0.00000167 -0.00000062 1.81 0.25 -0.09 0.00000167 0.00001977 0.00000131 0.25 2.91 0.19 -0.00000062 0.00000131 0.00002316 -0.09 0.19 3.41 Entering Dynamics; it = 50 time = 0.07115 pico-seconds new lattice vectors (alat unit) : 1.026654248 0.000002814 0.000053353 0.000003385 1.266246940 0.000006785 0.000087681 0.000009268 1.708294779 new unit-cell volume = 2086.6626 (a.u.)^3 new positions in cryst coord C 0.638530213 0.448993492 0.625012059 C 0.861372520 0.551357562 0.124835462 C 0.361329771 0.948899164 0.875061692 C 0.138417061 0.051638555 0.375242031 N 0.862164086 0.584965107 0.625237995 N 0.637776143 0.415425119 0.125078225 N 0.137667457 0.084865828 0.874926019 N 0.362105997 0.915725667 0.374941767 O 0.011994177 0.571914343 0.518064369 O 0.885153230 0.708032284 0.730235392 O 0.487915460 0.428285190 0.017893310 O 0.614873149 0.292592985 0.230258825 O 0.987662759 0.071794603 0.982019342 O 0.114695533 0.207927583 0.769881483 O 0.511893571 0.928243055 0.482148248 O 0.385197100 0.793089750 0.269670535 H 0.579640660 0.425308216 0.741748364 H 0.491667672 0.529771455 0.561920605 H 0.688139001 0.307596000 0.567523416 H 0.920307975 0.574786412 0.241603012 H 0.008221607 0.470670679 0.061620636 H 0.811894214 0.692969786 0.067448515 H 0.419938822 0.925534182 0.758251698 H 0.508157429 0.029632165 0.938173301 H 0.311862790 0.807349976 0.932429870 H 0.079663573 0.074920432 0.258488252 H 0.991743238 0.970813214 0.438498571 H 0.187761027 0.193199763 0.432625902 new positions in cart coord (alat unit) C 0.655606077 0.568544224 1.067741951 C 0.884344569 0.698158406 0.213305466 C 0.371040682 1.201549790 1.494889036 C 0.142139540 0.065391029 0.641031737 N 0.885201223 0.740718497 1.068140770 N 0.654787960 0.526033740 0.213707324 N 0.141413881 0.107469591 1.494639472 N 0.371793635 1.159539317 0.640536596 O 0.012361233 0.724189622 0.885011177 O 0.908812748 0.896552971 1.247509338 O 0.500923498 0.542316350 0.030595986 O 0.631283310 0.370498835 0.393384740 O 1.014074514 0.090921577 1.677631696 O 0.117820864 0.263295124 1.315192048 O 0.525583126 1.175390836 0.823684944 O 0.395490568 1.004251052 0.460702699 H 0.595157023 0.538553733 1.267158668 H 0.504823767 0.670828075 0.959955863 H 0.706531631 0.389499689 0.969536090 H 0.944861221 0.727826364 0.412782166 H 0.008447744 0.595985901 0.105269843 H 0.833542904 0.877473780 0.115269966 H 0.431201593 1.171963035 1.295346101 H 0.521784343 0.037531763 1.602703864 H 0.320259747 1.022313955 1.592887196 H 0.081809864 0.094870387 0.441578890 H 1.018219142 1.229296116 0.749144319 H 0.192804243 0.244643147 0.739063899 Ekin = 0.00024535 Ryd T = 22.0 K Etot = -393.60463666 second order charge density extrapolation NEW K-POINTS 0.2435013 0.1974324 0.1463312 0.5000000 0.2435165 0.1974340 -0.1463583 0.5000000 0.2435024 -0.1974353 0.1463333 0.5000000 0.2435176 -0.1974337 -0.1463562 0.5000000 extrapolated charge 96.03563, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1735.49 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.96E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1737.84 secs total energy = -393.60485290 ryd estimated scf accuracy < 0.00005135 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.35E-08, avg # of iterations = 3.8 total cpu time spent up to now is 1740.33 secs total energy = -393.60490216 ryd estimated scf accuracy < 0.00014230 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.35E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1742.24 secs total energy = -393.60491350 ryd estimated scf accuracy < 0.00001420 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1743.79 secs total energy = -393.60491085 ryd estimated scf accuracy < 0.00000768 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.00E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1745.77 secs total energy = -393.60491253 ryd estimated scf accuracy < 0.00000153 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1747.52 secs total energy = -393.60491275 ryd estimated scf accuracy < 0.00000034 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.51E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1749.16 secs total energy = -393.60491279 ryd estimated scf accuracy < 0.00000003 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.11E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1751.22 secs total energy = -393.60491280 ryd estimated scf accuracy < 7.1E-09 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.37E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1753.04 secs total energy = -393.60491280 ryd estimated scf accuracy < 3.1E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.22E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1754.77 secs total energy = -393.60491280 ryd estimated scf accuracy < 4.0E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.18E-13, avg # of iterations = 3.0 total cpu time spent up to now is 1756.55 secs total energy = -393.60491280 ryd estimated scf accuracy < 1.8E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.88E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1758.90 secs total energy = -393.60491280 ryd estimated scf accuracy < 2.5E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.88E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1760.65 secs End of self-consistent calculation ! total energy = -393.60491280 ryd estimated scf accuracy < 4.0E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00050576 0.00078893 0.00024362 atom 2 type 1 force = -0.00028865 -0.00000140 -0.00003232 atom 3 type 1 force = -0.00095245 0.00077445 -0.00020968 atom 4 type 1 force = 0.00067488 -0.00085192 0.00023580 atom 5 type 3 force = 0.00080833 0.00028111 0.00001433 atom 6 type 3 force = -0.00107537 -0.00028000 0.00012998 atom 7 type 3 force = -0.00132734 0.00047830 -0.00040532 atom 8 type 3 force = 0.00115568 -0.00047399 -0.00016039 atom 9 type 4 force = 0.00019793 -0.00086209 -0.00135010 atom 10 type 4 force = 0.00065527 -0.00064876 0.00148421 atom 11 type 4 force = 0.00027597 0.00045794 -0.00076740 atom 12 type 4 force = -0.00103198 0.00080877 0.00103343 atom 13 type 4 force = 0.00032400 -0.00079493 0.00124513 atom 14 type 4 force = -0.00045517 -0.00092604 -0.00104462 atom 15 type 4 force = -0.00007075 0.00100448 0.00150420 atom 16 type 4 force = 0.00057946 0.00085099 -0.00154384 atom 17 type 2 force = 0.00072243 0.00054986 -0.00003712 atom 18 type 2 force = 0.00035400 0.00041936 0.00017848 atom 19 type 2 force = -0.00016519 0.00020944 -0.00000544 atom 20 type 2 force = -0.00073657 -0.00052349 -0.00027417 atom 21 type 2 force = -0.00048808 -0.00042716 0.00025667 atom 22 type 2 force = 0.00021913 -0.00096142 0.00036784 atom 23 type 2 force = -0.00047006 0.00038213 0.00001173 atom 24 type 2 force = -0.00015992 0.00045882 -0.00011185 atom 25 type 2 force = 0.00011470 0.00042716 -0.00006439 atom 26 type 2 force = 0.00030229 -0.00029615 -0.00023899 atom 27 type 2 force = 0.00033714 -0.00038725 -0.00033471 atom 28 type 2 force = -0.00000544 -0.00045714 -0.00012507 Total force = 0.005949 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.50 0.00001121 0.00000066 -0.00000026 1.65 0.10 -0.04 0.00000066 0.00001973 0.00000096 0.10 2.90 0.14 -0.00000026 0.00000096 0.00002006 -0.04 0.14 2.95 Entering Dynamics; it = 51 time = 0.07260 pico-seconds new lattice vectors (alat unit) : 1.026927815 0.000006619 0.000052525 0.000007964 1.266335291 0.000008384 0.000086319 0.000011451 1.708371195 new unit-cell volume = 2087.4577 (a.u.)^3 new positions in cryst coord C 0.638541069 0.449007550 0.625015796 C 0.861370895 0.551356570 0.124835376 C 0.361222250 0.948969781 0.875047028 C 0.138498585 0.051554531 0.375259573 N 0.862172261 0.584967448 0.625237918 N 0.637764634 0.415422727 0.125078887 N 0.137652603 0.084870222 0.874923734 N 0.362118210 0.915721518 0.374940995 O 0.012000206 0.571890922 0.518037511 O 0.885176648 0.708013048 0.730267039 O 0.487926058 0.428298660 0.017876875 O 0.614839108 0.292614930 0.230279172 O 0.987672034 0.071776957 0.982039615 O 0.114681040 0.207903633 0.769861680 O 0.511890946 0.928267281 0.482174862 O 0.385217081 0.793113744 0.269638844 H 0.579810719 0.425412397 0.741737293 H 0.491750797 0.529850863 0.561945914 H 0.688100543 0.307634249 0.567521991 H 0.920171753 0.574707656 0.241576956 H 0.008119671 0.470595575 0.061652408 H 0.811942498 0.692795877 0.067496585 H 0.419671788 0.925710586 0.758256613 H 0.508118044 0.029737035 0.938156977 H 0.311893140 0.807443834 0.932419293 H 0.079798259 0.074812883 0.258420259 H 0.991845394 0.970720116 0.438438646 H 0.187759308 0.193109647 0.432607680 new positions in cart coord (alat unit) C 0.655793111 0.568605490 1.067796285 C 0.884580897 0.698209413 0.213315026 C 0.371032267 1.201726335 1.494932066 C 0.142260852 0.065290536 0.641090352 N 0.885447305 0.740777790 1.068188638 N 0.654952347 0.526070113 0.213718149 N 0.141435486 0.107485086 1.494702447 N 0.371908920 1.159617165 0.640565092 O 0.012372616 0.724211669 0.885005787 O 0.909081195 0.896596131 1.247619603 O 0.501069795 0.542373142 0.030569558 O 0.631417589 0.370555319 0.393437052 O 1.014353224 0.090911477 1.677740669 O 0.117837259 0.263285282 1.315217285 O 0.525724065 1.175506527 0.823768315 O 0.395619727 1.004353561 0.460670117 H 0.595491169 0.538727063 1.267196647 H 0.505045297 0.670978537 0.960042483 H 0.706681025 0.389579159 0.969576944 H 0.944975397 0.727781444 0.412756262 H 0.008347386 0.595932544 0.105329569 H 0.833817679 0.877318016 0.115357677 H 0.431045456 1.172271444 1.295413560 H 0.521881770 0.037671163 1.602747295 H 0.320378657 1.022507363 1.592941413 H 0.081969954 0.094741681 0.441482546 H 1.018599199 1.229268726 0.749076189 H 0.192854136 0.244547758 0.739065980 Ekin = 0.00013365 Ryd T = 21.5 K Etot = -393.60477915 second order charge density extrapolation NEW K-POINTS 0.2434358 0.1974176 0.1463246 0.5000000 0.2434508 0.1974195 -0.1463518 0.5000000 0.2434384 -0.1974226 0.1463272 0.5000000 0.2434533 -0.1974206 -0.1463492 0.5000000 extrapolated charge 96.03979, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1766.07 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.45E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1768.42 secs total energy = -393.60487767 ryd estimated scf accuracy < 0.00004489 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.68E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1770.79 secs total energy = -393.60493746 ryd estimated scf accuracy < 0.00014653 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.68E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1772.45 secs total energy = -393.60494293 ryd estimated scf accuracy < 0.00001934 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1773.80 secs total energy = -393.60494206 ryd estimated scf accuracy < 0.00000420 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.38E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1775.64 secs total energy = -393.60494345 ryd estimated scf accuracy < 0.00000011 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1777.61 secs total energy = -393.60494346 ryd estimated scf accuracy < 0.00000006 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.00E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1779.40 secs total energy = -393.60494346 ryd estimated scf accuracy < 0.00000004 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.65E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1781.13 secs total energy = -393.60494346 ryd estimated scf accuracy < 8.0E-09 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.33E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1782.93 secs total energy = -393.60494346 ryd estimated scf accuracy < 2.7E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.77E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1784.60 secs total energy = -393.60494346 ryd estimated scf accuracy < 2.9E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.98E-13, avg # of iterations = 3.0 total cpu time spent up to now is 1786.45 secs total energy = -393.60494346 ryd estimated scf accuracy < 2.2E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.25E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1788.48 secs total energy = -393.60494346 ryd estimated scf accuracy < 1.2E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.30E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1790.29 secs End of self-consistent calculation ! total energy = -393.60494346 ryd estimated scf accuracy < 3.4E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00086285 0.00124538 -0.00010919 atom 2 type 1 force = -0.00050445 -0.00152440 0.00022609 atom 3 type 1 force = -0.00042907 0.00130971 0.00043348 atom 4 type 1 force = 0.00041671 -0.00073383 -0.00099120 atom 5 type 3 force = 0.00123537 0.00037105 -0.00022358 atom 6 type 3 force = -0.00126892 -0.00029926 0.00000102 atom 7 type 3 force = -0.00176435 0.00062178 -0.00005501 atom 8 type 3 force = 0.00166334 -0.00073876 0.00009535 atom 9 type 4 force = -0.00035712 -0.00069499 -0.00062319 atom 10 type 4 force = 0.00064759 -0.00102250 0.00094199 atom 11 type 4 force = 0.00062856 0.00038091 -0.00032832 atom 12 type 4 force = -0.00099840 0.00104022 0.00070796 atom 13 type 4 force = 0.00060601 -0.00064318 0.00077684 atom 14 type 4 force = -0.00055345 -0.00101142 -0.00081673 atom 15 type 4 force = -0.00046208 0.00082019 0.00086897 atom 16 type 4 force = 0.00066034 0.00110629 -0.00109850 atom 17 type 2 force = 0.00048646 0.00038787 0.00038750 atom 18 type 2 force = 0.00032902 0.00036675 0.00019576 atom 19 type 2 force = -0.00014712 0.00010665 -0.00004416 atom 20 type 2 force = -0.00050807 -0.00038336 0.00021712 atom 21 type 2 force = -0.00035311 -0.00044299 0.00019537 atom 22 type 2 force = -0.00009541 0.00029968 -0.00030789 atom 23 type 2 force = -0.00018771 0.00018239 -0.00047537 atom 24 type 2 force = -0.00062756 0.00017405 -0.00045724 atom 25 type 2 force = 0.00002456 0.00019275 0.00002723 atom 26 type 2 force = 0.00048916 -0.00035155 0.00058406 atom 27 type 2 force = 0.00016860 -0.00050633 -0.00015607 atom 28 type 2 force = 0.00003824 -0.00025309 0.00002771 Total force = 0.006110 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.38 0.00001031 -0.00000040 -0.00000085 1.52 -0.06 -0.12 -0.00000040 0.00002048 0.00000011 -0.06 3.01 0.02 -0.00000085 0.00000011 0.00001766 -0.12 0.02 2.60 Entering Dynamics; it = 52 time = 0.07405 pico-seconds new lattice vectors (alat unit) : 1.027213042 0.000005144 0.000051043 0.000006189 1.266442400 0.000010056 0.000083884 0.000013735 1.708459597 new unit-cell volume = 2088.3221 (a.u.)^3 new positions in cryst coord C 0.638559452 0.449029017 0.625014142 C 0.861366621 0.551345130 0.124836661 C 0.361189530 0.949054448 0.875068219 C 0.138520854 0.051522020 0.375225790 N 0.862188968 0.584971483 0.625235985 N 0.637744179 0.415418837 0.125078807 N 0.137625229 0.084878041 0.874923477 N 0.362141834 0.915712967 0.374941968 O 0.011980921 0.571861591 0.518018372 O 0.885205088 0.707976208 0.730291643 O 0.487951526 0.428310942 0.017869258 O 0.614799762 0.292648480 0.230295800 O 0.987696211 0.071756508 0.982057750 O 0.114659603 0.207871883 0.769842856 O 0.511869485 0.928297430 0.482198273 O 0.385245116 0.793152017 0.269611104 H 0.579967715 0.425514432 0.741818629 H 0.491866474 0.529955233 0.561987659 H 0.688040325 0.307668503 0.567510677 H 0.920016013 0.574611807 0.241622800 H 0.008000901 0.470472116 0.061692110 H 0.811932732 0.692824333 0.067480975 H 0.419605587 0.925764104 0.758143181 H 0.507996737 0.029758841 0.938103784 H 0.311908813 0.807550567 0.932431705 H 0.079874327 0.074769537 0.258480815 H 0.991908397 0.970557919 0.438403699 H 0.187779889 0.193005792 0.432617834 new positions in cart coord (alat unit) C 0.655991805 0.568681256 1.067848518 C 0.884820911 0.698252996 0.213327902 C 0.371097874 1.201936671 1.495046676 C 0.142322222 0.065255537 0.641065691 N 0.885707820 0.740845712 1.068240311 N 0.655112202 0.526109028 0.213728818 N 0.141444347 0.107505875 1.494779290 N 0.372033934 1.159704741 0.640600897 O 0.012353951 0.724236943 0.885019821 O 0.909359852 0.896625672 1.247726069 O 0.501234321 0.542433893 0.030558118 O 0.631551463 0.370628769 0.393485393 O 1.014657252 0.090894054 1.677857124 O 0.117845704 0.263268930 1.315253358 O 0.525845205 1.175644482 0.823851729 O 0.395756332 1.004487029 0.460647319 H 0.595815261 0.538902692 1.267401037 H 0.505302079 0.671168027 0.960163644 H 0.706813505 0.389655772 0.969607276 H 0.945076272 0.727720808 0.412855530 H 0.008226717 0.595826725 0.105403617 H 0.834037841 0.877427214 0.115336930 H 0.431093658 1.172439486 1.295287721 H 0.521899750 0.037703357 1.602738641 H 0.320480015 1.022730690 1.593045936 H 0.082070095 0.094695273 0.441608857 H 1.018944024 1.229166825 0.749055398 H 0.192927435 0.244437627 0.739121616 Ekin = 0.00015873 Ryd T = 21.1 K Etot = -393.60478473 second order charge density extrapolation NEW K-POINTS 0.2433687 0.1974010 0.1463171 0.5000000 0.2433833 0.1974033 -0.1463442 0.5000000 0.2433707 -0.1974057 0.1463203 0.5000000 0.2433852 -0.1974034 -0.1463410 0.5000000 extrapolated charge 96.04256, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1795.71 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.45E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1798.09 secs total energy = -393.60489271 ryd estimated scf accuracy < 0.00005678 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.91E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1800.44 secs total energy = -393.60496440 ryd estimated scf accuracy < 0.00016946 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.91E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1802.09 secs total energy = -393.60496901 ryd estimated scf accuracy < 0.00002144 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1803.74 secs total energy = -393.60497178 ryd estimated scf accuracy < 0.00000104 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1805.53 secs total energy = -393.60497194 ryd estimated scf accuracy < 0.00000014 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1807.54 secs total energy = -393.60497193 ryd estimated scf accuracy < 0.00000013 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 3.8 total cpu time spent up to now is 1809.23 secs total energy = -393.60497195 ryd estimated scf accuracy < 0.00000002 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.13E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1811.36 secs total energy = -393.60497195 ryd estimated scf accuracy < 7.2E-09 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.46E-12, avg # of iterations = 3.8 total cpu time spent up to now is 1813.07 secs total energy = -393.60497195 ryd estimated scf accuracy < 2.7E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.85E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1814.79 secs total energy = -393.60497195 ryd estimated scf accuracy < 6.6E-11 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.90E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1817.04 secs total energy = -393.60497195 ryd estimated scf accuracy < 2.3E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.40E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1818.96 secs End of self-consistent calculation ! total energy = -393.60497195 ryd estimated scf accuracy < 7.7E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00099652 0.00143599 0.00063060 atom 2 type 1 force = -0.00095821 -0.00141915 0.00029721 atom 3 type 1 force = -0.00058936 0.00076218 -0.00150459 atom 4 type 1 force = 0.00051447 -0.00144817 0.00035447 atom 5 type 3 force = 0.00138854 0.00026319 -0.00037123 atom 6 type 3 force = -0.00128572 -0.00016184 -0.00008510 atom 7 type 3 force = -0.00174463 0.00067699 0.00012371 atom 8 type 3 force = 0.00170577 -0.00062353 0.00005613 atom 9 type 4 force = -0.00061437 -0.00052123 -0.00020709 atom 10 type 4 force = 0.00068703 -0.00120042 0.00060208 atom 11 type 4 force = 0.00075297 0.00030211 -0.00012734 atom 12 type 4 force = -0.00098363 0.00113204 0.00053971 atom 13 type 4 force = 0.00074105 -0.00051852 0.00043843 atom 14 type 4 force = -0.00067840 -0.00108414 -0.00062644 atom 15 type 4 force = -0.00076692 0.00064094 0.00041198 atom 16 type 4 force = 0.00077367 0.00120447 -0.00077551 atom 17 type 2 force = 0.00054561 0.00036289 -0.00025623 atom 18 type 2 force = 0.00017613 0.00036339 0.00015444 atom 19 type 2 force = -0.00013800 0.00007411 -0.00003343 atom 20 type 2 force = -0.00044909 -0.00030299 -0.00000169 atom 21 type 2 force = -0.00024592 -0.00034604 0.00015455 atom 22 type 2 force = 0.00009845 -0.00014820 -0.00007277 atom 23 type 2 force = -0.00057323 0.00036252 0.00096989 atom 24 type 2 force = -0.00007649 0.00063387 -0.00005745 atom 25 type 2 force = -0.00000951 0.00002575 0.00008255 atom 26 type 2 force = 0.00024868 -0.00020884 -0.00039799 atom 27 type 2 force = 0.00051183 -0.00016233 -0.00039733 atom 28 type 2 force = -0.00002723 -0.00009502 0.00009844 Total force = 0.006295 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.15 0.00000956 -0.00000042 0.00000019 1.41 -0.06 0.03 -0.00000042 0.00001983 0.00000024 -0.06 2.92 0.04 0.00000019 0.00000024 0.00001438 0.03 0.04 2.12 Entering Dynamics; it = 53 time = 0.07550 pico-seconds new lattice vectors (alat unit) : 1.027509069 0.000004746 0.000051315 0.000005711 1.266567680 0.000011904 0.000084331 0.000016259 1.708557763 new unit-cell volume = 2089.2506 (a.u.)^3 new positions in cryst coord C 0.638583161 0.449056757 0.625023713 C 0.861350460 0.551326571 0.124839619 C 0.361176789 0.949066985 0.875047331 C 0.138534955 0.051489266 0.375232709 N 0.862215395 0.584975419 0.625231657 N 0.637714520 0.415415939 0.125077566 N 0.137586165 0.084890409 0.874925273 N 0.362178081 0.915702334 0.374942656 O 0.011943787 0.571836338 0.518011154 O 0.885239046 0.707927850 0.730309357 O 0.487984519 0.428321592 0.017866033 O 0.614754938 0.292690529 0.230310533 O 0.987733378 0.071735558 0.982070741 O 0.114629759 0.207833226 0.769826438 O 0.511827486 0.928325568 0.482211472 O 0.385283276 0.793200253 0.269588315 H 0.580124689 0.425598364 0.741768178 H 0.491954722 0.530107547 0.562035260 H 0.687961824 0.307702393 0.567499302 H 0.919810556 0.574499740 0.241620177 H 0.007866710 0.470317908 0.061743212 H 0.811940680 0.692812576 0.067481141 H 0.419571424 0.925780789 0.758185687 H 0.507993227 0.029849521 0.938102010 H 0.311901098 0.807563788 0.932469252 H 0.079882511 0.074763172 0.258459575 H 0.992060396 0.970524844 0.438332950 H 0.187757375 0.192947601 0.432664930 new positions in cart coord (alat unit) C 0.656205262 0.568773967 1.067927232 C 0.885059085 0.698298533 0.213346464 C 0.371191639 1.202073510 1.495098741 C 0.142377860 0.065221399 0.641114480 N 0.885990204 0.740925217 1.068295609 N 0.655270373 0.526157463 0.213739916 N 0.141445300 0.107534326 1.494868438 N 0.372178111 1.159806795 0.640640671 O 0.012319299 0.724277903 0.885059398 O 0.909656778 0.896654610 1.247829574 O 0.501412471 0.542500892 0.030555289 O 0.631687367 0.370719026 0.393533880 O 1.014988232 0.090878594 1.677976127 O 0.117849224 0.263247907 1.315301293 O 0.525953350 1.175797430 0.823923468 O 0.395909324 1.004648016 0.460636421 H 0.596148363 0.539063946 1.267388614 H 0.505538362 0.671428559 0.960301261 H 0.706936627 0.389738398 0.969644303 H 0.945137344 0.727651097 0.412876068 H 0.008091009 0.595690503 0.105497847 H 0.834286059 0.877498967 0.115345338 H 0.431182668 1.172578344 1.295436591 H 0.522046929 0.037824102 1.602827894 H 0.320564454 1.022850834 1.593203198 H 0.082102227 0.094697199 0.441598102 H 1.019393560 1.229247235 0.748979624 H 0.192959994 0.244389121 0.739244956 Ekin = 0.00015825 Ryd T = 20.7 K Etot = -393.60481371 second order charge density extrapolation NEW K-POINTS 0.2432986 0.1973814 0.1463084 0.5000000 0.2433133 0.1973841 -0.1463361 0.5000000 0.2433005 -0.1973863 0.1463121 0.5000000 0.2433151 -0.1973836 -0.1463324 0.5000000 extrapolated charge 96.04514, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1824.38 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.13E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1826.75 secs total energy = -393.60491070 ryd estimated scf accuracy < 0.00006343 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.61E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1829.09 secs total energy = -393.60499134 ryd estimated scf accuracy < 0.00019496 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.61E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1830.74 secs total energy = -393.60499693 ryd estimated scf accuracy < 0.00002467 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.57E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1832.37 secs total energy = -393.60499980 ryd estimated scf accuracy < 0.00000136 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1834.28 secs total energy = -393.60500011 ryd estimated scf accuracy < 0.00000008 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.61E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1836.39 secs total energy = -393.60500011 ryd estimated scf accuracy < 0.00000009 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.61E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1838.13 secs total energy = -393.60500012 ryd estimated scf accuracy < 0.00000002 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.30E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1840.08 secs total energy = -393.60500012 ryd estimated scf accuracy < 3.9E-09 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.03E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1841.86 secs total energy = -393.60500013 ryd estimated scf accuracy < 1.9E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.99E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1843.56 secs total energy = -393.60500013 ryd estimated scf accuracy < 7.5E-11 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.76E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1845.72 secs total energy = -393.60500013 ryd estimated scf accuracy < 1.1E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.20E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1847.70 secs End of self-consistent calculation ! total energy = -393.60500013 ryd estimated scf accuracy < 6.7E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00122899 0.00187406 -0.00025680 atom 2 type 1 force = -0.00144922 -0.00168133 -0.00003056 atom 3 type 1 force = -0.00062501 0.00102612 -0.00024920 atom 4 type 1 force = 0.00111226 -0.00108463 -0.00036758 atom 5 type 3 force = 0.00127083 0.00003617 -0.00033356 atom 6 type 3 force = -0.00120832 0.00000826 -0.00009833 atom 7 type 3 force = -0.00134964 0.00034953 0.00006475 atom 8 type 3 force = 0.00140774 -0.00035414 0.00002073 atom 9 type 4 force = -0.00061930 -0.00039694 -0.00011390 atom 10 type 4 force = 0.00073192 -0.00122274 0.00045750 atom 11 type 4 force = 0.00074786 0.00023734 -0.00007691 atom 12 type 4 force = -0.00097707 0.00116207 0.00044261 atom 13 type 4 force = 0.00077204 -0.00038734 0.00028456 atom 14 type 4 force = -0.00078321 -0.00106306 -0.00050715 atom 15 type 4 force = -0.00076970 0.00048467 0.00024446 atom 16 type 4 force = 0.00086340 0.00121643 -0.00061716 atom 17 type 2 force = 0.00025957 0.00019272 0.00055123 atom 18 type 2 force = 0.00029610 0.00016912 0.00024184 atom 19 type 2 force = -0.00014660 0.00014100 -0.00003790 atom 20 type 2 force = -0.00020683 -0.00014089 0.00036280 atom 21 type 2 force = -0.00015706 -0.00021496 0.00011944 atom 22 type 2 force = 0.00020710 -0.00031394 -0.00002102 atom 23 type 2 force = -0.00046656 0.00028141 0.00037921 atom 24 type 2 force = -0.00059253 0.00028325 -0.00039325 atom 25 type 2 force = 0.00012792 0.00038172 -0.00013921 atom 26 type 2 force = 0.00044265 -0.00024851 0.00001575 atom 27 type 2 force = -0.00005940 -0.00055913 0.00004636 atom 28 type 2 force = -0.00005794 -0.00017625 0.00001128 Total force = 0.006036 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.06 0.00000885 -0.00000014 -0.00000070 1.30 -0.02 -0.10 -0.00000014 0.00001860 0.00000010 -0.02 2.74 0.02 -0.00000070 0.00000010 0.00001463 -0.10 0.02 2.15 Entering Dynamics; it = 54 time = 0.07696 pico-seconds new lattice vectors (alat unit) : 1.027815105 0.000004220 0.000050770 0.000005077 1.266710005 0.000013822 0.000083435 0.000018879 1.708665863 new unit-cell volume = 2090.2400 (a.u.)^3 new positions in cryst coord C 0.638614571 0.449095747 0.625019067 C 0.861320281 0.551298488 0.124838977 C 0.361158167 0.949092045 0.875043909 C 0.138568631 0.051463670 0.375225575 N 0.862250886 0.584976025 0.625226049 N 0.637676474 0.415416315 0.125075688 N 0.137536316 0.084900683 0.874926687 N 0.362225170 0.915692896 0.374943051 O 0.011898930 0.571813043 0.518006233 O 0.885279818 0.707872471 0.730324631 O 0.488023036 0.428331481 0.017863673 O 0.614704182 0.292739680 0.230324352 O 0.987780028 0.071716644 0.982081014 O 0.114590520 0.207790055 0.769811232 O 0.511775435 0.928352105 0.482221348 O 0.385331185 0.793255066 0.269567788 H 0.580150758 0.425614676 0.741815453 H 0.492115193 0.530178403 0.562114095 H 0.687886138 0.307762386 0.567487482 H 0.919731761 0.574455969 0.241711564 H 0.007718947 0.470153391 0.061811429 H 0.811969888 0.692776631 0.067479969 H 0.419471299 0.925829582 0.758229728 H 0.507897469 0.029878764 0.938063852 H 0.311911234 0.807587603 0.932461913 H 0.079934493 0.074740405 0.258464661 H 0.992044550 0.970470271 0.438340325 H 0.187726840 0.192872279 0.432667576 new positions in cart coord (alat unit) C 0.656432131 0.568888571 1.067987374 C 0.885291210 0.698341302 0.213359447 C 0.371281648 1.202242433 1.495189111 C 0.142454500 0.065197214 0.641142878 N 0.886289620 0.741010425 1.068354269 N 0.655426057 0.526217055 0.213750675 N 0.141435333 0.107561642 1.494965518 N 0.372336434 1.159925959 0.640683439 O 0.012276023 0.724331133 0.885108074 O 0.909968498 0.896686665 1.247935496 O 0.501601113 0.542574169 0.030553746 O 0.631822947 0.370823224 0.393582612 O 1.015337537 0.090866900 1.678099444 O 0.117843152 0.263224758 1.315358862 O 0.526055470 1.175964163 0.823993970 O 0.396075731 1.004830843 0.460631804 H 0.596351767 0.539146821 1.267550079 H 0.505853021 0.671594976 0.960497478 H 0.707068674 0.389859310 0.969685666 H 0.945337281 0.727677568 0.413058933 H 0.007941195 0.595549204 0.105621969 H 0.834564063 0.877551791 0.115351518 H 0.431206901 1.172773679 1.295595346 H 0.522103109 0.037867582 1.602863880 H 0.320668978 1.022998217 1.593292837 H 0.082179824 0.094679636 0.441634834 H 1.019679873 1.229316863 0.749040930 H 0.192985561 0.244322206 0.739296513 Ekin = 0.00016431 Ryd T = 20.4 K Etot = -393.60483581 second order charge density extrapolation NEW K-POINTS 0.2432264 0.1973591 0.1462989 0.5000000 0.2432408 0.1973623 -0.1463270 0.5000000 0.2432280 -0.1973642 0.1463033 0.5000000 0.2432424 -0.1973610 -0.1463227 0.5000000 extrapolated charge 96.04767, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1853.23 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.85E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1855.60 secs total energy = -393.60492897 ryd estimated scf accuracy < 0.00006927 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.22E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1857.93 secs total energy = -393.60501850 ryd estimated scf accuracy < 0.00021726 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.22E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1859.58 secs total energy = -393.60502660 ryd estimated scf accuracy < 0.00002780 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.90E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1861.03 secs total energy = -393.60502692 ryd estimated scf accuracy < 0.00000462 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.81E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1862.86 secs total energy = -393.60502801 ryd estimated scf accuracy < 0.00000011 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1864.90 secs total energy = -393.60502805 ryd estimated scf accuracy < 0.00000002 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1867.05 secs total energy = -393.60502805 ryd estimated scf accuracy < 0.00000005 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1868.90 secs total energy = -393.60502805 ryd estimated scf accuracy < 1.6E-09 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.64E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1870.97 secs total energy = -393.60502805 ryd estimated scf accuracy < 6.3E-10 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.57E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1872.74 secs total energy = -393.60502805 ryd estimated scf accuracy < 1.2E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.27E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1874.51 secs End of self-consistent calculation ! total energy = -393.60502805 ryd estimated scf accuracy < 5.6E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00149714 0.00168712 0.00078318 atom 2 type 1 force = -0.00146326 -0.00175217 0.00100445 atom 3 type 1 force = -0.00120646 0.00105677 0.00016114 atom 4 type 1 force = 0.00072951 -0.00171357 -0.00005790 atom 5 type 3 force = 0.00098721 -0.00016432 -0.00015024 atom 6 type 3 force = -0.00101999 0.00018076 0.00004586 atom 7 type 3 force = -0.00087328 0.00005422 0.00002698 atom 8 type 3 force = 0.00090311 -0.00004429 -0.00005014 atom 9 type 4 force = -0.00050539 -0.00030580 -0.00014354 atom 10 type 4 force = 0.00078885 -0.00121819 0.00035285 atom 11 type 4 force = 0.00066208 0.00019141 -0.00011692 atom 12 type 4 force = -0.00098734 0.00116103 0.00036783 atom 13 type 4 force = 0.00065407 -0.00026871 0.00025162 atom 14 type 4 force = -0.00087744 -0.00104009 -0.00042593 atom 15 type 4 force = -0.00063476 0.00034699 0.00023547 atom 16 type 4 force = 0.00095872 0.00116561 -0.00054073 atom 17 type 2 force = 0.00050916 0.00029363 -0.00010198 atom 18 type 2 force = -0.00019076 0.00046815 -0.00012873 atom 19 type 2 force = -0.00008593 0.00004903 -0.00010738 atom 20 type 2 force = -0.00045916 -0.00023906 -0.00058936 atom 21 type 2 force = -0.00000848 -0.00014219 0.00002706 atom 22 type 2 force = 0.00025765 -0.00034938 -0.00004973 atom 23 type 2 force = -0.00030947 0.00019311 -0.00017654 atom 24 type 2 force = -0.00043536 0.00040982 -0.00022974 atom 25 type 2 force = 0.00015040 0.00047474 -0.00016397 atom 26 type 2 force = 0.00045858 -0.00025560 -0.00003486 atom 27 type 2 force = 0.00047648 -0.00028073 -0.00030562 atom 28 type 2 force = 0.00002408 0.00004170 0.00011689 Total force = 0.005999 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.98 0.00000848 -0.00000049 -0.00000034 1.25 -0.07 -0.05 -0.00000049 0.00001835 0.00000040 -0.07 2.70 0.06 -0.00000034 0.00000040 0.00001363 -0.05 0.06 2.00 Entering Dynamics; it = 55 time = 0.07841 pico-seconds new lattice vectors (alat unit) : 1.028130737 0.000003236 0.000049964 0.000003893 1.266869153 0.000016019 0.000082110 0.000021879 1.708783216 new unit-cell volume = 2091.2882 (a.u.)^3 new positions in cryst coord C 0.638658842 0.449135724 0.625033761 C 0.861284337 0.551263464 0.124854687 C 0.361122884 0.949116604 0.875047022 C 0.138590432 0.051420292 0.375224763 N 0.862292751 0.584970116 0.625222306 N 0.637632654 0.415422833 0.125076987 N 0.137479748 0.084903272 0.874927727 N 0.362278834 0.915691040 0.374941179 O 0.011851329 0.571789565 0.517998000 O 0.885328529 0.707811318 0.730337709 O 0.488065384 0.428341433 0.017859115 O 0.614646473 0.292794910 0.230337287 O 0.987831662 0.071699422 0.982093041 O 0.114541760 0.207743145 0.769797026 O 0.511718724 0.928377322 0.482234115 O 0.385390423 0.793313533 0.269547691 H 0.580215101 0.425644222 0.741801800 H 0.492096633 0.530203440 0.562106169 H 0.687829579 0.307787871 0.567443304 H 0.919705346 0.574445243 0.241685016 H 0.007708643 0.469960595 0.061837809 H 0.812026333 0.692714927 0.067473223 H 0.419389029 0.925871433 0.758195113 H 0.507781492 0.029971103 0.938027776 H 0.311935315 0.807649601 0.932446108 H 0.080029914 0.074697246 0.258459807 H 0.992103146 0.970450107 0.438317640 H 0.187729353 0.192876804 0.432672028 new positions in cart coord (alat unit) C 0.656677856 0.569011936 1.068086305 C 0.885525298 0.698384197 0.213401457 C 0.371357083 1.202426862 1.495298911 C 0.142520093 0.065151440 0.641185526 N 0.886603296 0.741097065 1.068421837 N 0.655581618 0.526291172 0.213767969 N 0.141419326 0.107580923 1.495070044 N 0.372504356 1.160070109 0.640725963 O 0.012229474 0.724393934 0.885156039 O 0.910296197 0.896723169 1.248044391 O 0.501798156 0.542654518 0.030548603 O 0.631956984 0.370939869 0.393631891 O 1.015701014 0.090858470 1.678234609 O 0.117827921 0.263200596 1.315425289 O 0.526156960 1.176144798 0.824074001 O 0.396256961 1.005031589 0.460630533 H 0.596599546 0.539253643 1.267614273 H 0.505987892 0.671712274 0.960550668 H 0.707226524 0.389941600 0.969676891 H 0.945599417 0.727755222 0.413042452 H 0.007932400 0.595379959 0.105675323 H 0.834877469 0.877583277 0.115348780 H 0.431252611 1.172975904 1.295626869 H 0.522142898 0.037991632 1.602911970 H 0.320789993 1.023207777 1.593376783 H 0.082302727 0.094637551 0.441656975 H 1.020051507 1.229446105 0.749054942 H 0.193046595 0.244359748 0.739355169 Ekin = 0.00018213 Ryd T = 20.0 K Etot = -393.60484592 second order charge density extrapolation NEW K-POINTS 0.2431520 0.1973343 0.1462887 0.5000000 0.2431662 0.1973380 -0.1463171 0.5000000 0.2431532 -0.1973395 0.1462938 0.5000000 0.2431675 -0.1973358 -0.1463121 0.5000000 extrapolated charge 96.05016, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1879.94 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.75E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1882.30 secs total energy = -393.60494654 ryd estimated scf accuracy < 0.00007775 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.10E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1884.65 secs total energy = -393.60504653 ryd estimated scf accuracy < 0.00023913 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.10E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1886.29 secs total energy = -393.60505565 ryd estimated scf accuracy < 0.00003046 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.17E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1887.71 secs total energy = -393.60505592 ryd estimated scf accuracy < 0.00000535 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.57E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1889.54 secs total energy = -393.60505704 ryd estimated scf accuracy < 0.00000022 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.29E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1891.54 secs total energy = -393.60505707 ryd estimated scf accuracy < 0.00000004 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.58E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1893.65 secs total energy = -393.60505708 ryd estimated scf accuracy < 0.00000007 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.58E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1895.35 secs total energy = -393.60505709 ryd estimated scf accuracy < 4.0E-09 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.21E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1897.17 secs total energy = -393.60505709 ryd estimated scf accuracy < 1.1E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.14E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1898.90 secs total energy = -393.60505709 ryd estimated scf accuracy < 2.1E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.16E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1900.72 secs total energy = -393.60505709 ryd estimated scf accuracy < 1.3E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.33E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1902.89 secs End of self-consistent calculation ! total energy = -393.60505709 ryd estimated scf accuracy < 5.6E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00122776 0.00163306 -0.00002215 atom 2 type 1 force = -0.00097107 -0.00240121 0.00024468 atom 3 type 1 force = -0.00126733 0.00141510 -0.00044650 atom 4 type 1 force = 0.00109857 -0.00129618 0.00003811 atom 5 type 3 force = 0.00060007 -0.00031599 -0.00006842 atom 6 type 3 force = -0.00073901 0.00034810 0.00018914 atom 7 type 3 force = -0.00042229 -0.00018601 -0.00008082 atom 8 type 3 force = 0.00041454 0.00018369 -0.00004049 atom 9 type 4 force = -0.00040047 -0.00022922 -0.00016151 atom 10 type 4 force = 0.00085318 -0.00120222 0.00029890 atom 11 type 4 force = 0.00060757 0.00016936 -0.00013824 atom 12 type 4 force = -0.00100818 0.00113326 0.00034510 atom 13 type 4 force = 0.00048957 -0.00016845 0.00026671 atom 14 type 4 force = -0.00095255 -0.00104303 -0.00031974 atom 15 type 4 force = -0.00048711 0.00022797 0.00020116 atom 16 type 4 force = 0.00104061 0.00114932 -0.00046454 atom 17 type 2 force = 0.00049359 0.00027258 0.00009797 atom 18 type 2 force = 0.00032209 0.00027661 0.00021390 atom 19 type 2 force = -0.00011806 0.00038775 0.00013797 atom 20 type 2 force = -0.00045698 -0.00024444 -0.00029011 atom 21 type 2 force = -0.00068707 0.00038431 0.00045525 atom 22 type 2 force = 0.00026873 -0.00033624 -0.00012624 atom 23 type 2 force = -0.00041299 0.00023672 0.00022454 atom 24 type 2 force = -0.00039528 0.00038716 -0.00018868 atom 25 type 2 force = 0.00009126 0.00024379 -0.00000403 atom 26 type 2 force = 0.00044701 -0.00025977 -0.00001215 atom 27 type 2 force = 0.00046059 -0.00036492 -0.00024607 atom 28 type 2 force = -0.00009674 -0.00040109 -0.00010375 Total force = 0.005798 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.83 0.00000703 0.00000010 -0.00000026 1.03 0.01 -0.04 0.00000010 0.00001724 -0.00000039 0.01 2.54 -0.06 -0.00000026 -0.00000039 0.00001302 -0.04 -0.06 1.92 Entering Dynamics; it = 56 time = 0.07986 pico-seconds new lattice vectors (alat unit) : 1.028454344 0.000003397 0.000048958 0.000004088 1.267044120 0.000014924 0.000080458 0.000020385 1.708909416 new unit-cell volume = 2092.3899 (a.u.)^3 new positions in cryst coord C 0.638708056 0.449189291 0.625032548 C 0.861256538 0.551205474 0.124858387 C 0.361084539 0.949151731 0.875038392 C 0.138635393 0.051378171 0.375225772 N 0.862332654 0.584952630 0.625219582 N 0.637590346 0.415439365 0.125083689 N 0.137432734 0.084885826 0.874922106 N 0.362325223 0.915708356 0.374938397 O 0.011802293 0.571766643 0.517985941 O 0.885385950 0.707745524 0.730349820 O 0.488111094 0.428351812 0.017852797 O 0.614580955 0.292854839 0.230350824 O 0.987883799 0.071684818 0.982110356 O 0.114484079 0.207691800 0.769785417 O 0.511658306 0.928400368 0.482249290 O 0.385460255 0.793376243 0.269528919 H 0.580322110 0.425692051 0.741816578 H 0.492131629 0.530219491 0.562120165 H 0.687813785 0.307833154 0.567456479 H 0.919622727 0.574409278 0.241656359 H 0.007664213 0.469982722 0.061855311 H 0.812108693 0.692631576 0.067449213 H 0.419301168 0.925912129 0.758227275 H 0.507626184 0.030094933 0.937983311 H 0.311972727 0.807729838 0.932446655 H 0.080167782 0.074632014 0.258457767 H 0.992198908 0.970387202 0.438287327 H 0.187721555 0.192851337 0.432666109 new positions in cart coord (alat unit) C 0.656934199 0.569157561 1.068161981 C 0.885775326 0.698407126 0.213422066 C 0.371433247 1.202636183 1.495393191 C 0.142610572 0.065106530 0.641234408 N 0.886922459 0.741176465 1.068494578 N 0.655744323 0.526384720 0.213794109 N 0.141414033 0.107572389 1.495170621 N 0.372668859 1.160251762 0.640767162 O 0.012182133 0.724464162 0.885200162 O 0.910640682 0.896762701 1.248155594 O 0.502003162 0.542742667 0.030539104 O 0.632088184 0.371066785 0.393683152 O 1.016072696 0.090851204 1.678387070 O 0.117804433 0.263170755 1.315502251 O 0.526259804 1.176335796 0.824159258 O 0.396453202 1.005249507 0.460631219 H 0.596896220 0.539387703 1.267732101 H 0.506182306 0.671824619 0.960644449 H 0.707431990 0.390052092 0.969769989 H 0.945811779 0.727809948 0.413022423 H 0.007889191 0.595490131 0.105712512 H 0.835224971 0.877598900 0.115314692 H 0.431296898 1.173188400 1.295776077 H 0.522145946 0.038152453 1.602953813 H 0.320928031 1.023449410 1.593494197 H 0.082470004 0.094567596 0.441685951 H 1.020470507 1.229535704 0.749056399 H 0.193098648 0.244360610 0.739399257 Ekin = 0.00020206 Ryd T = 19.6 K Etot = -393.60485503 second order charge density extrapolation NEW K-POINTS 0.2430756 0.1973071 0.1462783 0.5000000 0.2430895 0.1973106 -0.1463059 0.5000000 0.2430769 -0.1973121 0.1462830 0.5000000 0.2430908 -0.1973087 -0.1463012 0.5000000 extrapolated charge 96.05255, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1908.37 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.19E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1910.76 secs total energy = -393.60497240 ryd estimated scf accuracy < 0.00008078 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.41E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1913.11 secs total energy = -393.60507830 ryd estimated scf accuracy < 0.00026103 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.41E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1914.76 secs total energy = -393.60509288 ryd estimated scf accuracy < 0.00003356 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.50E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1915.98 secs total energy = -393.60508589 ryd estimated scf accuracy < 0.00001560 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1917.81 secs total energy = -393.60508963 ryd estimated scf accuracy < 0.00000015 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.55E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1920.25 secs total energy = -393.60508969 ryd estimated scf accuracy < 0.00000021 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.55E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1921.97 secs total energy = -393.60508968 ryd estimated scf accuracy < 0.00000009 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.52E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1923.77 secs total energy = -393.60508969 ryd estimated scf accuracy < 0.00000002 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.99E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1925.49 secs total energy = -393.60508969 ryd estimated scf accuracy < 2.6E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.70E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1927.17 secs total energy = -393.60508969 ryd estimated scf accuracy < 8.6E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.93E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1928.85 secs total energy = -393.60508969 ryd estimated scf accuracy < 1.1E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.13E-13, avg # of iterations = 3.8 total cpu time spent up to now is 1930.75 secs total energy = -393.60508969 ryd estimated scf accuracy < 4.9E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.10E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1932.48 secs End of self-consistent calculation ! total energy = -393.60508969 ryd estimated scf accuracy < 5.8E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00113155 0.00150612 0.00012523 atom 2 type 1 force = -0.00119976 -0.00227180 0.00003302 atom 3 type 1 force = -0.00155304 0.00172213 -0.00021155 atom 4 type 1 force = 0.00129197 -0.00118477 0.00002660 atom 5 type 3 force = 0.00036686 -0.00028306 -0.00006470 atom 6 type 3 force = -0.00046713 0.00031645 0.00009958 atom 7 type 3 force = -0.00028557 -0.00022952 -0.00005947 atom 8 type 3 force = 0.00019279 0.00018718 -0.00004906 atom 9 type 4 force = -0.00033264 -0.00017700 -0.00012509 atom 10 type 4 force = 0.00088802 -0.00124996 0.00021808 atom 11 type 4 force = 0.00058151 0.00017333 -0.00008453 atom 12 type 4 force = -0.00100815 0.00118382 0.00032790 atom 13 type 4 force = 0.00051054 -0.00012290 0.00011271 atom 14 type 4 force = -0.00097641 -0.00111703 -0.00021432 atom 15 type 4 force = -0.00039129 0.00015051 0.00014675 atom 16 type 4 force = 0.00104865 0.00124419 -0.00032130 atom 17 type 2 force = 0.00052879 0.00031315 -0.00008450 atom 18 type 2 force = 0.00047755 0.00028882 0.00027774 atom 19 type 2 force = -0.00011312 0.00044002 0.00014630 atom 20 type 2 force = -0.00038365 -0.00021354 -0.00000185 atom 21 type 2 force = -0.00064467 0.00014161 0.00039593 atom 22 type 2 force = 0.00017801 -0.00027897 -0.00010079 atom 23 type 2 force = -0.00030670 0.00017822 -0.00016986 atom 24 type 2 force = -0.00028958 0.00038366 -0.00010951 atom 25 type 2 force = 0.00006367 0.00007387 0.00011289 atom 26 type 2 force = 0.00038214 -0.00022716 -0.00004790 atom 27 type 2 force = 0.00045729 -0.00037792 -0.00021518 atom 28 type 2 force = -0.00014764 -0.00056943 -0.00016313 Total force = 0.005802 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.79 0.00000655 -0.00000001 -0.00000015 0.96 0.00 -0.02 -0.00000001 0.00001707 -0.00000047 0.00 2.51 -0.07 -0.00000015 -0.00000047 0.00001297 -0.02 -0.07 1.91 Entering Dynamics; it = 57 time = 0.08131 pico-seconds new lattice vectors (alat unit) : 1.028785390 0.000003385 0.000047834 0.000004073 1.267234757 0.000014595 0.000078610 0.000019935 1.709044427 new unit-cell volume = 2093.5437 (a.u.)^3 new positions in cryst coord C 0.638766334 0.449252384 0.625036574 C 0.861210874 0.551135853 0.124858966 C 0.361032617 0.949198510 0.875034357 C 0.138696354 0.051333052 0.375226515 N 0.862370237 0.584928787 0.625215531 N 0.637548397 0.415462711 0.125089082 N 0.137391883 0.084858723 0.874916920 N 0.362360002 0.915736464 0.374932915 O 0.011750149 0.571743952 0.517974008 O 0.885449226 0.707672951 0.730359160 O 0.488160599 0.428363858 0.017848473 O 0.614510797 0.292922019 0.230364620 O 0.987943698 0.071673111 0.982118252 O 0.114421297 0.207633247 0.769777158 O 0.511593353 0.928420766 0.482264118 O 0.385534811 0.793448418 0.269515193 H 0.580473209 0.425765011 0.741800287 H 0.492214142 0.530258941 0.562148803 H 0.687788405 0.307914269 0.567476391 H 0.919503475 0.574355214 0.241658841 H 0.007552849 0.469999497 0.061896176 H 0.812195590 0.692519675 0.067419266 H 0.419220865 0.925950098 0.758196012 H 0.507466340 0.030269075 0.937947215 H 0.312006362 0.807759702 0.932484316 H 0.080340587 0.074548427 0.258444267 H 0.992339632 0.970292509 0.438247709 H 0.187698939 0.192780876 0.432651033 new positions in cart coord (alat unit) C 0.657204436 0.569322858 1.068252384 C 0.886013225 0.698423913 0.213438759 C 0.371497734 1.202876009 1.495503715 C 0.142718488 0.065058978 0.641286167 N 0.887245431 0.741257473 1.068570906 N 0.655912001 0.526493440 0.213819358 N 0.141415884 0.107553830 1.495279697 N 0.372823880 1.160461777 0.640807707 O 0.012131428 0.724544174 0.885249499 O 0.910997523 0.896805317 1.248268935 O 0.502215640 0.542839578 0.030533436 O 0.632219032 0.371207636 0.393737039 O 1.016459538 0.090849580 1.678532028 O 0.117776316 0.263135801 1.315591865 O 0.526361459 1.176538409 0.824248824 O 0.396656999 1.005492091 0.460643461 H 0.597242403 0.539560973 1.267803626 H 0.506429068 0.671975433 0.960768562 H 0.707632525 0.390213305 0.969879757 H 0.945993077 0.727850821 0.413058061 H 0.007777041 0.595600958 0.105790536 H 0.835583078 0.877589096 0.115271478 H 0.431351674 1.173412681 1.295824236 H 0.522147812 0.038378439 1.603018177 H 0.321064179 1.023640815 1.593683838 H 0.082673842 0.094475782 0.441697665 H 1.020942918 1.229600488 0.749046433 H 0.193136722 0.244307886 0.739431629 Ekin = 0.00022750 Ryd T = 19.3 K Etot = -393.60486219 second order charge density extrapolation NEW K-POINTS 0.2429976 0.1972775 0.1462671 0.5000000 0.2430112 0.1972808 -0.1462941 0.5000000 0.2429989 -0.1972824 0.1462717 0.5000000 0.2430125 -0.1972790 -0.1462895 0.5000000 extrapolated charge 96.05473, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1937.89 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.61E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1940.25 secs total energy = -393.60499990 ryd estimated scf accuracy < 0.00008570 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.93E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1942.60 secs total energy = -393.60511509 ryd estimated scf accuracy < 0.00027734 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.93E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1944.26 secs total energy = -393.60512953 ryd estimated scf accuracy < 0.00003670 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.82E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1945.50 secs total energy = -393.60512355 ryd estimated scf accuracy < 0.00001628 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1947.32 secs total energy = -393.60512621 ryd estimated scf accuracy < 0.00000067 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.00E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1949.32 secs total energy = -393.60512629 ryd estimated scf accuracy < 0.00000011 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1950.98 secs total energy = -393.60512631 ryd estimated scf accuracy < 0.00000002 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.30E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1953.46 secs total energy = -393.60512631 ryd estimated scf accuracy < 0.00000004 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.30E-11, avg # of iterations = 3.5 total cpu time spent up to now is 1955.12 secs total energy = -393.60512631 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.97E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1956.75 secs total energy = -393.60512631 ryd estimated scf accuracy < 8.0E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.31E-13, avg # of iterations = 3.0 total cpu time spent up to now is 1958.55 secs total energy = -393.60512631 ryd estimated scf accuracy < 3.3E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.45E-13, avg # of iterations = 3.0 total cpu time spent up to now is 1960.02 secs total energy = -393.60512631 ryd estimated scf accuracy < 1.1E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.17E-13, avg # of iterations = 2.0 total cpu time spent up to now is 1961.34 secs total energy = -393.60512631 ryd estimated scf accuracy < 4.4E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.54E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1963.39 secs total energy = -393.60512631 ryd estimated scf accuracy < 1.8E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.90E-14, avg # of iterations = 3.0 total cpu time spent up to now is 1964.88 secs End of self-consistent calculation ! total energy = -393.60512631 ryd estimated scf accuracy < 3.8E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00119737 0.00152564 0.00000415 atom 2 type 1 force = -0.00151186 -0.00200064 0.00039232 atom 3 type 1 force = -0.00153678 0.00149829 -0.00033915 atom 4 type 1 force = 0.00136083 -0.00134211 -0.00027119 atom 5 type 3 force = 0.00023085 -0.00018003 -0.00003243 atom 6 type 3 force = -0.00027884 0.00018891 0.00007027 atom 7 type 3 force = -0.00020227 -0.00018518 -0.00014020 atom 8 type 3 force = 0.00019481 0.00011759 0.00004071 atom 9 type 4 force = -0.00025738 -0.00014305 -0.00012500 atom 10 type 4 force = 0.00090709 -0.00129571 0.00015473 atom 11 type 4 force = 0.00050250 0.00018478 -0.00009493 atom 12 type 4 force = -0.00099517 0.00124968 0.00029969 atom 13 type 4 force = 0.00042378 -0.00012484 0.00013050 atom 14 type 4 force = -0.00095636 -0.00118296 -0.00016445 atom 15 type 4 force = -0.00034084 0.00010723 0.00008186 atom 16 type 4 force = 0.00101723 0.00131259 -0.00025324 atom 17 type 2 force = 0.00041449 0.00027581 0.00017157 atom 18 type 2 force = 0.00048813 0.00036086 0.00025674 atom 19 type 2 force = -0.00006711 0.00030658 0.00005627 atom 20 type 2 force = -0.00037290 -0.00019735 -0.00004070 atom 21 type 2 force = -0.00030094 -0.00027932 0.00015218 atom 22 type 2 force = 0.00005580 -0.00010134 -0.00011749 atom 23 type 2 force = -0.00040179 0.00021631 0.00020468 atom 24 type 2 force = -0.00031687 0.00024226 -0.00015869 atom 25 type 2 force = 0.00018552 0.00043020 -0.00006424 atom 26 type 2 force = 0.00030159 -0.00018093 -0.00000248 atom 27 type 2 force = 0.00037007 -0.00039277 -0.00016203 atom 28 type 2 force = -0.00011095 -0.00041049 -0.00004948 Total force = 0.005707 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.80 0.00000690 -0.00000042 -0.00000023 1.01 -0.06 -0.03 -0.00000042 0.00001724 -0.00000028 -0.06 2.54 -0.04 -0.00000023 -0.00000028 0.00001262 -0.03 -0.04 1.86 Entering Dynamics; it = 58 time = 0.08276 pico-seconds new lattice vectors (alat unit) : 1.029124279 0.000002976 0.000046531 0.000003581 1.267441239 0.000014065 0.000076468 0.000019211 1.709188017 new unit-cell volume = 2094.7505 (a.u.)^3 new positions in cryst coord C 0.638835996 0.449324524 0.625036614 C 0.861141649 0.551062172 0.124870038 C 0.360965225 0.949251696 0.875025275 C 0.138764653 0.051278149 0.375218055 N 0.862409443 0.584903759 0.625212189 N 0.637504761 0.415486891 0.125095790 N 0.137357506 0.084832859 0.874902220 N 0.362399451 0.915755798 0.374938053 O 0.011698864 0.571720527 0.517958721 O 0.885517637 0.707593278 0.730366179 O 0.488211665 0.428379237 0.017842599 O 0.614437133 0.292997509 0.230378036 O 0.988003818 0.071658574 0.982129568 O 0.114355372 0.207566702 0.769770329 O 0.511523249 0.928438803 0.482274349 O 0.385612222 0.793529968 0.269503563 H 0.580635441 0.425853303 0.741843792 H 0.492339886 0.530335324 0.562188397 H 0.687759582 0.308022357 0.567490465 H 0.919348099 0.574288514 0.241648219 H 0.007469095 0.469926439 0.061921050 H 0.812249884 0.692438516 0.067347045 H 0.419132593 0.925988535 0.758226320 H 0.507242031 0.030406257 0.937879044 H 0.312038779 0.807821764 0.932476220 H 0.080542290 0.074449941 0.258443713 H 0.992501153 0.970151672 0.438205190 H 0.187664213 0.192676775 0.432642654 new positions in cart coord (alat unit) C 0.657491038 0.569506340 1.068341136 C 0.886233300 0.698443884 0.213474193 C 0.371548388 1.203138630 1.495612862 C 0.142834950 0.064999662 0.641325382 N 0.887576399 0.741345722 1.068653537 N 0.656082681 0.526609521 0.213847733 N 0.141425150 0.107537880 1.495379975 N 0.372986024 1.160674944 0.640869370 O 0.012081240 0.724632158 0.885297425 O 0.911366083 0.896849567 1.248384277 O 0.502433376 0.542947307 0.030525098 O 0.632350837 0.371363380 0.393792090 O 1.016854075 0.090844840 1.678691069 O 0.117745496 0.263093726 1.315690463 O 0.526461198 1.176752414 0.824334399 O 0.396866350 1.005758931 0.460661364 H 0.597604282 0.539760017 1.267983527 H 0.506723819 0.672181126 0.960916040 H 0.707834582 0.390413187 0.969984236 H 0.946143984 0.727884324 0.413073095 H 0.007693044 0.595605359 0.105841673 H 0.835913705 0.877628842 0.115156297 H 0.431400824 1.173651869 1.295983868 H 0.522086916 0.038557671 1.603035654 H 0.321200881 1.023885459 1.593803064 H 0.082908056 0.094366130 0.441733693 H 1.021444017 1.229621609 0.749034887 H 0.193163571 0.244215361 0.739479081 Ekin = 0.00026187 Ryd T = 19.0 K Etot = -393.60486444 second order charge density extrapolation NEW K-POINTS 0.2429178 0.1972455 0.1462552 0.5000000 0.2429310 0.1972487 -0.1462814 0.5000000 0.2429189 -0.1972501 0.1462596 0.5000000 0.2429322 -0.1972469 -0.1462769 0.5000000 extrapolated charge 96.05715, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1970.39 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.29E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1972.75 secs total energy = -393.60502854 ryd estimated scf accuracy < 0.00009239 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.62E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1975.10 secs total energy = -393.60515368 ryd estimated scf accuracy < 0.00030312 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.62E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1976.76 secs total energy = -393.60516980 ryd estimated scf accuracy < 0.00004037 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.21E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1977.98 secs total energy = -393.60516224 ryd estimated scf accuracy < 0.00001886 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1979.79 secs total energy = -393.60516564 ryd estimated scf accuracy < 0.00000050 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.19E-10, avg # of iterations = 3.8 total cpu time spent up to now is 1981.87 secs total energy = -393.60516577 ryd estimated scf accuracy < 0.00000004 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.22E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1983.90 secs total energy = -393.60516578 ryd estimated scf accuracy < 0.00000003 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.48E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1985.73 secs total energy = -393.60516578 ryd estimated scf accuracy < 0.00000004 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.48E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1987.23 secs total energy = -393.60516577 ryd estimated scf accuracy < 0.00000001 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.37E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1988.84 secs total energy = -393.60516578 ryd estimated scf accuracy < 7.7E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.01E-13, avg # of iterations = 3.0 total cpu time spent up to now is 1990.55 secs total energy = -393.60516578 ryd estimated scf accuracy < 3.0E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.11E-13, avg # of iterations = 2.8 total cpu time spent up to now is 1991.99 secs total energy = -393.60516578 ryd estimated scf accuracy < 1.0E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.04E-13, avg # of iterations = 3.0 total cpu time spent up to now is 1993.73 secs total energy = -393.60516578 ryd estimated scf accuracy < 3.3E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.42E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1995.71 secs total energy = -393.60516578 ryd estimated scf accuracy < 1.1E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.16E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1997.39 secs End of self-consistent calculation ! total energy = -393.60516578 ryd estimated scf accuracy < 3.2E-13 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00111563 0.00153738 0.00063841 atom 2 type 1 force = -0.00150946 -0.00168904 -0.00016214 atom 3 type 1 force = -0.00187054 0.00136325 -0.00030874 atom 4 type 1 force = 0.00139355 -0.00171745 -0.00021094 atom 5 type 3 force = 0.00019020 -0.00009897 -0.00009505 atom 6 type 3 force = -0.00016408 0.00011669 0.00000094 atom 7 type 3 force = -0.00031909 -0.00024037 0.00007976 atom 8 type 3 force = 0.00006263 0.00012268 -0.00011894 atom 9 type 4 force = -0.00020725 -0.00010242 -0.00008609 atom 10 type 4 force = 0.00093402 -0.00128796 0.00014358 atom 11 type 4 force = 0.00042385 0.00016711 -0.00010058 atom 12 type 4 force = -0.00099924 0.00124974 0.00032385 atom 13 type 4 force = 0.00047874 -0.00010553 -0.00002145 atom 14 type 4 force = -0.00094440 -0.00113318 -0.00025571 atom 15 type 4 force = -0.00013228 0.00006717 0.00023983 atom 16 type 4 force = 0.00100583 0.00129791 -0.00022162 atom 17 type 2 force = 0.00046246 0.00030376 -0.00023744 atom 18 type 2 force = 0.00038559 0.00045475 0.00019358 atom 19 type 2 force = -0.00000405 0.00005870 -0.00007790 atom 20 type 2 force = -0.00027333 -0.00011553 0.00017152 atom 21 type 2 force = -0.00043868 -0.00029734 0.00027341 atom 22 type 2 force = 0.00010457 -0.00039658 0.00014032 atom 23 type 2 force = -0.00033399 0.00019335 -0.00010485 atom 24 type 2 force = 0.00002734 0.00036290 0.00010014 atom 25 type 2 force = 0.00019096 0.00045890 -0.00000790 atom 26 type 2 force = 0.00014326 -0.00009884 -0.00021205 atom 27 type 2 force = 0.00033464 -0.00031909 -0.00018640 atom 28 type 2 force = -0.00005690 -0.00015198 0.00010247 Total force = 0.005744 Total SCF correction = 0.000001 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.87 0.00000754 -0.00000025 0.00000049 1.11 -0.04 0.07 -0.00000025 0.00001769 0.00000015 -0.04 2.60 0.02 0.00000049 0.00000015 0.00001296 0.07 0.02 1.91 Entering Dynamics; it = 59 time = 0.08422 pico-seconds new lattice vectors (alat unit) : 1.029471752 0.000002330 0.000047416 0.000002804 1.267663993 0.000014248 0.000077923 0.000019461 1.709340422 new unit-cell volume = 2096.0130 (a.u.)^3 new positions in cryst coord C 0.638904199 0.449401199 0.625060798 C 0.861054726 0.550983402 0.124863926 C 0.360874314 0.949305135 0.875016293 C 0.138836147 0.051206054 0.375211574 N 0.862448680 0.584887159 0.625200102 N 0.637460779 0.415512644 0.125095851 N 0.137323387 0.084811937 0.874907582 N 0.362407303 0.915769226 0.374928182 O 0.011644125 0.571698312 0.517944774 O 0.885593407 0.707508143 0.730373224 O 0.488264354 0.428396237 0.017834974 O 0.614357398 0.293078810 0.230393710 O 0.988066841 0.071647271 0.982127709 O 0.114283201 0.207496150 0.769758427 O 0.511499678 0.928448987 0.482301957 O 0.385695971 0.793618093 0.269492400 H 0.580794157 0.425938014 0.741790813 H 0.492477667 0.530470326 0.562230011 H 0.687757762 0.308054140 0.567454360 H 0.919209687 0.574241456 0.241703433 H 0.007334039 0.469853079 0.061972142 H 0.812275149 0.692359052 0.067369440 H 0.419031902 0.926036138 0.758204002 H 0.507258979 0.030523488 0.937905321 H 0.312089177 0.807920384 0.932475518 H 0.080630355 0.074399963 0.258360075 H 0.992698496 0.969999168 0.438138379 H 0.187628074 0.192599792 0.432684465 new positions in cart coord (alat unit) C 0.657783792 0.569703371 1.068478386 C 0.886442792 0.698466256 0.213483635 C 0.371580758 1.203417809 1.495731356 C 0.142957272 0.064919696 0.641371622 N 0.887916911 0.741454569 1.068729033 N 0.656258778 0.526734338 0.213867541 N 0.141438961 0.107530386 1.495522616 N 0.373119864 1.160895815 0.640910128 O 0.012029260 0.724731473 0.885352637 O 0.911752292 0.896898875 1.248508548 O 0.502656951 0.543063969 0.030515298 O 0.632482361 0.371531370 0.393854588 O 1.017263633 0.090846082 1.678838463 O 0.117711891 0.263050645 1.315787570 O 0.526614656 1.176971929 0.824455712 O 0.397086332 1.006047225 0.460683849 H 0.597970175 0.539962073 1.268006630 H 0.507037144 0.672470221 0.961073393 H 0.708072270 0.390521788 0.970009676 H 0.946320851 0.727952064 0.413205215 H 0.007556333 0.595617053 0.105938531 H 0.836221512 0.877681845 0.115205687 H 0.431443185 1.173918400 1.296061813 H 0.522281960 0.038712962 1.603223965 H 0.321361919 1.024190455 1.593944405 H 0.083027014 0.094319371 0.441630203 H 1.021991920 1.229643859 0.748988532 H 0.193192058 0.244160679 0.739616686 Ekin = 0.00029785 Ryd T = 18.7 K Etot = -393.60486793 second order charge density extrapolation NEW K-POINTS 0.2428358 0.1972110 0.1462419 0.5000000 0.2428493 0.1972142 -0.1462686 0.5000000 0.2428367 -0.1972153 0.1462464 0.5000000 0.2428502 -0.1972120 -0.1462641 0.5000000 extrapolated charge 96.05966, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2002.84 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2005.20 secs total energy = -393.60504962 ryd estimated scf accuracy < 0.00010886 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2007.54 secs total energy = -393.60519032 ryd estimated scf accuracy < 0.00033410 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2009.19 secs total energy = -393.60520375 ryd estimated scf accuracy < 0.00004273 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.45E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2010.53 secs total energy = -393.60520306 ryd estimated scf accuracy < 0.00000923 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.61E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2012.36 secs total energy = -393.60520488 ryd estimated scf accuracy < 0.00000057 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.92E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2013.98 secs total energy = -393.60520486 ryd estimated scf accuracy < 0.00000020 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2015.92 secs total energy = -393.60520487 ryd estimated scf accuracy < 0.00000008 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.15E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2017.97 secs total energy = -393.60520489 ryd estimated scf accuracy < 0.00000002 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.24E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2019.60 secs total energy = -393.60520489 ryd estimated scf accuracy < 7.7E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.00E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2021.17 secs total energy = -393.60520489 ryd estimated scf accuracy < 1.6E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.66E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2022.98 secs total energy = -393.60520489 ryd estimated scf accuracy < 5.2E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.45E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2025.28 secs total energy = -393.60520489 ryd estimated scf accuracy < 2.2E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.33E-14, avg # of iterations = 3.0 total cpu time spent up to now is 2027.05 secs End of self-consistent calculation ! total energy = -393.60520489 ryd estimated scf accuracy < 7.7E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00142620 0.00106428 -0.00067395 atom 2 type 1 force = -0.00133750 -0.00139676 0.00080624 atom 3 type 1 force = -0.00074658 0.00205521 -0.00005547 atom 4 type 1 force = 0.00132592 -0.00126677 -0.00107040 atom 5 type 3 force = 0.00009039 -0.00010808 0.00010012 atom 6 type 3 force = -0.00012300 -0.00003331 0.00007178 atom 7 type 3 force = -0.00010763 -0.00009712 -0.00026561 atom 8 type 3 force = 0.00074007 0.00023243 0.00051164 atom 9 type 4 force = -0.00010326 -0.00005176 -0.00016863 atom 10 type 4 force = 0.00095697 -0.00124943 0.00011579 atom 11 type 4 force = 0.00031003 0.00015040 -0.00014170 atom 12 type 4 force = -0.00097794 0.00130225 0.00024964 atom 13 type 4 force = 0.00023780 -0.00011762 0.00023393 atom 14 type 4 force = -0.00088871 -0.00122067 -0.00014793 atom 15 type 4 force = -0.00065154 0.00001186 -0.00034945 atom 16 type 4 force = 0.00094751 0.00119673 -0.00031967 atom 17 type 2 force = 0.00022529 0.00017779 0.00057428 atom 18 type 2 force = 0.00045295 0.00035939 0.00024426 atom 19 type 2 force = -0.00021410 0.00068634 0.00027094 atom 20 type 2 force = -0.00044306 -0.00024383 -0.00052834 atom 21 type 2 force = -0.00029077 -0.00042637 0.00014645 atom 22 type 2 force = 0.00005770 -0.00032581 0.00003430 atom 23 type 2 force = -0.00040734 0.00025486 0.00016161 atom 24 type 2 force = -0.00089340 -0.00019350 -0.00056060 atom 25 type 2 force = 0.00007581 0.00022174 0.00012427 atom 26 type 2 force = 0.00040482 -0.00020160 0.00072131 atom 27 type 2 force = 0.00005733 -0.00039387 -0.00004284 atom 28 type 2 force = -0.00012396 -0.00038675 -0.00004196 Total force = 0.005828 Total SCF correction = 0.000007 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.74 0.00000719 -0.00000032 -0.00000134 1.06 -0.05 -0.20 -0.00000032 0.00001716 -0.00000061 -0.05 2.52 -0.09 -0.00000134 -0.00000061 0.00001122 -0.20 -0.09 1.65 Entering Dynamics; it = 60 time = 0.08567 pico-seconds new lattice vectors (alat unit) : 1.029827407 0.000001385 0.000046378 0.000001666 1.267902554 0.000013822 0.000076217 0.000018879 1.709500465 new unit-cell volume = 2097.3280 (a.u.)^3 new positions in cryst coord C 0.638982836 0.449448082 0.625037336 C 0.860970180 0.550911643 0.124895687 C 0.360838440 0.949390293 0.875014818 C 0.138910897 0.051148397 0.375174314 N 0.862459728 0.584875936 0.625208062 N 0.637436152 0.415506595 0.125104890 N 0.137318778 0.084808450 0.874899881 N 0.362413475 0.915770699 0.374930869 O 0.011618056 0.571687380 0.517917462 O 0.885677766 0.707418391 0.730379389 O 0.488313432 0.428415819 0.017821178 O 0.614274344 0.293169118 0.230406518 O 0.988097282 0.071634645 0.982146617 O 0.114211276 0.207415381 0.769751241 O 0.511496614 0.928448977 0.482300770 O 0.385785260 0.793710082 0.269474029 H 0.580810563 0.425949374 0.741830001 H 0.492682263 0.530600270 0.562296718 H 0.687732922 0.308118197 0.567474111 H 0.919148168 0.574213464 0.241654279 H 0.007217248 0.469709061 0.062007153 H 0.812298238 0.692250404 0.067376951 H 0.418914375 0.926096120 0.758234472 H 0.507200646 0.030508516 0.937882472 H 0.312128265 0.808014835 0.932517451 H 0.080654232 0.074390666 0.258390292 H 0.992730783 0.969788093 0.438122886 H 0.187587856 0.192497427 0.432675035 new positions in cart coord (alat unit) C 0.658090424 0.569869055 1.068537463 C 0.886661124 0.698505829 0.213556780 C 0.371669587 1.203751395 1.495868096 C 0.143082928 0.064858458 0.641367813 N 0.888233291 0.741578690 1.068841555 N 0.656459447 0.526825118 0.213902174 N 0.141481464 0.107545557 1.495649293 N 0.373253430 1.161115587 0.640973960 O 0.012005019 0.724853682 0.885388583 O 0.912152083 0.896952600 1.248634759 O 0.502880627 0.543190523 0.030493880 O 0.632614604 0.371715073 0.393912591 O 1.017644638 0.090845658 1.679026914 O 0.117676916 0.262997181 1.315898268 O 0.526791538 1.177192642 0.824529946 O 0.397314095 1.006352662 0.460694840 H 0.598191886 0.540077108 1.268191554 H 0.507421438 0.672760735 0.961276685 H 0.708289976 0.390675514 0.970133411 H 0.946583349 0.728052552 0.413158667 H 0.007438028 0.595546498 0.106008083 H 0.836533277 0.877708452 0.115228169 H 0.431468837 1.174214530 1.296234410 H 0.522400659 0.038700233 1.603334465 H 0.321510661 1.024502109 1.594164660 H 0.083079756 0.094325105 0.441723093 H 1.022376376 1.229606445 0.749030723 H 0.193216413 0.244076407 0.739669534 Ekin = 0.00032103 Ryd T = 18.4 K Etot = -393.60488386 second order charge density extrapolation NEW K-POINTS 0.2427523 0.1971741 0.1462286 0.5000000 0.2427654 0.1971773 -0.1462546 0.5000000 0.2427528 -0.1971779 0.1462329 0.5000000 0.2427660 -0.1971748 -0.1462502 0.5000000 extrapolated charge 96.06182, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2032.46 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2034.82 secs total energy = -393.60507339 ryd estimated scf accuracy < 0.00012064 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2037.16 secs total energy = -393.60522594 ryd estimated scf accuracy < 0.00037021 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2038.84 secs total energy = -393.60524262 ryd estimated scf accuracy < 0.00004604 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.80E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2040.17 secs total energy = -393.60523997 ryd estimated scf accuracy < 0.00001159 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2042.02 secs total energy = -393.60524316 ryd estimated scf accuracy < 0.00000023 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.35E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2044.02 secs total energy = -393.60524321 ryd estimated scf accuracy < 0.00000006 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.07E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2046.07 secs total energy = -393.60524320 ryd estimated scf accuracy < 0.00000012 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.07E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2047.87 secs total energy = -393.60524322 ryd estimated scf accuracy < 0.00000002 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.18E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2049.60 secs total energy = -393.60524322 ryd estimated scf accuracy < 9.1E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.43E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2051.11 secs total energy = -393.60524322 ryd estimated scf accuracy < 2.4E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.54E-12, avg # of iterations = 2.8 total cpu time spent up to now is 2052.85 secs total energy = -393.60524322 ryd estimated scf accuracy < 1.2E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.24E-13, avg # of iterations = 3.2 total cpu time spent up to now is 2054.58 secs total energy = -393.60524322 ryd estimated scf accuracy < 5.1E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.29E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2056.29 secs total energy = -393.60524322 ryd estimated scf accuracy < 2.0E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.11E-14, avg # of iterations = 3.2 total cpu time spent up to now is 2058.12 secs End of self-consistent calculation ! total energy = -393.60524322 ryd estimated scf accuracy < 1.8E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00127096 0.00101276 0.00071165 atom 2 type 1 force = -0.00105307 -0.00169194 -0.00011149 atom 3 type 1 force = -0.00106352 0.00157646 0.00028172 atom 4 type 1 force = 0.00046678 -0.00201245 0.00011665 atom 5 type 3 force = 0.00067840 -0.00034245 -0.00054122 atom 6 type 3 force = -0.00028024 0.00034591 -0.00026410 atom 7 type 3 force = -0.00043746 -0.00018473 0.00040495 atom 8 type 3 force = 0.00118484 0.00034464 0.00050748 atom 9 type 4 force = -0.00055938 0.00001130 0.00036796 atom 10 type 4 force = 0.00086597 -0.00114177 0.00024052 atom 11 type 4 force = 0.00048990 0.00005462 0.00009647 atom 12 type 4 force = -0.00100056 0.00100754 0.00047591 atom 13 type 4 force = 0.00065052 -0.00008002 -0.00025167 atom 14 type 4 force = -0.00085267 -0.00111914 -0.00029693 atom 15 type 4 force = -0.00103742 0.00003541 -0.00056224 atom 16 type 4 force = 0.00082270 0.00110939 -0.00034261 atom 17 type 2 force = 0.00055158 0.00034775 -0.00031619 atom 18 type 2 force = 0.00011604 0.00046188 -0.00005302 atom 19 type 2 force = -0.00013759 0.00052664 0.00005123 atom 20 type 2 force = -0.00035338 -0.00023254 0.00009597 atom 21 type 2 force = -0.00057916 -0.00018515 0.00034267 atom 22 type 2 force = 0.00002907 -0.00028425 -0.00003166 atom 23 type 2 force = -0.00030441 0.00020613 -0.00014034 atom 24 type 2 force = -0.00075517 0.00008576 -0.00044944 atom 25 type 2 force = 0.00008889 0.00042609 -0.00005170 atom 26 type 2 force = 0.00040732 -0.00024763 0.00028647 atom 27 type 2 force = 0.00089370 0.00027841 -0.00063567 atom 28 type 2 force = -0.00010265 -0.00030861 0.00006863 Total force = 0.005839 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.64 0.00000558 -0.00000057 -0.00000003 0.82 -0.08 0.00 -0.00000057 0.00001729 0.00000002 -0.08 2.54 0.00 -0.00000003 0.00000002 0.00001062 0.00 0.00 1.56 Entering Dynamics; it = 61 time = 0.08712 pico-seconds new lattice vectors (alat unit) : 1.030189414 -0.000000100 0.000045311 -0.000000120 1.268157049 0.000013832 0.000074464 0.000018893 1.709667741 new unit-cell volume = 2098.6917 (a.u.)^3 new positions in cryst coord C 0.639045062 0.449488551 0.625059679 C 0.860900925 0.550820018 0.124890412 C 0.360770894 0.949470545 0.875025841 C 0.138931619 0.051069946 0.375178673 N 0.862468332 0.584872470 0.625203797 N 0.637434045 0.415508904 0.125103551 N 0.137316863 0.084807842 0.874901205 N 0.362428621 0.915774263 0.374934641 O 0.011615886 0.571687461 0.517918473 O 0.885765402 0.707324041 0.730394294 O 0.488361146 0.428419972 0.017827072 O 0.614176821 0.293248825 0.230434831 O 0.988118342 0.071632629 0.982141463 O 0.114133677 0.207332358 0.769734722 O 0.511487081 0.928449251 0.482297656 O 0.385874944 0.793808977 0.269451260 H 0.580853544 0.425970913 0.741808288 H 0.492733457 0.530786959 0.562277948 H 0.687698587 0.308226801 0.567479948 H 0.919075026 0.574173714 0.241672617 H 0.007017047 0.469661589 0.062078855 H 0.812314059 0.692121112 0.067365553 H 0.418800472 0.926159141 0.758199304 H 0.507069922 0.030524485 0.937835853 H 0.312159165 0.808137252 0.932504915 H 0.080731661 0.074351830 0.258418841 H 0.992797128 0.969810351 0.438094475 H 0.187539063 0.192378308 0.432695977 new positions in cart coord (alat unit) C 0.658383948 0.570033820 1.068679542 C 0.886900253 0.698528562 0.213567736 C 0.371727400 1.204094260 1.496032932 C 0.143153814 0.064771787 0.641437876 N 0.888552230 0.741721872 1.068937933 N 0.656687071 0.526932845 0.213920136 N 0.141527518 0.107566179 1.495797762 N 0.373397937 1.161352634 0.641042751 O 0.012005060 0.724999268 0.885476940 O 0.912560444 0.897011680 1.248781482 O 0.503105759 0.543304096 0.030506424 O 0.632735583 0.371889857 0.393998883 O 1.018022181 0.090859880 1.679181339 O 0.117636599 0.262944522 1.315998663 O 0.526964378 1.177428523 0.824604763 O 0.397544251 1.006679502 0.460700592 H 0.598444359 0.540211972 1.268277911 H 0.507650597 0.673131798 0.961338137 H 0.708502024 0.390890643 0.970237585 H 0.946839290 0.728146917 0.413229463 H 0.007233453 0.595605826 0.106141030 H 0.836842277 0.877719459 0.115219093 H 0.431500160 1.174529526 1.296300678 H 0.522447897 0.038727508 1.603411102 H 0.321652409 1.024862540 1.594298894 H 0.083188136 0.094294672 0.441815043 H 1.022801597 1.229880010 0.749054391 H 0.193232954 0.243974064 0.739777512 Ekin = 0.00032893 Ryd T = 18.1 K Etot = -393.60491428 second order charge density extrapolation NEW K-POINTS 0.2426674 0.1971349 0.1462145 0.5000000 0.2426803 0.1971381 -0.1462400 0.5000000 0.2426674 -0.1971380 0.1462189 0.5000000 0.2426802 -0.1971348 -0.1462356 0.5000000 extrapolated charge 96.06386, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2063.56 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.25E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2065.91 secs total energy = -393.60510398 ryd estimated scf accuracy < 0.00012371 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2068.25 secs total energy = -393.60526348 ryd estimated scf accuracy < 0.00039073 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2069.91 secs total energy = -393.60528235 ryd estimated scf accuracy < 0.00004949 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2071.13 secs total energy = -393.60527631 ryd estimated scf accuracy < 0.00001640 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2072.98 secs total energy = -393.60528103 ryd estimated scf accuracy < 0.00000033 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.45E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2074.74 secs total energy = -393.60528105 ryd estimated scf accuracy < 0.00000016 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2076.50 secs total energy = -393.60528103 ryd estimated scf accuracy < 0.00000010 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2078.21 secs total energy = -393.60528105 ryd estimated scf accuracy < 0.00000003 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.41E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2079.86 secs total energy = -393.60528105 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.86E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2081.33 secs total energy = -393.60528105 ryd estimated scf accuracy < 8.1E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.42E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2082.85 secs total energy = -393.60528105 ryd estimated scf accuracy < 7.3E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.62E-13, avg # of iterations = 3.5 total cpu time spent up to now is 2084.67 secs total energy = -393.60528105 ryd estimated scf accuracy < 1.4E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.45E-13, avg # of iterations = 3.5 total cpu time spent up to now is 2086.50 secs total energy = -393.60528105 ryd estimated scf accuracy < 3.7E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.87E-14, avg # of iterations = 3.0 total cpu time spent up to now is 2088.19 secs End of self-consistent calculation ! total energy = -393.60528105 ryd estimated scf accuracy < 5.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00048527 0.00195547 -0.00017253 atom 2 type 1 force = -0.00131959 -0.00121799 0.00078110 atom 3 type 1 force = -0.00106574 0.00141885 -0.00070515 atom 4 type 1 force = 0.00083842 -0.00177288 0.00011611 atom 5 type 3 force = 0.00107567 -0.00049994 -0.00060781 atom 6 type 3 force = -0.00060027 0.00014399 -0.00008836 atom 7 type 3 force = -0.00079660 -0.00013112 0.00059037 atom 8 type 3 force = 0.00129343 0.00033672 0.00061931 atom 9 type 4 force = -0.00092732 -0.00001022 0.00058303 atom 10 type 4 force = 0.00072797 -0.00107426 0.00027641 atom 11 type 4 force = 0.00056669 0.00006043 0.00011320 atom 12 type 4 force = -0.00083046 0.00113953 0.00031320 atom 13 type 4 force = 0.00086253 -0.00009053 -0.00040166 atom 14 type 4 force = -0.00072479 -0.00111583 -0.00030731 atom 15 type 4 force = -0.00127918 0.00006934 -0.00072085 atom 16 type 4 force = 0.00071062 0.00112033 -0.00033191 atom 17 type 2 force = 0.00053833 0.00038563 -0.00006692 atom 18 type 2 force = 0.00089704 -0.00018487 0.00054886 atom 19 type 2 force = -0.00007227 0.00029073 -0.00011920 atom 20 type 2 force = -0.00051266 -0.00031844 -0.00032282 atom 21 type 2 force = 0.00004213 -0.00062075 -0.00010673 atom 22 type 2 force = -0.00001912 -0.00017698 -0.00009399 atom 23 type 2 force = -0.00044573 0.00029036 0.00041054 atom 24 type 2 force = -0.00040440 0.00039543 -0.00018825 atom 25 type 2 force = -0.00003671 0.00014900 0.00011314 atom 26 type 2 force = 0.00038687 -0.00025593 0.00012193 atom 27 type 2 force = 0.00064830 -0.00006376 -0.00043136 atom 28 type 2 force = -0.00003845 -0.00022229 0.00007763 Total force = 0.006107 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.60 0.00000502 -0.00000004 -0.00000051 0.74 -0.01 -0.08 -0.00000004 0.00001798 0.00000058 -0.01 2.64 0.09 -0.00000051 0.00000058 0.00000971 -0.08 0.09 1.43 Entering Dynamics; it = 62 time = 0.08857 pico-seconds new lattice vectors (alat unit) : 1.030557144 -0.000001622 0.000043845 -0.000001952 1.268428116 0.000014243 0.000072055 0.000019454 1.709841634 new unit-cell volume = 2100.1032 (a.u.)^3 new positions in cryst coord C 0.639061859 0.449548664 0.625055061 C 0.860813852 0.550755532 0.124922230 C 0.360704391 0.949542453 0.874998344 C 0.138980142 0.050987780 0.375182681 N 0.862485415 0.584866043 0.625198088 N 0.637426858 0.415510038 0.125103071 N 0.137308916 0.084806886 0.874904698 N 0.362452492 0.915779280 0.374941579 O 0.011607898 0.571687375 0.517921489 O 0.885850100 0.707221690 0.730413952 O 0.488412326 0.428424425 0.017833277 O 0.614089855 0.293346855 0.230454714 O 0.988144181 0.071630433 0.982134164 O 0.114060283 0.207239819 0.769715748 O 0.511469839 0.928450028 0.482291783 O 0.385959464 0.793918190 0.269427178 H 0.580949195 0.426027224 0.741803539 H 0.492807541 0.530768105 0.562306483 H 0.687664187 0.308339785 0.567442899 H 0.918979780 0.574125798 0.241633316 H 0.007032360 0.469595288 0.062066725 H 0.812297213 0.692002924 0.067317661 H 0.418711447 0.926206184 0.758252934 H 0.506949769 0.030628758 0.937803038 H 0.312133997 0.808209065 0.932549239 H 0.080850177 0.074287797 0.258439826 H 0.992925305 0.969795246 0.438043438 H 0.187511242 0.192242996 0.432731484 new positions in cart coord (alat unit) C 0.658633924 0.570231289 1.068779589 C 0.887125791 0.698594836 0.213642816 C 0.371787682 1.204442782 1.496137938 C 0.143253912 0.064681407 0.641509788 N 0.888884413 0.741871297 1.069035866 N 0.656913005 0.527046015 0.213940305 N 0.141567560 0.107588237 1.495955707 N 0.373553234 1.161606893 0.641119656 O 0.011998805 0.725154396 0.885572377 O 0.912970398 0.897072649 1.248941099 O 0.503337261 0.543425141 0.030519596 O 0.632870720 0.372092886 0.394072168 O 1.018409672 0.090875559 1.679338229 O 0.117600697 0.262883603 1.316099985 O 0.527131836 1.177680672 0.824678219 O 0.397771146 1.007032770 0.460706037 H 0.598753962 0.540398398 1.268398115 H 0.507905813 0.673251328 0.961484202 H 0.708717526 0.391116776 0.970272035 H 0.947077467 0.728240515 0.413203173 H 0.007250805 0.595649062 0.106131267 H 0.837122196 0.877755957 0.115148010 H 0.431558901 1.174840037 1.296523986 H 0.522508220 0.038867800 1.603517342 H 0.321737537 1.025172737 1.594536711 H 0.083339204 0.094233627 0.441895778 H 1.023295936 1.230122468 0.749042255 H 0.193271855 0.243854535 0.739913267 Ekin = 0.00033904 Ryd T = 17.8 K Etot = -393.60494201 second order charge density extrapolation NEW K-POINTS 0.2425813 0.1970931 0.1461999 0.5000000 0.2425938 0.1970964 -0.1462248 0.5000000 0.2425807 -0.1970956 0.1462044 0.5000000 0.2425931 -0.1970923 -0.1462204 0.5000000 extrapolated charge 96.06587, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2093.61 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2095.97 secs total energy = -393.60513209 ryd estimated scf accuracy < 0.00012963 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2098.32 secs total energy = -393.60530201 ryd estimated scf accuracy < 0.00041047 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2099.97 secs total energy = -393.60531974 ryd estimated scf accuracy < 0.00005309 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.53E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2101.19 secs total energy = -393.60531501 ryd estimated scf accuracy < 0.00001521 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2103.08 secs total energy = -393.60531957 ryd estimated scf accuracy < 0.00000037 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.87E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2104.60 secs total energy = -393.60531952 ryd estimated scf accuracy < 0.00000022 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.27E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2106.34 secs total energy = -393.60531955 ryd estimated scf accuracy < 0.00000004 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.04E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2108.60 secs total energy = -393.60531956 ryd estimated scf accuracy < 0.00000004 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.88E-11, avg # of iterations = 3.2 total cpu time spent up to now is 2110.11 secs total energy = -393.60531955 ryd estimated scf accuracy < 0.00000004 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.88E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2111.55 secs total energy = -393.60531955 ryd estimated scf accuracy < 7.1E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.36E-12, avg # of iterations = 2.8 total cpu time spent up to now is 2113.26 secs total energy = -393.60531955 ryd estimated scf accuracy < 1.3E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.32E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2114.92 secs total energy = -393.60531955 ryd estimated scf accuracy < 3.4E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.49E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2116.61 secs total energy = -393.60531955 ryd estimated scf accuracy < 4.7E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.94E-14, avg # of iterations = 3.0 total cpu time spent up to now is 2118.43 secs total energy = -393.60531955 ryd estimated scf accuracy < 1.4E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.49E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2120.28 secs End of self-consistent calculation ! total energy = -393.60531955 ryd estimated scf accuracy < 3.5E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00088400 0.00179617 -0.00004980 atom 2 type 1 force = -0.00065077 -0.00154126 -0.00061675 atom 3 type 1 force = -0.00121374 0.00110892 0.00054313 atom 4 type 1 force = 0.00124917 -0.00151070 0.00000908 atom 5 type 3 force = 0.00116796 -0.00052765 -0.00074586 atom 6 type 3 force = -0.00068139 0.00020595 -0.00004239 atom 7 type 3 force = -0.00103995 -0.00018684 0.00053292 atom 8 type 3 force = 0.00135498 0.00034151 0.00061549 atom 9 type 4 force = -0.00117278 -0.00004623 0.00074565 atom 10 type 4 force = 0.00061648 -0.00108280 0.00027771 atom 11 type 4 force = 0.00060944 0.00006066 0.00005949 atom 12 type 4 force = -0.00074227 0.00102154 0.00040710 atom 13 type 4 force = 0.00104857 -0.00009696 -0.00047218 atom 14 type 4 force = -0.00064494 -0.00103832 -0.00033802 atom 15 type 4 force = -0.00137329 0.00008876 -0.00074451 atom 16 type 4 force = 0.00063420 0.00107240 -0.00034754 atom 17 type 2 force = 0.00054639 0.00036355 -0.00009544 atom 18 type 2 force = 0.00065826 0.00011682 0.00037087 atom 19 type 2 force = -0.00004379 0.00023134 -0.00006989 atom 20 type 2 force = -0.00040663 -0.00023860 0.00024070 atom 21 type 2 force = -0.00074832 -0.00019658 0.00045401 atom 22 type 2 force = 0.00001277 -0.00029074 0.00006646 atom 23 type 2 force = -0.00031145 0.00021402 -0.00027987 atom 24 type 2 force = -0.00051317 0.00028886 -0.00027050 atom 25 type 2 force = 0.00012857 0.00062263 -0.00017668 atom 26 type 2 force = 0.00036392 -0.00022115 -0.00000238 atom 27 type 2 force = 0.00026757 -0.00042823 -0.00014279 atom 28 type 2 force = 0.00000021 -0.00012707 0.00007200 Total force = 0.006087 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.59 0.00000404 0.00000008 0.00000003 0.59 0.01 0.00 0.00000008 0.00001791 0.00000031 0.01 2.63 0.05 0.00000003 0.00000031 0.00001042 0.00 0.05 1.53 Entering Dynamics; it = 63 time = 0.09002 pico-seconds new lattice vectors (alat unit) : 1.030929486 -0.000000608 0.000043917 -0.000000731 1.268715706 0.000014870 0.000072174 0.000020311 1.710022633 new unit-cell volume = 2101.5607 (a.u.)^3 new positions in cryst coord C 0.639102238 0.449614211 0.625053811 C 0.860780197 0.550688034 0.124901052 C 0.360632423 0.949595416 0.875018865 C 0.139060174 0.050909984 0.375182936 N 0.862510086 0.584856995 0.625188523 N 0.637415121 0.415512958 0.125102667 N 0.137292985 0.084804548 0.874909495 N 0.362486087 0.915786155 0.374950767 O 0.011592792 0.571686869 0.517927287 O 0.885927998 0.707109455 0.730435407 O 0.488467745 0.428428921 0.017836516 O 0.614000932 0.293446833 0.230484532 O 0.988176607 0.071628004 0.982125351 O 0.113986079 0.207142169 0.769692017 O 0.511444052 0.928451394 0.482283362 O 0.386043011 0.794033822 0.269399212 H 0.581099435 0.426108128 0.741787430 H 0.492942528 0.530792149 0.562351937 H 0.687632734 0.308476452 0.567412548 H 0.918890114 0.574083249 0.241671505 H 0.006962683 0.469588755 0.062092993 H 0.812304208 0.691883035 0.067339404 H 0.418665275 0.926232201 0.758219931 H 0.506760640 0.030713028 0.937742617 H 0.312158885 0.808302479 0.932528025 H 0.081006868 0.074210636 0.258437970 H 0.992997382 0.969688337 0.438021019 H 0.187512397 0.192110590 0.432787862 new positions in cart coord (alat unit) C 0.658914126 0.570444918 1.068890917 C 0.887412298 0.698668571 0.213629617 C 0.371849058 1.204784171 1.496332022 C 0.143388275 0.064597832 0.641578176 N 0.889231774 0.742029429 1.069133099 N 0.657138769 0.527169969 0.213962564 N 0.141602470 0.107610548 1.496122329 N 0.373723987 1.161879673 0.641203836 O 0.011988313 0.725318621 0.885676393 O 0.913381497 0.897135168 1.249110501 O 0.503576776 0.543554566 0.030528669 O 0.633008086 0.372304914 0.394165096 O 1.018811233 0.090894920 1.679501042 O 0.117567010 0.262820086 1.316198855 O 0.527296882 1.177950350 0.824751733 O 0.398001985 1.007408418 0.460707512 H 0.599125767 0.540624787 1.268505151 H 0.508229186 0.673435458 0.961664082 H 0.708941588 0.391380027 0.970323085 H 0.947327936 0.728352785 0.413312636 H 0.007182173 0.595775886 0.106187712 H 0.837432714 0.877803746 0.115197867 H 0.431668423 1.175140486 1.296605402 H 0.522502144 0.038984839 1.603583811 H 0.321880511 1.025524801 1.594669757 H 0.083530967 0.094157399 0.441939439 H 1.023741185 1.230267116 0.749083885 H 0.193343155 0.243742399 0.740088132 Ekin = 0.00035958 Ryd T = 17.6 K Etot = -393.60495997 second order charge density extrapolation NEW K-POINTS 0.2424935 0.1970481 0.1461843 0.5000000 0.2425060 0.1970515 -0.1462095 0.5000000 0.2424933 -0.1970512 0.1461890 0.5000000 0.2425057 -0.1970478 -0.1462048 0.5000000 extrapolated charge 96.06795, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2125.69 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2128.06 secs total energy = -393.60516099 ryd estimated scf accuracy < 0.00013644 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2130.40 secs total energy = -393.60534121 ryd estimated scf accuracy < 0.00043381 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2132.06 secs total energy = -393.60536295 ryd estimated scf accuracy < 0.00005636 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.87E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2133.28 secs total energy = -393.60535502 ryd estimated scf accuracy < 0.00002209 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.30E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2135.10 secs total energy = -393.60535943 ryd estimated scf accuracy < 0.00000061 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.37E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2136.85 secs total energy = -393.60535949 ryd estimated scf accuracy < 0.00000013 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2138.52 secs total energy = -393.60535951 ryd estimated scf accuracy < 0.00000003 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.96E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2140.71 secs total energy = -393.60535951 ryd estimated scf accuracy < 0.00000004 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.96E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2142.21 secs total energy = -393.60535950 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.38E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2143.80 secs total energy = -393.60535951 ryd estimated scf accuracy < 1.7E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.73E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2145.37 secs total energy = -393.60535951 ryd estimated scf accuracy < 6.3E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.54E-13, avg # of iterations = 2.0 total cpu time spent up to now is 2146.73 secs total energy = -393.60535951 ryd estimated scf accuracy < 2.5E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.65E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2148.42 secs total energy = -393.60535951 ryd estimated scf accuracy < 6.3E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.59E-14, avg # of iterations = 3.0 total cpu time spent up to now is 2150.25 secs End of self-consistent calculation ! total energy = -393.60535951 ryd estimated scf accuracy < 8.8E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00133376 0.00178079 -0.00001551 atom 2 type 1 force = -0.00062769 -0.00157337 0.00049423 atom 3 type 1 force = -0.00116317 0.00113274 -0.00072340 atom 4 type 1 force = 0.00096556 -0.00162109 0.00026970 atom 5 type 3 force = 0.00119803 -0.00055326 -0.00071056 atom 6 type 3 force = -0.00065256 0.00018959 -0.00002717 atom 7 type 3 force = -0.00118085 -0.00028520 0.00042197 atom 8 type 3 force = 0.00131239 0.00034144 0.00043028 atom 9 type 4 force = -0.00126766 -0.00006716 0.00075768 atom 10 type 4 force = 0.00054453 -0.00106406 0.00027220 atom 11 type 4 force = 0.00061668 0.00004659 0.00006345 atom 12 type 4 force = -0.00062640 0.00109020 0.00032511 atom 13 type 4 force = 0.00108383 -0.00007722 -0.00045161 atom 14 type 4 force = -0.00053407 -0.00104571 -0.00028359 atom 15 type 4 force = -0.00130766 0.00008133 -0.00062107 atom 16 type 4 force = 0.00058782 0.00102344 -0.00032585 atom 17 type 2 force = 0.00046378 0.00028997 0.00008939 atom 18 type 2 force = 0.00031066 0.00041557 0.00013962 atom 19 type 2 force = 0.00001048 0.00003301 -0.00010757 atom 20 type 2 force = -0.00057445 -0.00035428 -0.00044926 atom 21 type 2 force = -0.00058687 -0.00039819 0.00030333 atom 22 type 2 force = -0.00008814 0.00003075 -0.00014294 atom 23 type 2 force = -0.00057987 0.00035944 0.00047480 atom 24 type 2 force = -0.00013264 0.00047387 0.00003756 atom 25 type 2 force = 0.00001567 0.00035122 0.00006578 atom 26 type 2 force = 0.00036231 -0.00017949 0.00006502 atom 27 type 2 force = 0.00054676 -0.00027348 -0.00034776 atom 28 type 2 force = -0.00003020 -0.00014742 -0.00000384 Total force = 0.006090 Total SCF correction = 0.000007 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.58 0.00000409 -0.00000035 0.00000054 0.60 -0.05 0.08 -0.00000035 0.00001872 0.00000006 -0.05 2.75 0.01 0.00000054 0.00000006 0.00000943 0.08 0.01 1.39 Entering Dynamics; it = 64 time = 0.09148 pico-seconds new lattice vectors (alat unit) : 1.031306504 -0.000000941 0.000044330 -0.000001132 1.269020574 0.000015541 0.000072851 0.000021226 1.710210066 new unit-cell volume = 2103.0650 (a.u.)^3 new positions in cryst coord C 0.639166682 0.449683464 0.625053389 C 0.860748279 0.550622815 0.124917234 C 0.360574797 0.949641208 0.874996040 C 0.139129191 0.050814775 0.375194927 N 0.862543500 0.584844434 0.625176591 N 0.637398781 0.415516811 0.125102266 N 0.137268300 0.084799638 0.874914706 N 0.362529981 0.915795456 0.374959338 O 0.011569685 0.571685860 0.517935597 O 0.886002896 0.706989548 0.730458290 O 0.488526955 0.428432550 0.017840219 O 0.613921337 0.293560585 0.230509723 O 0.988216067 0.071625736 0.982115433 O 0.113918813 0.207034100 0.769670224 O 0.511409596 0.928453134 0.482273536 O 0.386128371 0.794155398 0.269370326 H 0.581289139 0.426204311 0.741811504 H 0.493036669 0.530904873 0.562376777 H 0.687643533 0.308498030 0.567352257 H 0.918801799 0.574038804 0.241624345 H 0.006850974 0.469523004 0.062127181 H 0.812298296 0.691888501 0.067333177 H 0.418602118 0.926263742 0.758256356 H 0.506716624 0.030862620 0.937754340 H 0.312163367 0.808415219 0.932546601 H 0.081200977 0.074132970 0.258459705 H 0.993149215 0.969630586 0.437962475 H 0.187477442 0.191974399 0.432784342 new positions in cart coord (alat unit) C 0.659221783 0.570670234 1.069007920 C 0.887703775 0.698753522 0.213681425 C 0.371925803 1.205132465 1.496457779 C 0.143512115 0.064492828 0.641669099 N 0.889591604 0.742192077 1.069230624 N 0.657362151 0.527301438 0.213985868 N 0.141629333 0.107630928 1.496295340 N 0.373905807 1.162170892 0.641289537 O 0.011968976 0.725492101 0.885788069 O 0.913792964 0.897198953 1.249287384 O 0.503821840 0.543689639 0.030538836 O 0.633157528 0.372538737 0.394251825 O 1.019225124 0.090914450 1.679668620 O 0.117541050 0.262746762 1.316306033 O 0.527454125 1.178235885 0.824826155 O 0.398235425 1.007804893 0.460709302 H 0.599540829 0.540877238 1.268685893 H 0.508512292 0.673740680 0.961812532 H 0.709212232 0.391501742 0.970326819 H 0.947583224 0.728471317 0.413278039 H 0.007069449 0.595835664 0.106258131 H 0.837732638 0.878021407 0.115200638 H 0.431761278 1.175463446 1.296810605 H 0.522648431 0.039184728 1.603779854 H 0.322003133 1.025915046 1.594876986 H 0.083761841 0.094081674 0.442025140 H 1.024272053 1.230489524 0.749066928 H 0.193378017 0.243628472 0.740163432 Ekin = 0.00038382 Ryd T = 17.3 K Etot = -393.60497568 second order charge density extrapolation NEW K-POINTS 0.2424049 0.1970007 0.1461681 0.5000000 0.2424174 0.1970043 -0.1461936 0.5000000 0.2424045 -0.1970039 0.1461730 0.5000000 0.2424171 -0.1970003 -0.1461888 0.5000000 extrapolated charge 96.07007, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2155.66 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2158.02 secs total energy = -393.60518886 ryd estimated scf accuracy < 0.00014680 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2160.37 secs total energy = -393.60538102 ryd estimated scf accuracy < 0.00045901 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2162.02 secs total energy = -393.60540222 ryd estimated scf accuracy < 0.00005921 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.17E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2163.24 secs total energy = -393.60539621 ryd estimated scf accuracy < 0.00001930 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2165.09 secs total energy = -393.60540070 ryd estimated scf accuracy < 0.00000057 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.92E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2166.59 secs total energy = -393.60540057 ryd estimated scf accuracy < 0.00000038 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.92E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2168.30 secs total energy = -393.60540063 ryd estimated scf accuracy < 0.00000006 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.21E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2170.34 secs total energy = -393.60540064 ryd estimated scf accuracy < 0.00000004 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.33E-11, avg # of iterations = 3.5 total cpu time spent up to now is 2171.88 secs total energy = -393.60540064 ryd estimated scf accuracy < 0.00000004 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.12E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2173.36 secs total energy = -393.60540064 ryd estimated scf accuracy < 0.00000001 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.10E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2174.85 secs total energy = -393.60540064 ryd estimated scf accuracy < 2.0E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.12E-12, avg # of iterations = 2.5 total cpu time spent up to now is 2176.47 secs total energy = -393.60540064 ryd estimated scf accuracy < 4.3E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.47E-13, avg # of iterations = 2.2 total cpu time spent up to now is 2178.02 secs total energy = -393.60540064 ryd estimated scf accuracy < 5.8E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.02E-14, avg # of iterations = 3.0 total cpu time spent up to now is 2179.77 secs total energy = -393.60540064 ryd estimated scf accuracy < 1.1E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.17E-14, avg # of iterations = 3.0 total cpu time spent up to now is 2181.70 secs End of self-consistent calculation ! total energy = -393.60540064 ryd estimated scf accuracy < 2.0E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00138378 0.00122979 -0.00040718 atom 2 type 1 force = -0.00111512 -0.00088369 -0.00045679 atom 3 type 1 force = -0.00064199 0.00181153 0.00037986 atom 4 type 1 force = 0.00129755 -0.00147080 -0.00002924 atom 5 type 3 force = 0.00115732 -0.00060120 -0.00056902 atom 6 type 3 force = -0.00057160 0.00040865 0.00000755 atom 7 type 3 force = -0.00105238 -0.00047212 0.00018357 atom 8 type 3 force = 0.00114215 0.00034078 0.00023639 atom 9 type 4 force = -0.00120972 -0.00006905 0.00062772 atom 10 type 4 force = 0.00049621 -0.00101814 0.00026712 atom 11 type 4 force = 0.00062392 0.00002960 0.00002716 atom 12 type 4 force = -0.00057541 0.00097783 0.00040118 atom 13 type 4 force = 0.00106877 -0.00007323 -0.00033424 atom 14 type 4 force = -0.00049940 -0.00094523 -0.00031754 atom 15 type 4 force = -0.00112904 0.00007800 -0.00041804 atom 16 type 4 force = 0.00055948 0.00096503 -0.00032353 atom 17 type 2 force = 0.00044572 0.00024955 -0.00010817 atom 18 type 2 force = 0.00048349 0.00026607 0.00028331 atom 19 type 2 force = -0.00021821 0.00076709 0.00032212 atom 20 type 2 force = -0.00043739 -0.00032388 0.00012222 atom 21 type 2 force = -0.00052341 -0.00041971 0.00022796 atom 22 type 2 force = 0.00012519 -0.00074000 0.00021912 atom 23 type 2 force = -0.00050905 0.00033880 0.00004905 atom 24 type 2 force = -0.00083230 -0.00005196 -0.00048442 atom 25 type 2 force = 0.00002626 0.00028862 0.00009003 atom 26 type 2 force = 0.00027121 -0.00016525 -0.00007317 atom 27 type 2 force = 0.00018258 -0.00057456 -0.00007034 atom 28 type 2 force = 0.00005136 0.00005748 0.00014732 Total force = 0.005827 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.55 0.00000363 -0.00000006 0.00000012 0.53 -0.01 0.02 -0.00000006 0.00001769 -0.00000027 -0.01 2.60 -0.04 0.00000012 -0.00000027 0.00001021 0.02 -0.04 1.50 Entering Dynamics; it = 65 time = 0.09293 pico-seconds new lattice vectors (alat unit) : 1.031687684 -0.000001330 0.000044833 -0.000001600 1.269341794 0.000014993 0.000073679 0.000020478 1.710404474 new unit-cell volume = 2104.6140 (a.u.)^3 new positions in cryst coord C 0.639252977 0.449745140 0.625037696 C 0.860691828 0.550587751 0.124902614 C 0.360549928 0.949700987 0.875006174 C 0.139228153 0.050724190 0.375193309 N 0.862585402 0.584826655 0.625164224 N 0.637381924 0.415526891 0.125102427 N 0.137237588 0.084788190 0.874917790 N 0.362582324 0.915808218 0.374965774 O 0.011538446 0.571684405 0.517945329 O 0.886077798 0.706863760 0.730482948 O 0.488590167 0.428434972 0.017841859 O 0.613839058 0.293674788 0.230544845 O 0.988263220 0.071623110 0.982106582 O 0.113847558 0.206923974 0.769642531 O 0.511367099 0.928455532 0.482264108 O 0.386217390 0.794280924 0.269338852 H 0.581511162 0.426305028 0.741776888 H 0.493202726 0.530975833 0.562435943 H 0.687626447 0.308545899 0.567368367 H 0.918695998 0.573974149 0.241648189 H 0.006690855 0.469417629 0.062168831 H 0.812310014 0.691838660 0.067345434 H 0.418487291 0.926326230 0.758258932 H 0.506621504 0.030851373 0.937719820 H 0.312178407 0.808547042 0.932577592 H 0.081394077 0.074036556 0.258426476 H 0.993197290 0.969487754 0.437952598 H 0.187481268 0.191979391 0.432790126 new positions in cart coord (alat unit) C 0.659554756 0.570892252 1.069102675 C 0.887973481 0.698885457 0.213680832 C 0.372037870 1.205512593 1.496644879 C 0.143667533 0.064393833 0.641739318 N 0.889963862 0.742356571 1.069331128 N 0.657587634 0.527447363 0.214010556 N 0.141650657 0.107642927 1.496470727 N 0.374097881 1.162480843 0.641373124 O 0.011941320 0.725673499 0.885905096 O 0.914208242 0.897265494 1.249471627 O 0.504073087 0.543830131 0.030545124 O 0.633306713 0.372777587 0.394356859 O 1.019651240 0.090933004 1.679844874 O 0.117511499 0.262672858 1.316408236 O 0.527605186 1.178536606 0.824903535 O 0.398474299 1.008218975 0.460707603 H 0.599991876 0.541141207 1.268770971 H 0.508871768 0.674000678 0.962023026 H 0.709457046 0.391660910 0.970464849 H 0.947824233 0.728573103 0.413365937 H 0.006906702 0.595852679 0.106341184 H 0.838054092 0.878180024 0.115234723 H 0.431802571 1.175839569 1.296962120 H 0.522744207 0.039179466 1.603903352 H 0.322138036 1.026341235 1.595111004 H 0.083992189 0.093982879 0.442018559 H 1.024700130 1.230618972 0.749135147 H 0.193453695 0.243696078 0.740257451 Ekin = 0.00041174 Ryd T = 17.1 K Etot = -393.60498889 second order charge density extrapolation NEW K-POINTS 0.2423153 0.1969510 0.1461515 0.5000000 0.2423280 0.1969545 -0.1461771 0.5000000 0.2423148 -0.1969539 0.1461562 0.5000000 0.2423275 -0.1969504 -0.1461723 0.5000000 extrapolated charge 96.07191, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2187.19 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2189.56 secs total energy = -393.60521861 ryd estimated scf accuracy < 0.00015561 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2191.90 secs total energy = -393.60542229 ryd estimated scf accuracy < 0.00048985 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2193.55 secs total energy = -393.60544761 ryd estimated scf accuracy < 0.00006306 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.57E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2194.78 secs total energy = -393.60543895 ryd estimated scf accuracy < 0.00002548 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.65E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2196.60 secs total energy = -393.60544337 ryd estimated scf accuracy < 0.00000114 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2198.08 secs total energy = -393.60544331 ryd estimated scf accuracy < 0.00000038 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.95E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2199.78 secs total energy = -393.60544337 ryd estimated scf accuracy < 0.00000004 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.65E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2202.25 secs total energy = -393.60544339 ryd estimated scf accuracy < 0.00000007 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.65E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2203.75 secs total energy = -393.60544337 ryd estimated scf accuracy < 0.00000004 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.65E-11, avg # of iterations = 2.5 total cpu time spent up to now is 2205.44 secs total energy = -393.60544338 ryd estimated scf accuracy < 2.1E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.22E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2207.08 secs total energy = -393.60544338 ryd estimated scf accuracy < 9.8E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.02E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2208.53 secs total energy = -393.60544338 ryd estimated scf accuracy < 3.2E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.29E-13, avg # of iterations = 2.0 total cpu time spent up to now is 2210.12 secs total energy = -393.60544338 ryd estimated scf accuracy < 3.6E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.72E-14, avg # of iterations = 3.0 total cpu time spent up to now is 2211.97 secs End of self-consistent calculation ! total energy = -393.60544338 ryd estimated scf accuracy < 8.0E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00170419 0.00104873 -0.00040446 atom 2 type 1 force = -0.00113078 -0.00098849 0.00020324 atom 3 type 1 force = -0.00105541 0.00173834 0.00002081 atom 4 type 1 force = 0.00080544 -0.00096756 0.00034385 atom 5 type 3 force = 0.00104965 -0.00064079 -0.00035268 atom 6 type 3 force = -0.00062457 0.00053244 0.00010107 atom 7 type 3 force = -0.00076864 -0.00047733 0.00004046 atom 8 type 3 force = 0.00092408 0.00038825 -0.00000787 atom 9 type 4 force = -0.00101950 -0.00005929 0.00039600 atom 10 type 4 force = 0.00044344 -0.00100484 0.00023024 atom 11 type 4 force = 0.00060213 -0.00001734 0.00001478 atom 12 type 4 force = -0.00045649 0.00104881 0.00027449 atom 13 type 4 force = 0.00097436 -0.00007718 -0.00023090 atom 14 type 4 force = -0.00045350 -0.00098898 -0.00025694 atom 15 type 4 force = -0.00087175 0.00005181 -0.00014755 atom 16 type 4 force = 0.00054590 0.00089142 -0.00031826 atom 17 type 2 force = 0.00028930 0.00017403 0.00020111 atom 18 type 2 force = 0.00023002 0.00040711 0.00005588 atom 19 type 2 force = -0.00021251 0.00088114 0.00028940 atom 20 type 2 force = -0.00053364 -0.00035702 -0.00032481 atom 21 type 2 force = -0.00038873 -0.00039294 0.00011804 atom 22 type 2 force = 0.00011780 -0.00075475 0.00015201 atom 23 type 2 force = -0.00051488 0.00030949 0.00015083 atom 24 type 2 force = -0.00054873 0.00026956 -0.00026592 atom 25 type 2 force = -0.00001523 0.00011335 0.00011034 atom 26 type 2 force = 0.00029951 -0.00021535 0.00025961 atom 27 type 2 force = 0.00075394 -0.00017726 -0.00045174 atom 28 type 2 force = -0.00014539 -0.00073537 -0.00020103 Total force = 0.005485 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.50 0.00000388 -0.00000043 0.00000024 0.57 -0.06 0.03 -0.00000043 0.00001695 -0.00000033 -0.06 2.49 -0.05 0.00000024 -0.00000033 0.00000985 0.03 -0.05 1.45 Entering Dynamics; it = 66 time = 0.09438 pico-seconds new lattice vectors (alat unit) : 1.032073323 -0.000002130 0.000045516 -0.000002563 1.269678691 0.000014758 0.000074801 0.000020157 1.710605615 new unit-cell volume = 2106.2072 (a.u.)^3 new positions in cryst coord C 0.639363978 0.449800249 0.625021818 C 0.860632911 0.550545706 0.124909596 C 0.360501481 0.949764973 0.875006437 C 0.139322358 0.050631731 0.375218336 N 0.862634494 0.584802153 0.625154374 N 0.637361972 0.415540806 0.125104440 N 0.137203746 0.084770899 0.874918776 N 0.362638653 0.915827647 0.374965295 O 0.011499615 0.571682565 0.517954353 O 0.886149698 0.706730210 0.730505785 O 0.488656893 0.428433328 0.017842843 O 0.613770813 0.293803911 0.230569925 O 0.988317041 0.071619627 0.982098908 O 0.113780698 0.206804425 0.769619414 O 0.511317865 0.928457903 0.482259211 O 0.386313005 0.794408451 0.269304748 H 0.581674795 0.426385462 0.741850062 H 0.493302780 0.531128233 0.562449007 H 0.687591454 0.308665687 0.567396887 H 0.918572137 0.573907178 0.241598832 H 0.006506463 0.469264464 0.062202009 H 0.812331151 0.691727707 0.067361340 H 0.418325472 0.926404895 0.758288563 H 0.506491900 0.030909294 0.937682685 H 0.312161566 0.808641029 0.932647833 H 0.081522056 0.073961215 0.258496778 H 0.993341503 0.969467320 0.437900068 H 0.187468340 0.191928911 0.432778603 new positions in cart coord (alat unit) C 0.659916105 0.571113028 1.069201571 C 0.888244201 0.699016835 0.213718353 C 0.372126978 1.205913217 1.496821349 C 0.143818826 0.064293296 0.641857682 N 0.890347312 0.742521596 1.069440476 N 0.657812581 0.527604471 0.214039500 N 0.141669553 0.107649147 1.496648467 N 0.374295380 1.162813634 0.641447759 O 0.011905724 0.725863587 0.886024584 O 0.914624295 0.897333125 1.249658060 O 0.504329980 0.543971986 0.030550632 O 0.633472976 0.373039905 0.394446481 O 1.020088930 0.090951605 1.680029947 O 0.117487061 0.262590443 1.316523521 O 0.527751221 1.178851847 0.824992289 O 0.398721455 1.008648088 0.460703522 H 0.600385437 0.541386249 1.269045650 H 0.509165350 0.674372486 0.962158721 H 0.709686447 0.391916217 0.970628152 H 0.948050398 0.728680627 0.413330598 H 0.006718597 0.595816330 0.106410327 H 0.838388576 0.878271557 0.115275868 H 0.431796906 1.176250947 1.297165385 H 0.522806838 0.039262693 1.604028774 H 0.322241315 1.026732418 1.595418761 H 0.084155885 0.093912016 0.442190842 H 1.025231537 1.230918708 0.749133834 H 0.193512952 0.243696373 0.740324873 Ekin = 0.00044079 Ryd T = 16.8 K Etot = -393.60500259 second order charge density extrapolation NEW K-POINTS 0.2422248 0.1968990 0.1461342 0.5000000 0.2422377 0.1969024 -0.1461600 0.5000000 0.2422240 -0.1969014 0.1461388 0.5000000 0.2422369 -0.1968980 -0.1461553 0.5000000 extrapolated charge 96.07378, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2217.39 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2219.75 secs total energy = -393.60525561 ryd estimated scf accuracy < 0.00015877 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2222.10 secs total energy = -393.60546643 ryd estimated scf accuracy < 0.00051357 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2223.77 secs total energy = -393.60549380 ryd estimated scf accuracy < 0.00006706 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.99E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2225.01 secs total energy = -393.60548173 ryd estimated scf accuracy < 0.00002986 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.11E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2226.83 secs total energy = -393.60548775 ryd estimated scf accuracy < 0.00000056 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.88E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2228.81 secs total energy = -393.60548797 ryd estimated scf accuracy < 0.00000012 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2230.58 secs total energy = -393.60548796 ryd estimated scf accuracy < 0.00000009 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.94E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2232.29 secs total energy = -393.60548797 ryd estimated scf accuracy < 0.00000005 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.94E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2233.91 secs total energy = -393.60548797 ryd estimated scf accuracy < 0.00000001 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2235.50 secs total energy = -393.60548797 ryd estimated scf accuracy < 1.2E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.29E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2236.95 secs total energy = -393.60548797 ryd estimated scf accuracy < 4.1E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.24E-13, avg # of iterations = 2.0 total cpu time spent up to now is 2238.42 secs total energy = -393.60548797 ryd estimated scf accuracy < 1.2E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.24E-13, avg # of iterations = 3.2 total cpu time spent up to now is 2240.20 secs total energy = -393.60548797 ryd estimated scf accuracy < 4.7E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.87E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2241.93 secs End of self-consistent calculation ! total energy = -393.60548797 ryd estimated scf accuracy < 5.3E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00077453 0.00173789 0.00059954 atom 2 type 1 force = -0.00121345 -0.00154816 -0.00023484 atom 3 type 1 force = -0.00152052 0.00138361 0.00050210 atom 4 type 1 force = 0.00114626 -0.00034481 0.00030948 atom 5 type 3 force = 0.00087520 -0.00070095 -0.00009974 atom 6 type 3 force = -0.00061821 0.00079430 0.00009960 atom 7 type 3 force = -0.00055049 -0.00054473 -0.00003514 atom 8 type 3 force = 0.00070505 0.00037767 -0.00010687 atom 9 type 4 force = -0.00075957 -0.00005778 0.00010032 atom 10 type 4 force = 0.00042614 -0.00093196 0.00024831 atom 11 type 4 force = 0.00057110 -0.00004099 -0.00002762 atom 12 type 4 force = -0.00042554 0.00089975 0.00038791 atom 13 type 4 force = 0.00084324 -0.00007193 -0.00009319 atom 14 type 4 force = -0.00043997 -0.00092841 -0.00031257 atom 15 type 4 force = -0.00064702 0.00002989 0.00001668 atom 16 type 4 force = 0.00050518 0.00088121 -0.00030312 atom 17 type 2 force = 0.00050414 0.00029587 -0.00077832 atom 18 type 2 force = 0.00067969 0.00003712 0.00038718 atom 19 type 2 force = -0.00005173 0.00040802 -0.00004032 atom 20 type 2 force = -0.00035945 -0.00027744 0.00021212 atom 21 type 2 force = -0.00038139 -0.00023756 0.00013999 atom 22 type 2 force = 0.00006275 -0.00049217 -0.00004882 atom 23 type 2 force = -0.00038125 0.00018603 -0.00015969 atom 24 type 2 force = -0.00039672 0.00040930 -0.00016488 atom 25 type 2 force = 0.00011670 0.00043755 -0.00015557 atom 26 type 2 force = 0.00022807 -0.00019198 -0.00011010 atom 27 type 2 force = 0.00045321 -0.00050251 -0.00009326 atom 28 type 2 force = -0.00014595 -0.00100681 -0.00023921 Total force = 0.005380 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.58 0.00000434 -0.00000020 0.00000014 0.64 -0.03 0.02 -0.00000020 0.00001724 -0.00000004 -0.03 2.54 -0.01 0.00000014 -0.00000004 0.00001075 0.02 -0.01 1.58 Entering Dynamics; it = 67 time = 0.09583 pico-seconds new lattice vectors (alat unit) : 1.032463945 -0.000003123 0.000046305 -0.000003758 1.270031555 0.000014490 0.000076097 0.000019791 1.710814103 new unit-cell volume = 2107.8468 (a.u.)^3 new positions in cryst coord C 0.639404732 0.449878496 0.625042560 C 0.860577487 0.550487589 0.124902740 C 0.360426682 0.949819399 0.875021658 C 0.139451731 0.050601358 0.375239384 N 0.862685796 0.584768470 0.625151006 N 0.637341978 0.415561984 0.125106389 N 0.137172542 0.084745436 0.874917502 N 0.362696258 0.915852928 0.374959885 O 0.011454928 0.571679778 0.517957757 O 0.886225909 0.706594022 0.730533008 O 0.488726609 0.428429200 0.017840744 O 0.613698515 0.293928624 0.230610423 O 0.988376687 0.071615476 0.982094994 O 0.113710508 0.206683483 0.769588859 O 0.511264942 0.928459882 0.482260165 O 0.386406957 0.794542737 0.269270164 H 0.581728268 0.426410931 0.741793796 H 0.493460427 0.531129855 0.562503980 H 0.687570044 0.308813991 0.567382276 H 0.918469530 0.573842003 0.241641760 H 0.006257377 0.469140412 0.062257588 H 0.812353771 0.691581076 0.067348295 H 0.418156984 0.926470991 0.758242220 H 0.506353552 0.031029417 0.937648297 H 0.312188908 0.808721907 0.932624948 H 0.081618911 0.073894344 0.258464412 H 0.993463968 0.969347992 0.437887746 H 0.187445599 0.191797805 0.432755734 new positions in cart coord (alat unit) C 0.660208206 0.571370260 1.069367752 C 0.888522664 0.699136393 0.213733194 C 0.372190571 1.206316800 1.497029846 C 0.144007249 0.064272313 0.641972021 N 0.890737355 0.742684088 1.069565578 N 0.658040571 0.527777318 0.214069308 N 0.141691964 0.107646265 1.496828782 N 0.374495901 1.163168406 0.641516726 O 0.011864067 0.726061573 0.886138250 O 0.915049235 0.897408394 1.249857448 O 0.504592350 0.544117429 0.030551035 O 0.633638034 0.373301275 0.394564241 O 1.020537759 0.090970264 1.680228770 O 0.117459787 0.262509422 1.316631733 O 0.527895828 1.179181295 0.825094619 O 0.398968756 1.009098470 0.460700600 H 0.600668309 0.541568201 1.269104403 H 0.509520908 0.674561266 0.962370288 H 0.709933296 0.392212595 0.970721912 H 0.948302906 0.728799365 0.413454976 H 0.006463490 0.595824340 0.106518248 H 0.838728506 0.878328585 0.115268051 H 0.431786228 1.176661094 1.297244271 H 0.522863022 0.039425314 1.604165826 H 0.322391722 1.027119824 1.595574088 H 0.084287974 0.093853009 0.442189412 H 1.025745407 1.231108101 0.749204580 H 0.193563034 0.243597244 0.740376071 Ekin = 0.00047536 Ryd T = 16.6 K Etot = -393.60501261 second order charge density extrapolation NEW K-POINTS 0.2421332 0.1968446 0.1461162 0.5000000 0.2421464 0.1968479 -0.1461423 0.5000000 0.2421321 -0.1968465 0.1461208 0.5000000 0.2421452 -0.1968431 -0.1461378 0.5000000 extrapolated charge 96.07572, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2247.35 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2249.71 secs total energy = -393.60528360 ryd estimated scf accuracy < 0.00017224 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.79E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2252.08 secs total energy = -393.60550911 ryd estimated scf accuracy < 0.00054818 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.79E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2253.73 secs total energy = -393.60553721 ryd estimated scf accuracy < 0.00007060 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.35E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2254.95 secs total energy = -393.60552645 ryd estimated scf accuracy < 0.00002799 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2256.78 secs total energy = -393.60553269 ryd estimated scf accuracy < 0.00000049 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.14E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2258.78 secs total energy = -393.60553284 ryd estimated scf accuracy < 0.00000010 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2260.88 secs total energy = -393.60553283 ryd estimated scf accuracy < 0.00000013 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2262.68 secs total energy = -393.60553285 ryd estimated scf accuracy < 0.00000005 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.41E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2264.35 secs total energy = -393.60553285 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.25E-11, avg # of iterations = 2.2 total cpu time spent up to now is 2265.88 secs total energy = -393.60553285 ryd estimated scf accuracy < 3.0E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.14E-12, avg # of iterations = 2.5 total cpu time spent up to now is 2267.45 secs total energy = -393.60553285 ryd estimated scf accuracy < 6.2E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.48E-13, avg # of iterations = 2.2 total cpu time spent up to now is 2268.97 secs total energy = -393.60553285 ryd estimated scf accuracy < 1.8E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.87E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2270.55 secs total energy = -393.60553285 ryd estimated scf accuracy < 8.8E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.15E-14, avg # of iterations = 3.2 total cpu time spent up to now is 2272.33 secs End of self-consistent calculation ! total energy = -393.60553285 ryd estimated scf accuracy < 6.6E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00140798 0.00142317 0.00015012 atom 2 type 1 force = -0.00143741 -0.00164646 0.00080155 atom 3 type 1 force = -0.00126447 0.00155863 -0.00033731 atom 4 type 1 force = 0.00020640 -0.00131707 -0.00067393 atom 5 type 3 force = 0.00053237 -0.00063758 0.00021202 atom 6 type 3 force = -0.00069932 0.00075623 0.00029355 atom 7 type 3 force = -0.00050676 -0.00053910 -0.00014037 atom 8 type 3 force = 0.00058507 0.00052086 -0.00015565 atom 9 type 4 force = -0.00067380 -0.00010734 -0.00002345 atom 10 type 4 force = 0.00045444 -0.00091415 0.00023838 atom 11 type 4 force = 0.00056700 -0.00006813 0.00000061 atom 12 type 4 force = -0.00036351 0.00100801 0.00020692 atom 13 type 4 force = 0.00072708 -0.00004386 -0.00001358 atom 14 type 4 force = -0.00038183 -0.00099371 -0.00021081 atom 15 type 4 force = -0.00047848 -0.00002457 0.00011135 atom 16 type 4 force = 0.00044852 0.00085306 -0.00027809 atom 17 type 2 force = 0.00043922 0.00027194 -0.00019396 atom 18 type 2 force = 0.00027162 0.00044146 0.00006622 atom 19 type 2 force = -0.00003589 0.00028797 -0.00004649 atom 20 type 2 force = -0.00049957 -0.00032538 -0.00041063 atom 21 type 2 force = 0.00012159 -0.00044542 -0.00015106 atom 22 type 2 force = 0.00000068 -0.00015812 -0.00021509 atom 23 type 2 force = -0.00047506 0.00026503 0.00048479 atom 24 type 2 force = -0.00043299 0.00030799 -0.00020051 atom 25 type 2 force = 0.00005887 0.00030226 0.00000963 atom 26 type 2 force = 0.00045487 -0.00025989 0.00063116 atom 27 type 2 force = 0.00087304 -0.00018922 -0.00034069 atom 28 type 2 force = 0.00010038 -0.00032660 0.00018532 Total force = 0.005397 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.60 0.00000471 -0.00000075 0.00000011 0.69 -0.11 0.02 -0.00000075 0.00001820 0.00000027 -0.11 2.68 0.04 0.00000011 0.00000027 0.00000973 0.02 0.04 1.43 Entering Dynamics; it = 68 time = 0.09728 pico-seconds new lattice vectors (alat unit) : 1.032859970 -0.000004832 0.000047174 -0.000005814 1.270401281 0.000014720 0.000077525 0.000020106 1.711029255 new unit-cell volume = 2109.5344 (a.u.)^3 new positions in cryst coord C 0.639486574 0.449944552 0.625047376 C 0.860516154 0.550430618 0.124924217 C 0.360358923 0.949888027 0.875009917 C 0.139456251 0.050568370 0.375226413 N 0.862727073 0.584727733 0.625161361 N 0.637315984 0.415584724 0.125113106 N 0.137139634 0.084716879 0.874911885 N 0.362747016 0.915890124 0.374951603 O 0.011407011 0.571673485 0.517956656 O 0.886310433 0.706455281 0.730560120 O 0.488799320 0.428422016 0.017840818 O 0.613637575 0.294067765 0.230631529 O 0.988440917 0.071612348 0.982094321 O 0.113648716 0.206551362 0.769568035 O 0.511211864 0.928457559 0.482267806 O 0.386497631 0.794684159 0.269235603 H 0.581845419 0.426470131 0.741768000 H 0.493528386 0.531234176 0.562511832 H 0.687544020 0.308984037 0.567361594 H 0.918378466 0.573794343 0.241591536 H 0.006287914 0.469072172 0.062238196 H 0.812353050 0.691513241 0.067273239 H 0.418057749 0.926516394 0.758308897 H 0.506154152 0.031143022 0.937592275 H 0.312213458 0.808826725 0.932629114 H 0.081681379 0.073866140 0.258520988 H 0.993684369 0.969314615 0.437834960 H 0.187489453 0.191701796 0.432804249 new positions in cart coord (alat unit) C 0.660545925 0.571619612 1.069511136 C 0.888799174 0.699266115 0.213797686 C 0.372262619 1.206754818 1.497198548 C 0.144067574 0.064248993 0.642030692 N 0.891121325 0.742847262 1.069718683 N 0.658265451 0.527958802 0.214108367 N 0.141713374 0.107641359 1.497007547 N 0.374690615 1.163553773 0.641583756 O 0.011818676 0.726265086 0.886247945 O 0.915487097 0.897492099 1.250061947 O 0.504860143 0.544265874 0.030555526 O 0.633817858 0.373585737 0.394650570 O 1.020996777 0.090991387 1.680439798 O 0.117441669 0.262418038 1.316761824 O 0.528042261 1.179520899 0.825212109 O 0.399214184 1.009571319 0.460699924 H 0.601019869 0.541800302 1.269220473 H 0.509786234 0.674889502 0.962505303 H 0.710178885 0.392541801 0.970809268 H 0.948571748 0.728949488 0.413421956 H 0.006496632 0.595911109 0.106498576 H 0.839048142 0.878496734 0.115154981 H 0.431848516 1.177060840 1.297522067 H 0.522858869 0.039580539 1.604272148 H 0.322540382 1.027551751 1.595782332 H 0.084385039 0.093844443 0.442341915 H 1.026365115 1.231422530 0.749209570 H 0.193682789 0.243546003 0.740552398 Ekin = 0.00049835 Ryd T = 16.4 K Etot = -393.60503449 second order charge density extrapolation NEW K-POINTS 0.2420406 0.1967876 0.1460976 0.5000000 0.2420540 0.1967910 -0.1461242 0.5000000 0.2420388 -0.1967888 0.1461022 0.5000000 0.2420521 -0.1967854 -0.1461195 0.5000000 extrapolated charge 96.07798, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2278.05 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.88E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2280.44 secs total energy = -393.60530949 ryd estimated scf accuracy < 0.00018754 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2282.79 secs total energy = -393.60555061 ryd estimated scf accuracy < 0.00058162 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2284.44 secs total energy = -393.60558046 ryd estimated scf accuracy < 0.00007349 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.66E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2285.66 secs total energy = -393.60557104 ryd estimated scf accuracy < 0.00002753 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.87E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2287.48 secs total energy = -393.60557664 ryd estimated scf accuracy < 0.00000080 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.38E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2289.23 secs total energy = -393.60557674 ryd estimated scf accuracy < 0.00000017 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.75E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2291.03 secs total energy = -393.60557673 ryd estimated scf accuracy < 0.00000009 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.01E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2292.88 secs total energy = -393.60557675 ryd estimated scf accuracy < 0.00000005 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.70E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2294.56 secs total energy = -393.60557674 ryd estimated scf accuracy < 0.00000003 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.45E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2296.09 secs total energy = -393.60557675 ryd estimated scf accuracy < 3.6E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.76E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2297.65 secs total energy = -393.60557675 ryd estimated scf accuracy < 8.9E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.23E-13, avg # of iterations = 2.0 total cpu time spent up to now is 2299.03 secs total energy = -393.60557675 ryd estimated scf accuracy < 2.8E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.90E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2300.78 secs total energy = -393.60557675 ryd estimated scf accuracy < 3.1E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.22E-14, avg # of iterations = 3.2 total cpu time spent up to now is 2302.67 secs End of self-consistent calculation ! total energy = -393.60557675 ryd estimated scf accuracy < 7.3E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00092391 0.00199851 -0.00018339 atom 2 type 1 force = -0.00100788 -0.00160818 -0.00079693 atom 3 type 1 force = -0.00161125 0.00145639 0.00023647 atom 4 type 1 force = 0.00138550 -0.00096270 -0.00015776 atom 5 type 3 force = 0.00053144 -0.00059101 0.00008200 atom 6 type 3 force = -0.00044746 0.00095687 0.00014560 atom 7 type 3 force = -0.00043874 -0.00067463 -0.00012306 atom 8 type 3 force = 0.00035483 0.00059513 -0.00018930 atom 9 type 4 force = -0.00071329 -0.00012156 0.00004953 atom 10 type 4 force = 0.00042624 -0.00087395 0.00030856 atom 11 type 4 force = 0.00051843 -0.00004802 -0.00004694 atom 12 type 4 force = -0.00039446 0.00078785 0.00045034 atom 13 type 4 force = 0.00068807 -0.00004762 0.00001107 atom 14 type 4 force = -0.00039870 -0.00085288 -0.00034866 atom 15 type 4 force = -0.00057268 0.00000226 -0.00001491 atom 16 type 4 force = 0.00041256 0.00087440 -0.00023989 atom 17 type 2 force = 0.00039262 0.00023140 -0.00001958 atom 18 type 2 force = 0.00072508 0.00020546 0.00037376 atom 19 type 2 force = 0.00006804 -0.00010173 -0.00022152 atom 20 type 2 force = -0.00037150 -0.00022388 0.00016442 atom 21 type 2 force = -0.00071012 -0.00001251 0.00041344 atom 22 type 2 force = 0.00015665 -0.00070443 0.00017640 atom 23 type 2 force = -0.00032622 0.00020658 -0.00017654 atom 24 type 2 force = -0.00020667 0.00040324 -0.00002524 atom 25 type 2 force = 0.00007375 0.00034100 0.00003240 atom 26 type 2 force = 0.00032178 -0.00014727 0.00002422 atom 27 type 2 force = 0.00027485 -0.00057140 0.00008115 atom 28 type 2 force = -0.00005476 -0.00051731 -0.00000563 Total force = 0.005392 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.63 0.00000376 0.00000024 -0.00000007 0.55 0.04 -0.01 0.00000024 0.00001809 0.00000012 0.04 2.66 0.02 -0.00000007 0.00000012 0.00001135 -0.01 0.02 1.67 Entering Dynamics; it = 69 time = 0.09874 pico-seconds new lattice vectors (alat unit) : 1.033260317 -0.000004413 0.000046823 -0.000005309 1.270787784 0.000014803 0.000076948 0.000020219 1.711252179 new unit-cell volume = 2111.2692 (a.u.)^3 new positions in cryst coord C 0.639537681 0.450036741 0.625040835 C 0.860474257 0.550375401 0.124902480 C 0.360268879 0.949953724 0.875018380 C 0.139491803 0.050549642 0.375224512 N 0.862774827 0.584684537 0.625165720 N 0.637297520 0.415617659 0.125116702 N 0.137110808 0.084680470 0.874906976 N 0.362781817 0.915938468 0.374940130 O 0.011355212 0.571666282 0.517958895 O 0.886393900 0.706315219 0.730597377 O 0.488874706 0.428416358 0.017836585 O 0.613565153 0.294184949 0.230682421 O 0.988509215 0.071608486 0.982095008 O 0.113577192 0.206427001 0.769529610 O 0.511155737 0.928457783 0.482266808 O 0.386583902 0.794834157 0.269204773 H 0.582003671 0.426545830 0.741764922 H 0.493681721 0.531264598 0.562560299 H 0.687549003 0.308974864 0.567353417 H 0.918288019 0.573750327 0.241621956 H 0.006240063 0.469077378 0.062255788 H 0.812378952 0.691420633 0.067292985 H 0.417986360 0.926553650 0.758278236 H 0.506038115 0.031335272 0.937585179 H 0.312248295 0.808957337 0.932638527 H 0.081783619 0.073828769 0.258519767 H 0.993751422 0.969179076 0.437852883 H 0.187470088 0.191570924 0.432801307 new positions in cart coord (alat unit) C 0.660854614 0.571911008 1.069639097 C 0.889100593 0.699409065 0.213788078 C 0.372313824 1.207205691 1.497408042 C 0.144159950 0.064244839 0.642111043 N 0.891515992 0.743018801 1.069865254 N 0.658501658 0.528161562 0.214142221 N 0.141738030 0.107627992 1.497194142 N 0.374872043 1.163969397 0.641647660 O 0.011769710 0.726476951 0.886367283 O 0.915928110 0.897587613 1.250288313 O 0.505133932 0.544424478 0.030552127 O 0.633988713 0.373848596 0.394788879 O 1.021462535 0.091014685 1.680659568 O 0.117412924 0.262339969 1.316867597 O 0.528189119 1.179880305 0.825317804 O 0.399458300 1.010069274 0.460707121 H 0.601416110 0.542061660 1.269380404 H 0.510142199 0.675133757 0.962713517 H 0.710459117 0.392649920 0.970921538 H 0.948846115 0.729115740 0.413527589 H 0.006449909 0.596099033 0.106542588 H 0.839400440 0.878646670 0.115203540 H 0.431942147 1.177466548 1.297638570 H 0.522941082 0.039837205 1.604468838 H 0.322701242 1.028030581 1.596006308 H 0.084523268 0.093825564 0.442397436 H 1.026832456 1.231625399 0.749337577 H 0.193737689 0.243453913 0.740643794 Ekin = 0.00051211 Ryd T = 16.1 K Etot = -393.60506464 second order charge density extrapolation NEW K-POINTS 0.2419468 0.1967277 0.1460786 0.5000000 0.2419600 0.1967311 -0.1461051 0.5000000 0.2419451 -0.1967291 0.1460833 0.5000000 0.2419584 -0.1967256 -0.1461004 0.5000000 extrapolated charge 96.08008, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2308.09 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.05E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2310.46 secs total energy = -393.60533365 ryd estimated scf accuracy < 0.00020146 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2312.80 secs total energy = -393.60559174 ryd estimated scf accuracy < 0.00061264 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2314.45 secs total energy = -393.60562227 ryd estimated scf accuracy < 0.00007719 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2315.70 secs total energy = -393.60561518 ryd estimated scf accuracy < 0.00002697 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.81E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2317.52 secs total energy = -393.60561979 ryd estimated scf accuracy < 0.00000209 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.18E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2318.75 secs total energy = -393.60561938 ryd estimated scf accuracy < 0.00000181 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2320.12 secs total energy = -393.60561902 ryd estimated scf accuracy < 0.00000068 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.13E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2321.86 secs total energy = -393.60561928 ryd estimated scf accuracy < 0.00000014 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2323.21 secs total energy = -393.60561924 ryd estimated scf accuracy < 0.00000010 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2324.67 secs total energy = -393.60561925 ryd estimated scf accuracy < 0.00000002 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.99E-11, avg # of iterations = 2.5 total cpu time spent up to now is 2326.15 secs total energy = -393.60561925 ryd estimated scf accuracy < 6.9E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.22E-12, avg # of iterations = 2.5 total cpu time spent up to now is 2327.54 secs total energy = -393.60561925 ryd estimated scf accuracy < 2.3E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.37E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2329.05 secs total energy = -393.60561925 ryd estimated scf accuracy < 6.2E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.42E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2330.79 secs total energy = -393.60561925 ryd estimated scf accuracy < 2.0E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.08E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2332.51 secs total energy = -393.60561925 ryd estimated scf accuracy < 1.6E-11 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.66E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2334.52 secs End of self-consistent calculation ! total energy = -393.60561925 ryd estimated scf accuracy < 7.6E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00160454 0.00069416 -0.00018982 atom 2 type 1 force = -0.00086277 -0.00160699 0.00013792 atom 3 type 1 force = -0.00079758 0.00192625 -0.00023042 atom 4 type 1 force = 0.00094511 -0.00194635 -0.00001340 atom 5 type 3 force = 0.00039575 -0.00040964 0.00017601 atom 6 type 3 force = -0.00039011 0.00061209 0.00039250 atom 7 type 3 force = -0.00050597 -0.00050487 -0.00036893 atom 8 type 3 force = 0.00027247 0.00064470 -0.00013018 atom 9 type 4 force = -0.00063666 -0.00012668 0.00003300 atom 10 type 4 force = 0.00039844 -0.00099861 0.00018000 atom 11 type 4 force = 0.00053358 -0.00005206 0.00005788 atom 12 type 4 force = -0.00028093 0.00119140 -0.00000621 atom 13 type 4 force = 0.00064566 -0.00002710 0.00000050 atom 14 type 4 force = -0.00033639 -0.00103293 -0.00011407 atom 15 type 4 force = -0.00062932 0.00004247 -0.00006549 atom 16 type 4 force = 0.00032621 0.00088156 -0.00026588 atom 17 type 2 force = 0.00035762 0.00025259 -0.00007842 atom 18 type 2 force = 0.00034667 0.00052788 0.00005298 atom 19 type 2 force = -0.00017039 0.00079189 0.00020385 atom 20 type 2 force = -0.00052876 -0.00032537 -0.00048310 atom 21 type 2 force = -0.00073832 -0.00012375 0.00036995 atom 22 type 2 force = 0.00007022 -0.00052725 0.00003636 atom 23 type 2 force = -0.00051893 0.00032489 0.00048197 atom 24 type 2 force = -0.00066419 0.00000145 -0.00036563 atom 25 type 2 force = 0.00001113 0.00012362 0.00020656 atom 26 type 2 force = 0.00028735 -0.00014371 0.00010155 atom 27 type 2 force = 0.00083920 -0.00012325 -0.00036307 atom 28 type 2 force = 0.00002635 -0.00006639 0.00024357 Total force = 0.005408 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.42 0.00000275 -0.00000024 0.00000030 0.40 -0.03 0.04 -0.00000024 0.00001725 -0.00000007 -0.03 2.54 -0.01 0.00000030 -0.00000007 0.00000892 0.04 -0.01 1.31 Entering Dynamics; it = 70 time = 0.10019 pico-seconds new lattice vectors (alat unit) : 1.033663836 -0.000004636 0.000047052 -0.000005578 1.271190304 0.000014774 0.000077325 0.000020179 1.711481221 new unit-cell volume = 2113.0455 (a.u.)^3 new positions in cryst coord C 0.639635767 0.450069149 0.625033877 C 0.860431362 0.550310047 0.124907464 C 0.360223359 0.950046528 0.875009756 C 0.139514235 0.050509879 0.375224433 N 0.862824099 0.584643022 0.625179225 N 0.637275155 0.415645931 0.125130570 N 0.137075887 0.084652405 0.874891375 N 0.362810476 0.915994175 0.374931800 O 0.011299809 0.571657271 0.517960633 O 0.886468142 0.706162315 0.730617810 O 0.488951561 0.428410232 0.017841801 O 0.613528607 0.294314423 0.230681334 O 0.988581477 0.071606047 0.982095031 O 0.113522556 0.206288569 0.769518522 O 0.511096503 0.928461099 0.482263021 O 0.386654704 0.794991937 0.269168940 H 0.582183095 0.426649609 0.741740421 H 0.493775057 0.531392389 0.562566341 H 0.687535015 0.309024906 0.567364884 H 0.918205274 0.573708847 0.241571309 H 0.006120539 0.469059665 0.062291413 H 0.812400294 0.691283874 0.067298732 H 0.417915963 0.926589461 0.758322452 H 0.505880600 0.031329972 0.937531888 H 0.312252671 0.809004033 0.932702239 H 0.081901374 0.073780659 0.258545849 H 0.993897390 0.969168765 0.437812761 H 0.187477377 0.191564877 0.432836890 new positions in cart coord (alat unit) C 0.661214180 0.572133186 1.069770488 C 0.889403371 0.699547328 0.213825395 C 0.372412220 1.207705923 1.497593750 C 0.144239552 0.064214593 0.642196881 N 0.891915149 0.743201156 1.070031737 N 0.658735639 0.528364648 0.214194747 N 0.141757565 0.107626336 1.497367858 N 0.375047951 1.164408798 0.641719339 O 0.011717066 0.726695580 0.886488874 O 0.916362616 0.897677322 1.250490804 O 0.505410536 0.544589026 0.030565242 O 0.634198529 0.374131452 0.394839986 O 1.021936463 0.091040148 1.680884774 O 0.117402513 0.262247031 1.317024889 O 0.528334084 1.180258110 0.825421869 O 0.399687363 1.010589682 0.460707524 H 0.601836586 0.542365115 1.269508496 H 0.510437956 0.675509915 0.962852812 H 0.710722228 0.392837726 0.971071260 H 0.949131065 0.729293742 0.413496438 H 0.006328781 0.596265327 0.106617801 H 0.839750152 0.878750950 0.115228954 H 0.432038086 1.177884904 1.297887988 H 0.522982801 0.039842930 1.604592485 H 0.322831903 1.028415457 1.596329010 H 0.084678069 0.093794096 0.442501309 H 1.027384237 1.232002165 0.749369402 H 0.193820985 0.243523280 0.740803860 Ekin = 0.00053367 Ryd T = 15.9 K Etot = -393.60508558 second order charge density extrapolation NEW K-POINTS 0.2418524 0.1966654 0.1460591 0.5000000 0.2418657 0.1966688 -0.1460855 0.5000000 0.2418506 -0.1966667 0.1460637 0.5000000 0.2418639 -0.1966633 -0.1460809 0.5000000 extrapolated charge 96.08176, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2339.96 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2342.33 secs total energy = -393.60537215 ryd estimated scf accuracy < 0.00019883 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.07E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2344.66 secs total energy = -393.60563496 ryd estimated scf accuracy < 0.00063507 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.07E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2346.31 secs total energy = -393.60566845 ryd estimated scf accuracy < 0.00008255 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.60E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2347.54 secs total energy = -393.60565606 ryd estimated scf accuracy < 0.00003557 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.71E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2349.34 secs total energy = -393.60566144 ryd estimated scf accuracy < 0.00000175 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.83E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2351.44 secs total energy = -393.60566180 ryd estimated scf accuracy < 0.00000010 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2353.47 secs total energy = -393.60566182 ryd estimated scf accuracy < 0.00000006 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.50E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2355.30 secs total energy = -393.60566182 ryd estimated scf accuracy < 0.00000007 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.50E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2356.89 secs total energy = -393.60566182 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.45E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2358.53 secs total energy = -393.60566182 ryd estimated scf accuracy < 1.2E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.21E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2360.28 secs total energy = -393.60566182 ryd estimated scf accuracy < 5.3E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.48E-13, avg # of iterations = 2.5 total cpu time spent up to now is 2361.66 secs total energy = -393.60566182 ryd estimated scf accuracy < 2.1E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.14E-13, avg # of iterations = 2.8 total cpu time spent up to now is 2363.24 secs total energy = -393.60566182 ryd estimated scf accuracy < 7.1E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.39E-14, avg # of iterations = 3.2 total cpu time spent up to now is 2365.09 secs End of self-consistent calculation ! total energy = -393.60566182 ryd estimated scf accuracy < 8.7E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00115506 0.00118053 -0.00057254 atom 2 type 1 force = -0.00115437 -0.00159440 -0.00006030 atom 3 type 1 force = -0.00158829 0.00059010 0.00028728 atom 4 type 1 force = 0.00171879 -0.00112796 0.00034264 atom 5 type 3 force = 0.00029965 -0.00066673 -0.00015628 atom 6 type 3 force = -0.00015211 0.00086433 -0.00002028 atom 7 type 3 force = -0.00027356 -0.00074154 0.00004302 atom 8 type 3 force = 0.00018242 0.00056499 -0.00013576 atom 9 type 4 force = -0.00054665 -0.00010053 0.00001558 atom 10 type 4 force = 0.00039104 -0.00080611 0.00041949 atom 11 type 4 force = 0.00047684 0.00001980 0.00001638 atom 12 type 4 force = -0.00035254 0.00083276 0.00047726 atom 13 type 4 force = 0.00061761 -0.00004618 -0.00004299 atom 14 type 4 force = -0.00042218 -0.00071934 -0.00051852 atom 15 type 4 force = -0.00066551 0.00008646 -0.00010831 atom 16 type 4 force = 0.00026327 0.00095709 -0.00021103 atom 17 type 2 force = 0.00023219 0.00015759 0.00011672 atom 18 type 2 force = 0.00088183 0.00012316 0.00038921 atom 19 type 2 force = -0.00014944 0.00082435 0.00015711 atom 20 type 2 force = -0.00042907 -0.00028855 -0.00005676 atom 21 type 2 force = -0.00057273 -0.00033296 0.00021448 atom 22 type 2 force = 0.00000895 -0.00031154 -0.00007673 atom 23 type 2 force = -0.00047781 0.00029740 0.00014641 atom 24 type 2 force = -0.00020100 0.00046126 0.00000947 atom 25 type 2 force = 0.00022702 0.00095736 -0.00030032 atom 26 type 2 force = 0.00019241 -0.00007896 -0.00013558 atom 27 type 2 force = 0.00051608 -0.00037785 -0.00010799 atom 28 type 2 force = -0.00017790 -0.00072453 -0.00013166 Total force = 0.005224 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.48 0.00000258 0.00000005 0.00000006 0.38 0.01 0.01 0.00000005 0.00001700 -0.00000030 0.01 2.50 -0.04 0.00000006 -0.00000030 0.00001060 0.01 -0.04 1.56 Entering Dynamics; it = 71 time = 0.10164 pico-seconds new lattice vectors (alat unit) : 1.034070341 -0.000004593 0.000047330 -0.000005527 1.271608624 0.000014551 0.000077782 0.000019874 1.711717526 new unit-cell volume = 2114.8641 (a.u.)^3 new positions in cryst coord C 0.639707100 0.450129827 0.625011852 C 0.860369019 0.550240514 0.124905332 C 0.360137268 0.950070406 0.875019513 C 0.139565995 0.050483782 0.375230837 N 0.862849878 0.584595386 0.625170632 N 0.637268017 0.415680887 0.125129646 N 0.137059662 0.084615444 0.874893293 N 0.362834033 0.916054083 0.374921009 O 0.011240924 0.571648461 0.517961645 O 0.886547838 0.706028897 0.730670716 O 0.489030984 0.428413144 0.017843417 O 0.613477797 0.294410885 0.230723692 O 0.988656899 0.071601406 0.982091780 O 0.113452453 0.206192656 0.769465530 O 0.511034273 0.928467748 0.482256827 O 0.386710897 0.795160552 0.269141110 H 0.582347179 0.426740124 0.741793136 H 0.493959018 0.531406820 0.562616396 H 0.687509489 0.309141390 0.567380863 H 0.918076298 0.573637886 0.241565065 H 0.005962487 0.468980832 0.062326299 H 0.812404662 0.691132510 0.067269303 H 0.417787541 0.926654449 0.758343070 H 0.505848560 0.031410279 0.937536709 H 0.312279858 0.809096227 0.932678336 H 0.081984581 0.073753236 0.258507247 H 0.994050823 0.969070741 0.437795179 H 0.187460820 0.191512340 0.432827300 new positions in cart coord (alat unit) C 0.661548266 0.572398453 1.069880568 C 0.889688759 0.699689114 0.213851374 C 0.372470077 1.208133458 1.497817105 C 0.144349963 0.064202429 0.642296541 N 0.892292863 0.743384996 1.070164873 N 0.658987392 0.528582960 0.214222818 N 0.141796915 0.107614487 1.497577901 N 0.375220012 1.164868057 0.641789363 O 0.011661035 0.726923355 0.886612875 O 0.916805756 0.897802884 1.250754104 O 0.505691457 0.544771957 0.030572268 O 0.634395514 0.374377188 0.394967107 O 1.022416770 0.091063943 1.681111546 O 0.117376527 0.262211131 1.317116003 O 0.528477765 1.180654833 0.825525160 O 0.399902809 1.011136588 0.460723428 H 0.602243286 0.542658489 1.269774083 H 0.510829195 0.675750408 0.963071457 H 0.710975595 0.393114975 0.971232805 H 0.949371090 0.729443467 0.413542955 H 0.006167887 0.596361282 0.106692124 H 0.840084979 0.878847665 0.115194552 H 0.432075569 1.178354942 1.298102381 H 0.523155743 0.039957891 1.604822414 H 0.322987413 1.028870841 1.596508407 H 0.084797523 0.093790012 0.442496339 H 1.027947170 1.232282846 0.749442829 H 0.193880282 0.243536484 0.740889735 Ekin = 0.00054791 Ryd T = 15.7 K Etot = -393.60511391 second order charge density extrapolation NEW K-POINTS 0.2417572 0.1966008 0.1460389 0.5000000 0.2417706 0.1966041 -0.1460654 0.5000000 0.2417555 -0.1966020 0.1460434 0.5000000 0.2417689 -0.1965986 -0.1460608 0.5000000 extrapolated charge 96.08341, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2370.56 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2372.93 secs total energy = -393.60540070 ryd estimated scf accuracy < 0.00021047 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.19E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2375.28 secs total energy = -393.60567567 ryd estimated scf accuracy < 0.00066687 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.19E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2376.93 secs total energy = -393.60571344 ryd estimated scf accuracy < 0.00008540 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.90E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2378.16 secs total energy = -393.60569908 ryd estimated scf accuracy < 0.00004046 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.21E-08, avg # of iterations = 2.5 total cpu time spent up to now is 2379.88 secs total energy = -393.60570433 ryd estimated scf accuracy < 0.00000248 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.59E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2381.94 secs total energy = -393.60570481 ryd estimated scf accuracy < 0.00000016 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.67E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2383.88 secs total energy = -393.60570485 ryd estimated scf accuracy < 0.00000005 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.34E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2385.98 secs total energy = -393.60570485 ryd estimated scf accuracy < 0.00000008 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.34E-11, avg # of iterations = 3.2 total cpu time spent up to now is 2387.51 secs total energy = -393.60570485 ryd estimated scf accuracy < 0.00000003 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.75E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2389.12 secs total energy = -393.60570485 ryd estimated scf accuracy < 2.0E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.04E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2390.64 secs total energy = -393.60570485 ryd estimated scf accuracy < 1.1E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.12E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2392.13 secs total energy = -393.60570485 ryd estimated scf accuracy < 3.7E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.88E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2393.80 secs total energy = -393.60570485 ryd estimated scf accuracy < 1.0E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.06E-13, avg # of iterations = 4.0 total cpu time spent up to now is 2395.77 secs total energy = -393.60570485 ryd estimated scf accuracy < 2.5E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.58E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2397.44 secs End of self-consistent calculation ! total energy = -393.60570485 ryd estimated scf accuracy < 1.3E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00132017 0.00103543 0.00081039 atom 2 type 1 force = -0.00125002 -0.00162309 0.00013123 atom 3 type 1 force = -0.00086163 0.00146647 0.00036706 atom 4 type 1 force = 0.00158153 -0.00113792 -0.00023648 atom 5 type 3 force = 0.00037791 -0.00015368 0.00039293 atom 6 type 3 force = -0.00028364 0.00035575 0.00047575 atom 7 type 3 force = -0.00033478 -0.00024629 -0.00059858 atom 8 type 3 force = 0.00018192 0.00064707 -0.00002975 atom 9 type 4 force = -0.00048814 -0.00007343 -0.00000686 atom 10 type 4 force = 0.00025370 -0.00131440 -0.00019154 atom 11 type 4 force = 0.00047384 0.00000627 0.00007231 atom 12 type 4 force = -0.00025457 0.00130416 -0.00008115 atom 13 type 4 force = 0.00056311 -0.00000417 -0.00004378 atom 14 type 4 force = -0.00022825 -0.00136039 0.00023241 atom 15 type 4 force = -0.00068483 0.00011672 -0.00012421 atom 16 type 4 force = 0.00023250 0.00087297 -0.00032250 atom 17 type 2 force = 0.00037734 0.00021772 -0.00067584 atom 18 type 2 force = 0.00041034 0.00047672 0.00005457 atom 19 type 2 force = -0.00004220 0.00051931 -0.00001646 atom 20 type 2 force = -0.00041150 -0.00025628 -0.00011884 atom 21 type 2 force = -0.00041520 -0.00043047 0.00012635 atom 22 type 2 force = -0.00000662 -0.00015487 -0.00011804 atom 23 type 2 force = -0.00044319 0.00027246 0.00011638 atom 24 type 2 force = -0.00084072 0.00003971 -0.00039632 atom 25 type 2 force = 0.00007951 0.00061807 -0.00005317 atom 26 type 2 force = 0.00033499 -0.00017166 0.00048709 atom 27 type 2 force = 0.00055624 -0.00025732 -0.00015579 atom 28 type 2 force = -0.00019783 -0.00076487 -0.00009717 Total force = 0.005385 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.30 0.00000239 -0.00000044 -0.00000044 0.35 -0.06 -0.07 -0.00000044 0.00001637 0.00000015 -0.06 2.41 0.02 -0.00000044 0.00000015 0.00000773 -0.07 0.02 1.14 Entering Dynamics; it = 72 time = 0.10309 pico-seconds new lattice vectors (alat unit) : 1.034479618 -0.000005002 0.000047087 -0.000006019 1.272042153 0.000014621 0.000077382 0.000019971 1.711959142 new unit-cell volume = 2116.7211 (a.u.)^3 new positions in cryst coord C 0.639771099 0.450170311 0.625036800 C 0.860294754 0.550162158 0.124910222 C 0.360096875 0.950129131 0.875030320 C 0.139626182 0.050448411 0.375224880 N 0.862867391 0.584590280 0.625182065 N 0.637255180 0.415693225 0.125142887 N 0.137048343 0.084609269 0.874880621 N 0.362856274 0.916118734 0.374918906 O 0.011178854 0.571640886 0.517961091 O 0.886578492 0.705895062 0.730655383 O 0.489111781 0.428413966 0.017851052 O 0.613453647 0.294513974 0.230718360 O 0.988735681 0.071601032 0.982088029 O 0.113433905 0.206098385 0.769478216 O 0.510968519 0.928476921 0.482249557 O 0.386764614 0.795325453 0.269094845 H 0.582395836 0.426762645 0.741735091 H 0.494082348 0.531535639 0.562623643 H 0.687495151 0.309298752 0.567375344 H 0.917910088 0.573553967 0.241535340 H 0.005797133 0.468837765 0.062356375 H 0.812397639 0.691007346 0.067196325 H 0.417615821 0.926740282 0.758370163 H 0.505740825 0.031408415 0.937505000 H 0.312300995 0.809240694 0.932671237 H 0.082016148 0.073739813 0.258539092 H 0.994273319 0.968988958 0.437757096 H 0.187424611 0.191398955 0.432816986 new positions in cart coord (alat unit) C 0.661875819 0.572644894 1.070074170 C 0.889963743 0.699827647 0.213889750 C 0.372574870 1.208619979 1.498047004 C 0.144469172 0.064179300 0.642376976 N 0.892663589 0.743631647 1.070335328 N 0.659234677 0.528778616 0.214275593 N 0.141840908 0.107643343 1.497767568 N 0.375390918 1.165347319 0.641876329 O 0.011600937 0.727161592 0.886737110 O 0.917199671 0.897938430 1.250904229 O 0.505974971 0.544958534 0.030589566 O 0.634621375 0.374635728 0.395013598 O 1.022902475 0.091094198 1.681342182 O 0.117403366 0.262180632 1.317323622 O 0.528618248 1.181068857 0.825629172 O 0.400116147 1.011690941 0.460709221 H 0.602531450 0.542871973 1.269853833 H 0.511158456 0.676144503 0.963219726 H 0.711241764 0.393448942 0.971360302 H 0.949574516 0.729585054 0.413550241 H 0.005999019 0.596382616 0.106758695 H 0.840409841 0.878987750 0.115085719 H 0.432068161 1.178865759 1.298331947 H 0.523250933 0.039969021 1.604994528 H 0.323136315 1.029405338 1.596721587 H 0.084863596 0.093804904 0.442613302 H 1.028583526 1.232598569 0.749483248 H 0.193919280 0.243475245 0.740976620 Ekin = 0.00055858 Ryd T = 15.6 K Etot = -393.60514626 second order charge density extrapolation NEW K-POINTS 0.2416617 0.1965338 0.1460183 0.5000000 0.2416750 0.1965372 -0.1460447 0.5000000 0.2416598 -0.1965349 0.1460229 0.5000000 0.2416731 -0.1965315 -0.1460402 0.5000000 extrapolated charge 96.08496, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2402.86 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.13E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2405.23 secs total energy = -393.60543962 ryd estimated scf accuracy < 0.00020800 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2407.64 secs total energy = -393.60572145 ryd estimated scf accuracy < 0.00068621 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2409.30 secs total energy = -393.60575910 ryd estimated scf accuracy < 0.00009140 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.52E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2410.52 secs total energy = -393.60574200 ryd estimated scf accuracy < 0.00004506 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.69E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2412.31 secs total energy = -393.60574828 ryd estimated scf accuracy < 0.00000212 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2414.46 secs total energy = -393.60574898 ryd estimated scf accuracy < 0.00000011 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2416.37 secs total energy = -393.60574900 ryd estimated scf accuracy < 0.00000005 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.52E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2418.17 secs total energy = -393.60574900 ryd estimated scf accuracy < 0.00000006 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.52E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2419.64 secs total energy = -393.60574899 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2421.27 secs total energy = -393.60574899 ryd estimated scf accuracy < 1.6E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.67E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2422.92 secs total energy = -393.60574899 ryd estimated scf accuracy < 4.8E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.01E-13, avg # of iterations = 2.0 total cpu time spent up to now is 2424.37 secs total energy = -393.60574899 ryd estimated scf accuracy < 1.2E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.20E-13, avg # of iterations = 2.8 total cpu time spent up to now is 2426.13 secs total energy = -393.60574899 ryd estimated scf accuracy < 2.0E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.13E-14, avg # of iterations = 3.8 total cpu time spent up to now is 2428.02 secs End of self-consistent calculation ! total energy = -393.60574899 ryd estimated scf accuracy < 5.7E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00104133 0.00180452 -0.00009606 atom 2 type 1 force = -0.00135037 -0.00144901 -0.00045501 atom 3 type 1 force = -0.00118859 0.00166377 0.00011973 atom 4 type 1 force = 0.00174986 -0.00126965 -0.00033231 atom 5 type 3 force = 0.00027559 -0.00090373 -0.00025007 atom 6 type 3 force = -0.00026035 0.00062153 0.00007210 atom 7 type 3 force = -0.00015130 -0.00058345 0.00002179 atom 8 type 3 force = 0.00019486 0.00042525 -0.00050168 atom 9 type 4 force = -0.00058720 -0.00004270 0.00009184 atom 10 type 4 force = 0.00038426 -0.00066214 0.00051616 atom 11 type 4 force = 0.00039787 0.00000111 0.00005279 atom 12 type 4 force = -0.00032699 0.00097479 0.00032731 atom 13 type 4 force = 0.00053006 -0.00000522 -0.00010642 atom 14 type 4 force = -0.00029552 -0.00104103 -0.00020703 atom 15 type 4 force = -0.00067685 0.00013647 -0.00008143 atom 16 type 4 force = 0.00018437 0.00107404 -0.00003066 atom 17 type 2 force = 0.00027790 0.00017542 -0.00007415 atom 18 type 2 force = 0.00078733 0.00014974 0.00035406 atom 19 type 2 force = 0.00004688 0.00018367 -0.00019060 atom 20 type 2 force = -0.00026480 -0.00013979 0.00016857 atom 21 type 2 force = -0.00044942 -0.00034500 0.00020749 atom 22 type 2 force = 0.00010833 -0.00045541 0.00011499 atom 23 type 2 force = -0.00029436 0.00019243 -0.00009365 atom 24 type 2 force = -0.00062971 0.00027762 -0.00023352 atom 25 type 2 force = -0.00003934 0.00027610 0.00012420 atom 26 type 2 force = 0.00037137 -0.00020682 0.00037262 atom 27 type 2 force = 0.00028534 -0.00036749 0.00002532 atom 28 type 2 force = -0.00012055 -0.00048503 0.00008365 Total force = 0.005351 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.45 0.00000226 0.00000041 -0.00000064 0.33 0.06 -0.09 0.00000041 0.00001756 0.00000060 0.06 2.58 0.09 -0.00000064 0.00000060 0.00000970 -0.09 0.09 1.43 Entering Dynamics; it = 73 time = 0.10454 pico-seconds new lattice vectors (alat unit) : 1.034891507 -0.000004799 0.000046590 -0.000005775 1.272491998 0.000015042 0.000076566 0.000020545 1.712207418 new unit-cell volume = 2118.6200 (a.u.)^3 new positions in cryst coord C 0.639815094 0.450233927 0.625033527 C 0.860206608 0.550085569 0.124891712 C 0.360038822 0.950194895 0.875033619 C 0.139700213 0.050404697 0.375216310 N 0.862870545 0.584580786 0.625179800 N 0.637245391 0.415712601 0.125144235 N 0.137045264 0.084598551 0.874881358 N 0.362873847 0.916149503 0.374890903 O 0.011114588 0.571637159 0.517967307 O 0.886628986 0.705826314 0.730697234 O 0.489195171 0.428414139 0.017857836 O 0.613415398 0.294605755 0.230741962 O 0.988815674 0.071600385 0.982078113 O 0.113402272 0.206008655 0.769464408 O 0.510898615 0.928488439 0.482244471 O 0.386800679 0.795499627 0.269091693 H 0.582486599 0.426809524 0.741726101 H 0.494286682 0.531561801 0.562680507 H 0.687525184 0.309384505 0.567303578 H 0.917774775 0.573496392 0.241591448 H 0.005573960 0.468700001 0.062419438 H 0.812434502 0.690884061 0.067221116 H 0.417440582 0.926833762 0.758333740 H 0.505586754 0.031468103 0.937471264 H 0.312274919 0.809372796 0.932718862 H 0.082093425 0.073704612 0.258584492 H 0.994426361 0.968821862 0.437767421 H 0.187380145 0.191252993 0.432837983 new positions in cart coord (alat unit) C 0.662184463 0.572928840 1.070223623 C 0.890226899 0.699977922 0.213888868 C 0.372662630 1.209131651 1.498270120 C 0.144603002 0.064146612 0.642455416 N 0.893021891 0.743883076 1.070486486 N 0.659487024 0.528990470 0.214308829 N 0.141893478 0.107668296 1.497986007 N 0.375558476 1.165798872 0.641921672 O 0.011538750 0.727414299 0.886876581 O 0.917616678 0.898169094 1.251157149 O 0.506262821 0.545151583 0.030605556 O 0.634834352 0.374885263 0.395111110 O 1.023391724 0.091126349 1.681568575 O 0.117416773 0.262159630 1.317491049 O 0.528756200 1.181501565 0.825740330 O 0.400312747 1.012270582 0.460770780 H 0.602864761 0.543124147 1.270022489 H 0.511573102 0.676417326 0.963456762 H 0.711555624 0.393697662 0.971378080 H 0.949812506 0.729770129 0.413706055 H 0.005770516 0.596418257 0.106882334 H 0.840782724 0.879141921 0.115144737 H 0.432058424 1.179402122 1.298458045 H 0.523299035 0.040059743 1.605169281 H 0.323237403 1.029938071 1.597034878 H 0.084977162 0.093793447 0.442755218 H 1.029151319 1.232822289 0.749609529 H 0.193950157 0.243375896 0.741120011 Ekin = 0.00055450 Ryd T = 15.4 K Etot = -393.60519449 second order charge density extrapolation NEW K-POINTS 0.2415656 0.1964643 0.1459972 0.5000000 0.2415787 0.1964677 -0.1460235 0.5000000 0.2415637 -0.1964655 0.1460019 0.5000000 0.2415769 -0.1964621 -0.1460188 0.5000000 extrapolated charge 96.08677, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2433.43 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.30E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2435.78 secs total energy = -393.60546420 ryd estimated scf accuracy < 0.00022502 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2438.16 secs total energy = -393.60576178 ryd estimated scf accuracy < 0.00071890 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2439.80 secs total energy = -393.60580117 ryd estimated scf accuracy < 0.00009339 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.73E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2441.03 secs total energy = -393.60578626 ryd estimated scf accuracy < 0.00004308 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.49E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2442.68 secs total energy = -393.60579194 ryd estimated scf accuracy < 0.00000280 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.92E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2444.55 secs total energy = -393.60579218 ryd estimated scf accuracy < 0.00000048 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.04E-10, avg # of iterations = 2.2 total cpu time spent up to now is 2446.32 secs total energy = -393.60579230 ryd estimated scf accuracy < 0.00000006 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.23E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2448.66 secs total energy = -393.60579230 ryd estimated scf accuracy < 0.00000013 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.23E-11, avg # of iterations = 3.2 total cpu time spent up to now is 2450.23 secs total energy = -393.60579229 ryd estimated scf accuracy < 0.00000005 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.41E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2451.80 secs total energy = -393.60579229 ryd estimated scf accuracy < 3.6E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.76E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2453.56 secs total energy = -393.60579229 ryd estimated scf accuracy < 9.0E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.40E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2455.00 secs total energy = -393.60579229 ryd estimated scf accuracy < 3.8E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.96E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2456.47 secs total energy = -393.60579229 ryd estimated scf accuracy < 1.9E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.02E-13, avg # of iterations = 4.0 total cpu time spent up to now is 2458.44 secs total energy = -393.60579229 ryd estimated scf accuracy < 4.1E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.30E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2460.19 secs total energy = -393.60579229 ryd estimated scf accuracy < 1.2E-11 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.20E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2461.87 secs End of self-consistent calculation ! total energy = -393.60579229 ryd estimated scf accuracy < 1.3E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00179189 0.00104178 0.00005064 atom 2 type 1 force = -0.00119412 -0.00142015 0.00096314 atom 3 type 1 force = -0.00137522 0.00148143 -0.00030602 atom 4 type 1 force = 0.00130471 -0.00196697 0.00025949 atom 5 type 3 force = 0.00041818 -0.00049248 0.00028797 atom 6 type 3 force = -0.00038268 0.00043384 0.00032184 atom 7 type 3 force = -0.00011996 -0.00048260 -0.00011994 atom 8 type 3 force = 0.00021740 0.00115623 0.00036983 atom 9 type 4 force = -0.00067807 0.00002025 0.00023320 atom 10 type 4 force = 0.00024852 -0.00121422 -0.00016116 atom 11 type 4 force = 0.00028169 -0.00002797 0.00000399 atom 12 type 4 force = -0.00027255 0.00117202 0.00007471 atom 13 type 4 force = 0.00042775 0.00001235 -0.00002784 atom 14 type 4 force = -0.00026590 -0.00113529 -0.00008728 atom 15 type 4 force = -0.00076963 0.00009473 -0.00023298 atom 16 type 4 force = 0.00030969 0.00037912 -0.00081495 atom 17 type 2 force = 0.00032205 0.00015012 -0.00017961 atom 18 type 2 force = 0.00020619 0.00054337 -0.00004074 atom 19 type 2 force = -0.00010298 0.00066850 0.00015014 atom 20 type 2 force = -0.00047122 -0.00028473 -0.00073989 atom 21 type 2 force = -0.00011042 -0.00044610 -0.00001118 atom 22 type 2 force = 0.00000895 -0.00022238 -0.00012519 atom 23 type 2 force = -0.00031726 0.00015683 0.00033027 atom 24 type 2 force = -0.00042750 0.00039792 -0.00015440 atom 25 type 2 force = 0.00001779 0.00035180 -0.00000944 atom 26 type 2 force = 0.00027083 -0.00016875 0.00005095 atom 27 type 2 force = 0.00068383 0.00000847 -0.00032506 atom 28 type 2 force = -0.00002199 -0.00020714 0.00023953 Total force = 0.005616 Total SCF correction = 0.000002 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.39 0.00000271 -0.00000025 -0.00000024 0.40 -0.04 -0.04 -0.00000025 0.00001734 0.00000070 -0.04 2.55 0.10 -0.00000024 0.00000070 0.00000822 -0.04 0.10 1.21 Entering Dynamics; it = 74 time = 0.10600 pico-seconds new lattice vectors (alat unit) : 1.035306529 -0.000005036 0.000045906 -0.000006060 1.272957945 0.000015963 0.000075442 0.000021803 1.712461344 new unit-cell volume = 2120.5602 (a.u.)^3 new positions in cryst coord C 0.639897000 0.450271166 0.625035037 C 0.860140696 0.550021553 0.124925394 C 0.359962382 0.950261399 0.875022972 C 0.139755652 0.050334989 0.375223584 N 0.862878605 0.584573627 0.625183469 N 0.637229729 0.415726692 0.125152322 N 0.137041433 0.084585994 0.874878913 N 0.362879469 0.916174548 0.374897355 O 0.011050199 0.571638834 0.517980903 O 0.886646358 0.705754937 0.730689615 O 0.489279430 0.428407019 0.017858457 O 0.613386758 0.294707015 0.230746526 O 0.988898839 0.071602422 0.982074897 O 0.113374449 0.205911450 0.769458941 O 0.510827072 0.928495515 0.482231168 O 0.386833973 0.795530332 0.269037651 H 0.582599725 0.426851786 0.741687085 H 0.494329417 0.531679580 0.562670332 H 0.687503494 0.309492221 0.567323881 H 0.917724956 0.573471630 0.241538341 H 0.005518149 0.468494382 0.062413381 H 0.812437608 0.690788927 0.067177424 H 0.417340581 0.926873311 0.758400902 H 0.505426552 0.031593637 0.937436273 H 0.312285660 0.809529068 0.932714368 H 0.082203126 0.073648669 0.258593988 H 0.994606858 0.968828884 0.437713879 H 0.187369597 0.191162665 0.432920780 new positions in cart coord (alat unit) C 0.662533968 0.573186663 1.070384902 C 0.890515370 0.700152697 0.213978174 C 0.372731660 1.209660063 1.498474708 C 0.144717942 0.064081801 0.642563103 N 0.893387477 0.744146928 1.070651467 N 0.659735021 0.529202114 0.214354403 N 0.141945381 0.107692798 1.498203960 N 0.375714215 1.166258016 0.642028512 O 0.011475957 0.727683433 0.887031906 O 0.918001612 0.898407821 1.251329689 O 0.506552940 0.545342043 0.030611217 O 0.635058937 0.375151578 0.395177369 O 1.023887081 0.091163304 1.681811838 O 0.117434109 0.262132822 1.317677185 O 0.528893357 1.181943683 0.825840505 O 0.400507214 1.012680574 0.460747035 H 0.603222667 0.543377610 1.270144021 H 0.511821701 0.676815523 0.963582373 H 0.711817781 0.393979489 0.971556717 H 0.950141386 0.730005912 0.413676356 H 0.005714846 0.596374978 0.106888235 H 0.841122843 0.879342626 0.115087065 H 0.432127027 1.179885179 1.298766183 H 0.523341940 0.040235264 1.605347087 H 0.323376843 1.030515222 1.597264558 H 0.085124495 0.093756882 0.442837158 H 1.029750125 1.233282959 0.749629222 H 0.194016469 0.243350528 0.741371754 Ekin = 0.00056308 Ryd T = 15.2 K Etot = -393.60522922 second order charge density extrapolation NEW K-POINTS 0.2414689 0.1963923 0.1459756 0.5000000 0.2414818 0.1963960 -0.1460018 0.5000000 0.2414669 -0.1963937 0.1459806 0.5000000 0.2414799 -0.1963900 -0.1459968 0.5000000 extrapolated charge 96.08859, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2467.30 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.58E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2469.66 secs total energy = -393.60547993 ryd estimated scf accuracy < 0.00024868 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.59E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2472.00 secs total energy = -393.60579758 ryd estimated scf accuracy < 0.00076519 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.59E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2473.65 secs total energy = -393.60583988 ryd estimated scf accuracy < 0.00009587 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.99E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2474.88 secs total energy = -393.60582707 ryd estimated scf accuracy < 0.00004059 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.23E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2476.67 secs total energy = -393.60583281 ryd estimated scf accuracy < 0.00000301 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2478.14 secs total energy = -393.60583264 ryd estimated scf accuracy < 0.00000133 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2479.54 secs total energy = -393.60583254 ryd estimated scf accuracy < 0.00000035 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.61E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2481.59 secs total energy = -393.60583270 ryd estimated scf accuracy < 0.00000012 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2483.04 secs total energy = -393.60583267 ryd estimated scf accuracy < 0.00000010 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2484.56 secs total energy = -393.60583267 ryd estimated scf accuracy < 0.00000001 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.06E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2486.35 secs total energy = -393.60583267 ryd estimated scf accuracy < 1.2E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.30E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2487.76 secs total energy = -393.60583267 ryd estimated scf accuracy < 4.5E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.64E-13, avg # of iterations = 2.0 total cpu time spent up to now is 2489.17 secs total energy = -393.60583267 ryd estimated scf accuracy < 1.5E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.61E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2491.02 secs total energy = -393.60583267 ryd estimated scf accuracy < 4.0E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.20E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2492.78 secs End of self-consistent calculation ! total energy = -393.60583267 ryd estimated scf accuracy < 6.5E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00109075 0.00189532 -0.00047845 atom 2 type 1 force = -0.00064516 -0.00171337 -0.00067358 atom 3 type 1 force = -0.00131698 0.00188285 0.00025965 atom 4 type 1 force = 0.00194421 -0.00114637 0.00003211 atom 5 type 3 force = 0.00039234 -0.00063201 0.00020601 atom 6 type 3 force = -0.00027515 0.00063079 0.00030266 atom 7 type 3 force = -0.00016855 -0.00055930 -0.00013134 atom 8 type 3 force = 0.00033027 0.00020854 -0.00070382 atom 9 type 4 force = -0.00064694 0.00001063 0.00020496 atom 10 type 4 force = 0.00021650 -0.00115790 -0.00007009 atom 11 type 4 force = 0.00028553 -0.00002284 0.00002058 atom 12 type 4 force = -0.00033214 0.00100705 0.00022932 atom 13 type 4 force = 0.00042024 0.00002496 -0.00004033 atom 14 type 4 force = -0.00027674 -0.00106697 -0.00014824 atom 15 type 4 force = -0.00074371 0.00005179 -0.00029421 atom 16 type 4 force = 0.00011509 0.00140952 0.00039594 atom 17 type 2 force = 0.00024280 0.00014369 0.00008970 atom 18 type 2 force = 0.00091620 0.00002386 0.00044797 atom 19 type 2 force = 0.00001431 0.00044012 -0.00005615 atom 20 type 2 force = -0.00036980 -0.00025159 -0.00014540 atom 21 type 2 force = -0.00096425 0.00022965 0.00062020 atom 22 type 2 force = 0.00015815 -0.00066131 0.00011305 atom 23 type 2 force = -0.00018016 0.00011686 -0.00026998 atom 24 type 2 force = -0.00049489 0.00027697 -0.00020665 atom 25 type 2 force = -0.00005273 0.00010221 0.00017748 atom 26 type 2 force = 0.00030996 -0.00013162 0.00017810 atom 27 type 2 force = 0.00014254 -0.00044774 0.00005218 atom 28 type 2 force = -0.00011166 -0.00066377 -0.00011166 Total force = 0.005788 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.25 0.00000166 0.00000078 -0.00000075 0.24 0.12 -0.11 0.00000078 0.00001580 -0.00000070 0.12 2.32 -0.10 -0.00000075 -0.00000070 0.00000795 -0.11 -0.10 1.17 Entering Dynamics; it = 75 time = 0.10745 pico-seconds new lattice vectors (alat unit) : 1.035723490 -0.000004857 0.000044634 -0.000005843 1.273438550 0.000015503 0.000073352 0.000021174 1.712720744 new unit-cell volume = 2122.5366 (a.u.)^3 new positions in cryst coord C 0.639942349 0.450337897 0.625022224 C 0.860113088 0.549959622 0.124905914 C 0.359890638 0.950345509 0.875032070 C 0.139850859 0.050290841 0.375224328 N 0.862887812 0.584561381 0.625186347 N 0.637218650 0.415747846 0.125159796 N 0.137035623 0.084570397 0.874876190 N 0.362881869 0.916174803 0.374893671 O 0.010981348 0.571639735 0.517994186 O 0.886664144 0.705677387 0.730686181 O 0.489365129 0.428401494 0.017862348 O 0.613346025 0.294806789 0.230763769 O 0.988984071 0.071606610 0.982069843 O 0.113342207 0.205810484 0.769448358 O 0.510753112 0.928499637 0.482213269 O 0.386835425 0.795548244 0.269042008 H 0.582702130 0.426901668 0.741713018 H 0.494447867 0.531674917 0.562706742 H 0.687511036 0.309628117 0.567308632 H 0.917622398 0.573414403 0.241519389 H 0.005434614 0.468516878 0.062446681 H 0.812476660 0.690658696 0.067195623 H 0.417334122 0.926877368 0.758387158 H 0.505196046 0.031696301 0.937377728 H 0.312258888 0.809565519 0.932768260 H 0.082330405 0.073605463 0.258639355 H 0.994620929 0.968763983 0.437722688 H 0.187344457 0.191042185 0.432902965 new positions in cart coord (alat unit) C 0.662846539 0.573487765 1.070524074 C 0.890845278 0.700338251 0.213975866 C 0.372805819 1.210223388 1.498716375 C 0.144874049 0.064049562 0.642661512 N 0.893755619 0.744412045 1.070817203 N 0.659989076 0.529428890 0.214398667 N 0.141994693 0.107713063 1.498426026 N 0.375867422 1.166698488 0.642118567 O 0.011408295 0.727958990 0.887188739 O 0.918388355 0.898647954 1.251511895 O 0.506845766 0.545540979 0.030621698 O 0.635272090 0.375420237 0.395265840 O 1.024385652 0.091202609 1.682056645 O 0.117446424 0.262102747 1.317858413 O 0.529028942 1.182394962 0.825933860 O 0.400669623 1.013085620 0.460823427 H 0.603570195 0.543645916 1.270379898 H 0.512149440 0.677064849 0.963789821 H 0.712111134 0.394301054 0.971676749 H 0.950417438 0.730208663 0.413705115 H 0.005630601 0.596628750 0.106961232 H 0.841502056 0.879508886 0.115134310 H 0.432292967 1.180335404 1.298938415 H 0.523311985 0.040380687 1.605489321 H 0.323477555 1.030950175 1.597598037 H 0.085290076 0.093737111 0.442981804 H 1.030178707 1.233665840 0.749756140 H 0.194067692 0.243288740 0.741453213 Ekin = 0.00054051 Ryd T = 15.0 K Etot = -393.60529216 second order charge density extrapolation NEW K-POINTS 0.2413718 0.1963182 0.1459538 0.5000000 0.2413844 0.1963217 -0.1459794 0.5000000 0.2413700 -0.1963195 0.1459587 0.5000000 0.2413825 -0.1963160 -0.1459745 0.5000000 extrapolated charge 96.08993, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2498.20 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.54E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2500.61 secs total energy = -393.60551296 ryd estimated scf accuracy < 0.00024900 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.59E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2502.95 secs total energy = -393.60583716 ryd estimated scf accuracy < 0.00078368 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.59E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2504.62 secs total energy = -393.60587857 ryd estimated scf accuracy < 0.00010026 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2505.84 secs total energy = -393.60586497 ryd estimated scf accuracy < 0.00004140 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.31E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2507.66 secs total energy = -393.60587141 ryd estimated scf accuracy < 0.00000233 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2509.17 secs total energy = -393.60587141 ryd estimated scf accuracy < 0.00000052 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.41E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2510.89 secs total energy = -393.60587151 ryd estimated scf accuracy < 0.00000007 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.86E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2513.10 secs total energy = -393.60587153 ryd estimated scf accuracy < 0.00000007 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.86E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2514.57 secs total energy = -393.60587151 ryd estimated scf accuracy < 0.00000005 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.37E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2516.18 secs total energy = -393.60587152 ryd estimated scf accuracy < 2.4E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.52E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2517.97 secs total energy = -393.60587152 ryd estimated scf accuracy < 9.1E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.49E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2519.43 secs total energy = -393.60587152 ryd estimated scf accuracy < 5.2E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.43E-13, avg # of iterations = 2.0 total cpu time spent up to now is 2520.78 secs total energy = -393.60587152 ryd estimated scf accuracy < 1.5E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.60E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2522.61 secs total energy = -393.60587152 ryd estimated scf accuracy < 1.3E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.40E-14, avg # of iterations = 3.8 total cpu time spent up to now is 2524.40 secs End of self-consistent calculation ! total energy = -393.60587152 ryd estimated scf accuracy < 4.1E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00130178 0.00166096 0.00034436 atom 2 type 1 force = -0.00092384 -0.00174782 -0.00005496 atom 3 type 1 force = -0.00163979 0.00067077 -0.00022415 atom 4 type 1 force = 0.00119589 -0.00196073 0.00048486 atom 5 type 3 force = 0.00024351 -0.00059202 0.00015185 atom 6 type 3 force = -0.00009878 0.00052860 0.00025223 atom 7 type 3 force = -0.00022525 -0.00056095 -0.00023400 atom 8 type 3 force = 0.00029979 0.00001532 -0.00090845 atom 9 type 4 force = -0.00058729 -0.00002281 0.00017283 atom 10 type 4 force = 0.00020939 -0.00117174 -0.00003056 atom 11 type 4 force = 0.00023784 -0.00000523 0.00005996 atom 12 type 4 force = -0.00028561 0.00115365 0.00012461 atom 13 type 4 force = 0.00036896 0.00002744 -0.00002389 atom 14 type 4 force = -0.00026677 -0.00106890 -0.00014399 atom 15 type 4 force = -0.00065822 0.00003128 -0.00026881 atom 16 type 4 force = 0.00004527 0.00169717 0.00068053 atom 17 type 2 force = 0.00037418 0.00020346 -0.00045505 atom 18 type 2 force = 0.00063825 0.00030262 0.00023877 atom 19 type 2 force = 0.00004351 0.00034515 -0.00007683 atom 20 type 2 force = -0.00036712 -0.00026272 -0.00023612 atom 21 type 2 force = -0.00073814 -0.00006456 0.00039761 atom 22 type 2 force = 0.00002871 -0.00037555 -0.00007203 atom 23 type 2 force = -0.00045793 0.00026507 0.00036703 atom 24 type 2 force = -0.00004547 0.00050073 0.00013563 atom 25 type 2 force = 0.00017595 0.00094776 -0.00023706 atom 26 type 2 force = 0.00021861 -0.00011445 -0.00012894 atom 27 type 2 force = 0.00085165 -0.00002424 -0.00041953 atom 28 type 2 force = 0.00006091 -0.00037825 0.00010409 Total force = 0.005727 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.14 0.00000139 0.00000006 0.00000063 0.21 0.01 0.09 0.00000006 0.00001522 -0.00000019 0.01 2.24 -0.03 0.00000063 -0.00000019 0.00000673 0.09 -0.03 0.99 Entering Dynamics; it = 76 time = 0.10890 pico-seconds new lattice vectors (alat unit) : 1.036142085 -0.000004811 0.000045214 -0.000005789 1.273933286 0.000015375 0.000074305 0.000020999 1.712984777 new unit-cell volume = 2124.5469 (a.u.)^3 new positions in cryst coord C 0.640006618 0.450403948 0.625033193 C 0.860067432 0.549890002 0.124904827 C 0.359782563 0.950379610 0.875022714 C 0.139906851 0.050213502 0.375238792 N 0.862896040 0.584544780 0.625189488 N 0.637213164 0.415772710 0.125168648 N 0.137026986 0.084553049 0.874870721 N 0.362885898 0.916174793 0.374886076 O 0.010908706 0.571637359 0.518007228 O 0.886682453 0.705593924 0.730684586 O 0.489448306 0.428400201 0.017875635 O 0.613313227 0.294915437 0.230772437 O 0.989071565 0.071611945 0.982066382 O 0.113309589 0.205703995 0.769437601 O 0.510675465 0.928502608 0.482193899 O 0.386836194 0.795574048 0.269049811 H 0.582765483 0.426929528 0.741662549 H 0.494608775 0.531742486 0.562742155 H 0.687536457 0.309787461 0.567281768 H 0.917497815 0.573341702 0.241469926 H 0.005277764 0.468501521 0.062496837 H 0.812489048 0.690507135 0.067171557 H 0.417297045 0.926894656 0.758409171 H 0.505189803 0.031825300 0.937406565 H 0.312279846 0.809652133 0.932750149 H 0.082417050 0.073568121 0.258604708 H 0.994709848 0.968767796 0.437694999 H 0.187373592 0.190913724 0.432932241 new positions in cart coord (alat unit) C 0.663181628 0.573794628 1.070708207 C 0.891158160 0.700521662 0.214007408 C 0.372845372 1.210736864 1.498931467 C 0.144990967 0.063975858 0.642785436 N 0.894125972 0.744680030 1.070988078 N 0.660250270 0.529666258 0.214447192 N 0.142043945 0.107732656 1.498647723 N 0.376023903 1.167151691 0.642204635 O 0.011338151 0.728238685 0.887347778 O 0.918779214 0.898890664 1.251702511 O 0.507136837 0.545751296 0.030649406 O 0.635495086 0.375704488 0.395341936 O 1.024891231 0.091244704 1.682310583 O 0.117460816 0.262068780 1.318043184 O 0.529162796 1.182858048 0.826028174 O 0.400832647 1.013512050 0.460907953 H 0.603880480 0.543892507 1.270489569 H 0.512523703 0.677413890 0.963999284 H 0.712425816 0.394657163 0.971780883 H 0.950672723 0.730399735 0.413684607 H 0.005470445 0.596840969 0.107063571 H 0.841855090 0.879657525 0.115111207 H 0.432430018 1.180815874 1.299176483 H 0.523517885 0.040560564 1.605786508 H 0.323630912 1.031460887 1.597813374 H 0.085414564 0.093725912 0.442990785 H 1.030687651 1.234149948 0.749824740 H 0.194176728 0.243219538 0.741617745 Ekin = 0.00054716 Ryd T = 14.8 K Etot = -393.60532436 second order charge density extrapolation NEW K-POINTS 0.2412742 0.1962420 0.1459312 0.5000000 0.2412869 0.1962455 -0.1459570 0.5000000 0.2412724 -0.1962433 0.1459360 0.5000000 0.2412851 -0.1962398 -0.1459521 0.5000000 extrapolated charge 96.09125, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2529.85 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.51E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2532.24 secs total energy = -393.60554865 ryd estimated scf accuracy < 0.00024817 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.59E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2534.60 secs total energy = -393.60587760 ryd estimated scf accuracy < 0.00079465 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.59E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2536.29 secs total energy = -393.60592043 ryd estimated scf accuracy < 0.00010360 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2537.57 secs total energy = -393.60590441 ryd estimated scf accuracy < 0.00004694 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.89E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2539.41 secs total energy = -393.60591040 ryd estimated scf accuracy < 0.00000312 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.25E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2541.56 secs total energy = -393.60591090 ryd estimated scf accuracy < 0.00000025 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2543.35 secs total energy = -393.60591093 ryd estimated scf accuracy < 0.00000006 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.94E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2545.38 secs total energy = -393.60591094 ryd estimated scf accuracy < 0.00000007 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.94E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2546.87 secs total energy = -393.60591093 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.45E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2548.42 secs total energy = -393.60591093 ryd estimated scf accuracy < 2.1E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.22E-12, avg # of iterations = 4.0 total cpu time spent up to now is 2550.09 secs total energy = -393.60591093 ryd estimated scf accuracy < 9.5E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.89E-13, avg # of iterations = 2.0 total cpu time spent up to now is 2551.49 secs total energy = -393.60591093 ryd estimated scf accuracy < 3.1E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.23E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2553.18 secs total energy = -393.60591093 ryd estimated scf accuracy < 7.2E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.54E-14, avg # of iterations = 3.0 total cpu time spent up to now is 2555.06 secs total energy = -393.60591093 ryd estimated scf accuracy < 2.6E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.70E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2556.77 secs End of self-consistent calculation ! total energy = -393.60591093 ryd estimated scf accuracy < 5.3E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00148169 0.00168771 -0.00004424 atom 2 type 1 force = -0.00143732 -0.00159792 -0.00013995 atom 3 type 1 force = -0.00038795 0.00150928 0.00038539 atom 4 type 1 force = 0.00122573 -0.00157032 -0.00036244 atom 5 type 3 force = 0.00018875 -0.00055695 0.00025101 atom 6 type 3 force = -0.00002550 0.00049118 0.00018882 atom 7 type 3 force = -0.00019280 -0.00069756 -0.00026571 atom 8 type 3 force = 0.00015092 -0.00019506 -0.00097148 atom 9 type 4 force = -0.00055840 -0.00004728 0.00013767 atom 10 type 4 force = 0.00021263 -0.00115706 0.00000571 atom 11 type 4 force = 0.00017297 0.00003293 0.00001025 atom 12 type 4 force = -0.00026543 0.00113087 0.00020688 atom 13 type 4 force = 0.00031557 0.00004508 0.00000126 atom 14 type 4 force = -0.00024518 -0.00103499 -0.00016414 atom 15 type 4 force = -0.00055394 0.00003910 -0.00024697 atom 16 type 4 force = 0.00002543 0.00188634 0.00082000 atom 17 type 2 force = 0.00033183 0.00017741 -0.00008609 atom 18 type 2 force = 0.00053369 0.00036898 0.00016530 atom 19 type 2 force = 0.00003532 0.00026463 -0.00008941 atom 20 type 2 force = -0.00023481 -0.00016358 0.00017045 atom 21 type 2 force = -0.00036195 -0.00038790 0.00011643 atom 22 type 2 force = -0.00000477 -0.00026624 -0.00008394 atom 23 type 2 force = -0.00054554 0.00033945 0.00039320 atom 24 type 2 force = -0.00112676 -0.00024764 -0.00059107 atom 25 type 2 force = 0.00007361 0.00086305 -0.00010600 atom 26 type 2 force = 0.00041380 -0.00020866 0.00058944 atom 27 type 2 force = 0.00072919 -0.00022951 -0.00030758 atom 28 type 2 force = 0.00004922 -0.00047533 0.00001724 Total force = 0.005769 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.09 0.00000075 -0.00000044 -0.00000004 0.11 -0.06 -0.01 -0.00000044 0.00001503 -0.00000072 -0.06 2.21 -0.11 -0.00000004 -0.00000072 0.00000654 -0.01 -0.11 0.96 Entering Dynamics; it = 77 time = 0.11035 pico-seconds new lattice vectors (alat unit) : 1.036561583 -0.000004852 0.000045186 -0.000005838 1.274441993 0.000014733 0.000074258 0.000020123 1.713253318 new unit-cell volume = 2126.5891 (a.u.)^3 new positions in cryst coord C 0.640086660 0.450477882 0.625031401 C 0.859992504 0.549823181 0.124900374 C 0.359766981 0.950436648 0.875033916 C 0.139979451 0.050138438 0.375225023 N 0.862903839 0.584525925 0.625195911 N 0.637211457 0.415801262 0.125176808 N 0.137019595 0.084531019 0.874864481 N 0.362888675 0.916171484 0.374874515 O 0.010832178 0.571632016 0.518018736 O 0.886702573 0.705504898 0.730684946 O 0.489529745 0.428413805 0.017878381 O 0.613280679 0.295028402 0.230788048 O 0.989159993 0.071622433 0.982066668 O 0.113277192 0.205592569 0.769424296 O 0.510595764 0.928507227 0.482172122 O 0.386836747 0.795608874 0.269061123 H 0.582874914 0.426977071 0.741648887 H 0.494809494 0.531857248 0.562779416 H 0.687565117 0.309961833 0.567237353 H 0.917415196 0.573294982 0.241511341 H 0.005157985 0.468387218 0.062518628 H 0.812484689 0.690339695 0.067131668 H 0.417204171 0.926941919 0.758449323 H 0.505118008 0.031805729 0.937382230 H 0.312294753 0.809809165 0.932736977 H 0.082462364 0.073549592 0.258648123 H 0.994863062 0.968725319 0.437656458 H 0.187394579 0.190745682 0.432935863 new positions in cart coord (alat unit) C 0.663533026 0.574117401 1.070872681 C 0.891441257 0.700716092 0.214032940 C 0.372980062 1.211292239 1.499185019 C 0.145124892 0.063905402 0.642862580 N 0.894495983 0.744952778 1.071166571 N 0.660515784 0.529914016 0.214494500 N 0.142093721 0.107746821 1.498871913 N 0.376178949 1.167613194 0.642284901 O 0.011263350 0.728522218 0.887506230 O 0.919171963 0.899135470 1.251898868 O 0.507426554 0.545986529 0.030658627 O 0.635718607 0.375998253 0.395430447 O 1.025397757 0.091293598 1.682574729 O 0.117474722 0.262030736 1.318226876 O 0.529294339 1.183335825 0.826119740 O 0.400995447 1.013960896 0.460999063 H 0.604238325 0.544169605 1.270665045 H 0.512939199 0.677830135 0.964213897 H 0.712743899 0.395036454 0.971856912 H 0.950971936 0.730631608 0.413820007 H 0.005348478 0.596933573 0.107117381 H 0.842191371 0.879795305 0.115060436 H 0.432508726 1.181346944 1.299448327 H 0.523655345 0.040550968 1.605996509 H 0.323777279 1.032072060 1.598040763 H 0.085496096 0.093739493 0.443134565 H 1.031263675 1.234588205 0.749875604 H 0.194277057 0.243102110 0.741740081 Ekin = 0.00057210 Ryd T = 14.7 K Etot = -393.60533883 second order charge density extrapolation NEW K-POINTS 0.2411766 0.1961637 0.1459085 0.5000000 0.2411893 0.1961671 -0.1459340 0.5000000 0.2411747 -0.1961649 0.1459131 0.5000000 0.2411874 -0.1961615 -0.1459294 0.5000000 extrapolated charge 96.09250, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2562.69 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.58E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2565.07 secs total energy = -393.60558282 ryd estimated scf accuracy < 0.00025487 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.65E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2567.41 secs total energy = -393.60591895 ryd estimated scf accuracy < 0.00081578 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.65E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2569.06 secs total energy = -393.60596539 ryd estimated scf accuracy < 0.00010565 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2570.29 secs total energy = -393.60594652 ryd estimated scf accuracy < 0.00005206 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2571.94 secs total energy = -393.60595290 ryd estimated scf accuracy < 0.00000325 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.39E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2574.13 secs total energy = -393.60595366 ryd estimated scf accuracy < 0.00000013 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2576.07 secs total energy = -393.60595369 ryd estimated scf accuracy < 0.00000006 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.14E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2578.30 secs total energy = -393.60595370 ryd estimated scf accuracy < 0.00000012 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.14E-11, avg # of iterations = 3.5 total cpu time spent up to now is 2579.87 secs total energy = -393.60595368 ryd estimated scf accuracy < 0.00000005 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.54E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2581.50 secs total energy = -393.60595369 ryd estimated scf accuracy < 3.5E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.61E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2583.19 secs total energy = -393.60595369 ryd estimated scf accuracy < 9.6E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2584.56 secs total energy = -393.60595369 ryd estimated scf accuracy < 3.0E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.13E-13, avg # of iterations = 2.0 total cpu time spent up to now is 2586.07 secs total energy = -393.60595369 ryd estimated scf accuracy < 6.3E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.58E-14, avg # of iterations = 3.0 total cpu time spent up to now is 2587.89 secs End of self-consistent calculation ! total energy = -393.60595369 ryd estimated scf accuracy < 5.5E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00153405 0.00170122 0.00010936 atom 2 type 1 force = -0.00097534 -0.00178818 0.00046440 atom 3 type 1 force = -0.00072168 0.00172436 0.00017970 atom 4 type 1 force = 0.00132256 -0.00160219 -0.00021725 atom 5 type 3 force = 0.00023353 -0.00051391 0.00025450 atom 6 type 3 force = -0.00015616 0.00042000 0.00013237 atom 7 type 3 force = 0.00000212 -0.00066019 -0.00015047 atom 8 type 3 force = 0.00006672 -0.00021728 -0.00103251 atom 9 type 4 force = -0.00050586 -0.00003786 0.00012337 atom 10 type 4 force = 0.00022300 -0.00113215 0.00005238 atom 11 type 4 force = 0.00021932 -0.00000880 0.00013608 atom 12 type 4 force = -0.00025824 0.00117896 0.00013744 atom 13 type 4 force = 0.00032633 0.00001033 -0.00008257 atom 14 type 4 force = -0.00023482 -0.00109932 -0.00014922 atom 15 type 4 force = -0.00049114 0.00004226 -0.00021308 atom 16 type 4 force = 0.00003729 0.00189894 0.00079532 atom 17 type 2 force = 0.00035170 0.00017273 -0.00018191 atom 18 type 2 force = 0.00036869 0.00041267 0.00009117 atom 19 type 2 force = 0.00002329 0.00015958 -0.00011009 atom 20 type 2 force = -0.00043267 -0.00023349 -0.00055387 atom 21 type 2 force = -0.00054398 -0.00023487 0.00027612 atom 22 type 2 force = -0.00002671 -0.00010051 -0.00012868 atom 23 type 2 force = -0.00047421 0.00032057 0.00019517 atom 24 type 2 force = -0.00098474 -0.00002073 -0.00044306 atom 25 type 2 force = -0.00003422 0.00049461 0.00009933 atom 26 type 2 force = 0.00041793 -0.00022821 0.00032120 atom 27 type 2 force = 0.00060360 -0.00034959 -0.00020593 atom 28 type 2 force = 0.00010966 -0.00030895 0.00010073 Total force = 0.005751 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.09 0.00000057 0.00000014 -0.00000011 0.08 0.02 -0.02 0.00000014 0.00001562 -0.00000081 0.02 2.30 -0.12 -0.00000011 -0.00000081 0.00000607 -0.02 -0.12 0.89 Entering Dynamics; it = 78 time = 0.11180 pico-seconds new lattice vectors (alat unit) : 1.036981778 -0.000004710 0.000045075 -0.000005667 1.274965232 0.000013518 0.000074076 0.000018464 1.713526045 new unit-cell volume = 2128.6634 (a.u.)^3 new positions in cryst coord C 0.640179864 0.450561891 0.625035568 C 0.859937121 0.549739185 0.124917146 C 0.359733076 0.950501745 0.875038777 C 0.140065600 0.050053669 0.375216578 N 0.862915530 0.584505162 0.625203604 N 0.637198114 0.415829799 0.125183511 N 0.137019970 0.084504557 0.874860061 N 0.362890272 0.916166967 0.374858553 O 0.010752549 0.571627189 0.518030635 O 0.886725410 0.705410744 0.730688255 O 0.489589462 0.428411200 0.017901989 O 0.613248436 0.295148330 0.230798469 O 0.989244762 0.071624290 0.982053146 O 0.113246380 0.205474936 0.769412321 O 0.510512879 0.928513056 0.482150080 O 0.386837831 0.795653273 0.269074966 H 0.583007590 0.427029868 0.741606426 H 0.495004554 0.532038134 0.562808349 H 0.687593457 0.310119258 0.567154880 H 0.917367948 0.573274733 0.241470083 H 0.004967331 0.468323531 0.062577935 H 0.812453011 0.690247528 0.067039924 H 0.417059968 0.927021598 0.758483621 H 0.504947367 0.031805789 0.937336573 H 0.312276849 0.809992983 0.932767283 H 0.082564111 0.073504172 0.258692805 H 0.995061426 0.968629267 0.437616021 H 0.187469032 0.190580178 0.432977580 new positions in cart coord (alat unit) C 0.663898600 0.574459271 1.071049671 C 0.891745263 0.700896604 0.214094976 C 0.373096078 1.211871140 1.499430799 C 0.145272986 0.063822956 0.642950369 N 0.894870681 0.745231239 1.071349457 N 0.660769750 0.530167847 0.214539550 N 0.142151540 0.107755880 1.499102819 N 0.376333176 1.168086242 0.642358636 O 0.011185332 0.728814305 0.887667197 O 0.919568221 0.899383487 1.252102861 O 0.507694249 0.546207410 0.030703384 O 0.635942877 0.376305232 0.395510820 O 1.025901133 0.091331953 1.682819201 O 0.117490263 0.261987072 1.318415934 O 0.529423007 1.183828361 0.826212283 O 0.401159205 1.014433406 0.461095154 H 0.604620762 0.544459181 1.270793978 H 0.513349379 0.678338183 0.964416269 H 0.713062141 0.395398505 0.971869844 H 0.951308484 0.730905491 0.413814376 H 0.005153013 0.597097351 0.107235477 H 0.842500022 0.880039011 0.114920609 H 0.432534519 1.181932346 1.299712770 H 0.523690472 0.040566203 1.606173821 H 0.323889908 1.032728643 1.598346059 H 0.085636225 0.093719652 0.443281574 H 1.031887495 1.234972031 0.749924396 H 0.194432963 0.242990213 0.741929387 Ekin = 0.00060100 Ryd T = 14.5 K Etot = -393.60535268 second order charge density extrapolation NEW K-POINTS 0.2410788 0.1960833 0.1458855 0.5000000 0.2410915 0.1960864 -0.1459105 0.5000000 0.2410770 -0.1960843 0.1458897 0.5000000 0.2410897 -0.1960812 -0.1459063 0.5000000 extrapolated charge 96.09382, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2593.37 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.59E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2595.72 secs total energy = -393.60562091 ryd estimated scf accuracy < 0.00025602 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2598.08 secs total energy = -393.60596587 ryd estimated scf accuracy < 0.00083309 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2599.73 secs total energy = -393.60601267 ryd estimated scf accuracy < 0.00011035 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2600.95 secs total energy = -393.60599493 ryd estimated scf accuracy < 0.00005614 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.85E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2602.49 secs total energy = -393.60599834 ryd estimated scf accuracy < 0.00000695 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.24E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2604.31 secs total energy = -393.60599939 ryd estimated scf accuracy < 0.00000037 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.86E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2606.36 secs total energy = -393.60599956 ryd estimated scf accuracy < 0.00000009 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.90E-11, avg # of iterations = 3.2 total cpu time spent up to now is 2608.03 secs total energy = -393.60599954 ryd estimated scf accuracy < 0.00000013 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.90E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2609.52 secs total energy = -393.60599953 ryd estimated scf accuracy < 0.00000005 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.79E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2611.16 secs total energy = -393.60599953 ryd estimated scf accuracy < 2.7E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.78E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2612.74 secs total energy = -393.60599953 ryd estimated scf accuracy < 1.3E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.36E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2614.08 secs total energy = -393.60599953 ryd estimated scf accuracy < 6.7E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.98E-13, avg # of iterations = 1.8 total cpu time spent up to now is 2615.37 secs total energy = -393.60599953 ryd estimated scf accuracy < 2.6E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.68E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2617.21 secs total energy = -393.60599953 ryd estimated scf accuracy < 4.0E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.19E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2618.94 secs End of self-consistent calculation ! total energy = -393.60599953 ryd estimated scf accuracy < 7.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00147712 0.00161172 -0.00050982 atom 2 type 1 force = -0.00159304 -0.00073751 -0.00022704 atom 3 type 1 force = -0.00136124 0.00166898 0.00002166 atom 4 type 1 force = 0.00154016 -0.00141000 0.00010199 atom 5 type 3 force = 0.00030474 -0.00047149 0.00029239 atom 6 type 3 force = -0.00010640 0.00037688 0.00026777 atom 7 type 3 force = 0.00007149 -0.00055061 -0.00017421 atom 8 type 3 force = 0.00007426 -0.00015584 -0.00090310 atom 9 type 4 force = -0.00042193 -0.00001787 0.00008037 atom 10 type 4 force = 0.00024080 -0.00109282 0.00010469 atom 11 type 4 force = 0.00018647 0.00005673 0.00003010 atom 12 type 4 force = -0.00025304 0.00109861 0.00024861 atom 13 type 4 force = 0.00025907 -0.00002654 -0.00001743 atom 14 type 4 force = -0.00020484 -0.00113080 -0.00016419 atom 15 type 4 force = -0.00041260 0.00001947 -0.00018914 atom 16 type 4 force = 0.00007166 0.00177926 0.00062202 atom 17 type 2 force = 0.00026281 0.00010726 0.00008026 atom 18 type 2 force = 0.00045807 0.00023744 0.00021638 atom 19 type 2 force = -0.00009286 0.00040988 0.00007348 atom 20 type 2 force = -0.00044714 -0.00020389 -0.00027349 atom 21 type 2 force = -0.00019154 -0.00048616 0.00002254 atom 22 type 2 force = 0.00022493 -0.00087595 0.00037911 atom 23 type 2 force = -0.00034725 0.00021598 -0.00006137 atom 24 type 2 force = -0.00048771 0.00037216 -0.00010943 atom 25 type 2 force = -0.00006728 0.00022469 0.00015898 atom 26 type 2 force = 0.00035133 -0.00018160 0.00002518 atom 27 type 2 force = 0.00043079 -0.00041783 -0.00010165 atom 28 type 2 force = 0.00003318 -0.00042016 0.00000534 Total force = 0.005520 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.17 0.00000129 0.00000068 -0.00000046 0.19 0.10 -0.07 0.00000068 0.00001536 -0.00000038 0.10 2.26 -0.06 -0.00000046 -0.00000038 0.00000725 -0.07 -0.06 1.07 Entering Dynamics; it = 79 time = 0.11326 pico-seconds new lattice vectors (alat unit) : 1.037403497 -0.000003919 0.000044603 -0.000004716 1.275502786 0.000012037 0.000073301 0.000016441 1.713803775 new unit-cell volume = 2130.7722 (a.u.)^3 new positions in cryst coord C 0.640279688 0.450650424 0.625014042 C 0.859843493 0.549705792 0.124908508 C 0.359668682 0.950564880 0.875039254 C 0.140176347 0.049971804 0.375221312 N 0.862932402 0.584484116 0.625213407 N 0.637189195 0.415855715 0.125197461 N 0.137024638 0.084476108 0.874853286 N 0.362892985 0.916162421 0.374838725 O 0.010669514 0.571624404 0.518040315 O 0.886752194 0.705312167 0.730695399 O 0.489648038 0.428426529 0.017907493 O 0.613213789 0.295270444 0.230819429 O 0.989330892 0.071616656 0.982049764 O 0.113218960 0.205351322 0.769398802 O 0.510428285 0.928516207 0.482126198 O 0.386840555 0.795707374 0.269088994 H 0.583140918 0.427073698 0.741634074 H 0.495272393 0.532147627 0.562885958 H 0.687549515 0.310272563 0.567176895 H 0.917259502 0.573234993 0.241432753 H 0.004901976 0.468172520 0.062580495 H 0.812483352 0.690154285 0.067071697 H 0.416889471 0.927107471 0.758462545 H 0.504791155 0.031913175 0.937317505 H 0.312218841 0.810144507 0.932850161 H 0.082705044 0.073445097 0.258696034 H 0.995265562 0.968464905 0.437587427 H 0.187487044 0.190377418 0.432978477 new positions in cart coord (alat unit) C 0.664272077 0.574813639 1.071185409 C 0.892011210 0.701149953 0.214113642 C 0.373181207 1.212461130 1.499673062 C 0.145446701 0.063744796 0.643062556 N 0.895252164 0.745518015 1.071538622 N 0.661029515 0.530424684 0.214597307 N 0.142213568 0.107763358 1.499333992 N 0.376489607 1.168572461 0.642427237 O 0.011103868 0.729116996 0.887826804 O 0.919970061 0.899636172 1.252316576 O 0.507961879 0.546457606 0.030716927 O 0.636165656 0.376619666 0.395610114 O 1.026406974 0.091359513 1.683085583 O 0.117509174 0.261938390 1.318606093 O 0.529551049 1.184330936 0.826303641 O 0.401325717 1.014929880 0.461192566 H 0.605004776 0.544743600 1.271046426 H 0.513836063 0.678763094 0.964704576 H 0.713306383 0.395760149 0.972064305 H 0.951583209 0.731163205 0.413816177 H 0.005087707 0.597156363 0.107256542 H 0.842874733 0.880291632 0.114992275 H 0.432533819 1.182538999 1.299885727 H 0.523740665 0.040718776 1.606401178 H 0.323961476 1.033355690 1.598745806 H 0.085817119 0.093683355 0.443358813 H 1.032519483 1.235282978 0.749995035 H 0.194530555 0.242833311 0.742050802 Ekin = 0.00063996 Ryd T = 14.3 K Etot = -393.60535957 second order charge density extrapolation NEW K-POINTS 0.2409807 0.1960007 0.1458622 0.5000000 0.2409933 0.1960034 -0.1458865 0.5000000 0.2409793 -0.1960016 0.1458659 0.5000000 0.2409918 -0.1959989 -0.1458828 0.5000000 extrapolated charge 96.09528, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2624.35 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.74E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2626.72 secs total energy = -393.60564967 ryd estimated scf accuracy < 0.00027138 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.83E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2629.08 secs total energy = -393.60600954 ryd estimated scf accuracy < 0.00086444 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.83E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2630.73 secs total energy = -393.60605266 ryd estimated scf accuracy < 0.00011289 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2631.95 secs total energy = -393.60603777 ryd estimated scf accuracy < 0.00004448 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.63E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2633.78 secs total energy = -393.60604564 ryd estimated scf accuracy < 0.00000200 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.08E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2635.25 secs total energy = -393.60604542 ryd estimated scf accuracy < 0.00000084 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.79E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2636.95 secs total energy = -393.60604556 ryd estimated scf accuracy < 0.00000008 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.33E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2639.11 secs total energy = -393.60604558 ryd estimated scf accuracy < 0.00000012 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.33E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2640.63 secs total energy = -393.60604557 ryd estimated scf accuracy < 0.00000006 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.30E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2642.22 secs total energy = -393.60604557 ryd estimated scf accuracy < 5.9E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.12E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2643.84 secs total energy = -393.60604557 ryd estimated scf accuracy < 2.7E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.80E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2645.28 secs total energy = -393.60604557 ryd estimated scf accuracy < 6.6E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.89E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2647.01 secs total energy = -393.60604557 ryd estimated scf accuracy < 1.4E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.42E-13, avg # of iterations = 3.5 total cpu time spent up to now is 2648.90 secs total energy = -393.60604557 ryd estimated scf accuracy < 3.6E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.71E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2650.82 secs End of self-consistent calculation ! total energy = -393.60604557 ryd estimated scf accuracy < 8.7E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00154858 0.00141910 0.00095964 atom 2 type 1 force = -0.00079245 -0.00159798 -0.00048243 atom 3 type 1 force = -0.00140317 0.00155158 0.00003462 atom 4 type 1 force = 0.00113053 -0.00192574 -0.00035638 atom 5 type 3 force = 0.00037809 -0.00044245 0.00025651 atom 6 type 3 force = -0.00032032 0.00053621 0.00002696 atom 7 type 3 force = -0.00007165 -0.00049707 -0.00006818 atom 8 type 3 force = 0.00016015 0.00000865 -0.00063689 atom 9 type 4 force = -0.00029292 0.00000985 0.00003988 atom 10 type 4 force = 0.00024433 -0.00109273 0.00011485 atom 11 type 4 force = 0.00033922 -0.00003439 0.00027451 atom 12 type 4 force = -0.00021361 0.00112107 0.00018838 atom 13 type 4 force = 0.00028787 0.00001125 -0.00010772 atom 14 type 4 force = -0.00020775 -0.00113663 -0.00016022 atom 15 type 4 force = -0.00028539 -0.00001482 -0.00013241 atom 16 type 4 force = 0.00010461 0.00158202 0.00035289 atom 17 type 2 force = 0.00043160 0.00024904 -0.00063252 atom 18 type 2 force = -0.00013785 0.00055692 -0.00018969 atom 19 type 2 force = 0.00005739 0.00010465 -0.00020913 atom 20 type 2 force = -0.00041097 -0.00022018 -0.00016185 atom 21 type 2 force = -0.00089157 0.00008171 0.00047769 atom 22 type 2 force = 0.00010050 -0.00067016 0.00012014 atom 23 type 2 force = -0.00033316 0.00014139 0.00023780 atom 24 type 2 force = -0.00050282 0.00029458 -0.00020796 atom 25 type 2 force = 0.00007226 0.00041767 -0.00007439 atom 26 type 2 force = 0.00036633 -0.00021128 0.00025232 atom 27 type 2 force = 0.00048322 -0.00025464 -0.00019814 atom 28 type 2 force = 0.00015894 0.00001243 0.00028172 Total force = 0.005573 Total SCF correction = 0.000008 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.14 0.00000152 0.00000036 0.00000039 0.22 0.05 0.06 0.00000036 0.00001571 -0.00000001 0.05 2.31 0.00 0.00000039 -0.00000001 0.00000609 0.06 0.00 0.90 Entering Dynamics; it = 80 time = 0.11471 pico-seconds new lattice vectors (alat unit) : 1.037827019 -0.000002794 0.000044819 -0.000003362 1.276054988 0.000010554 0.000073656 0.000014415 1.714085709 new unit-cell volume = 2132.9158 (a.u.)^3 new positions in cryst coord C 0.640371280 0.450718294 0.625049852 C 0.859804842 0.549639051 0.124893493 C 0.359589673 0.950635710 0.875040451 C 0.140254251 0.049862056 0.375205796 N 0.862955647 0.584462144 0.625222916 N 0.637169992 0.415881564 0.125198222 N 0.137018917 0.084445323 0.874850208 N 0.362902149 0.916163007 0.374817098 O 0.010584390 0.571626978 0.518047437 O 0.886780747 0.705208425 0.730703603 O 0.489687699 0.428422856 0.017927425 O 0.613183548 0.295400080 0.230835758 O 0.989408739 0.071619562 0.982031391 O 0.113189911 0.205222183 0.769385094 O 0.510342723 0.928512273 0.482101565 O 0.386845756 0.795770624 0.269099384 H 0.583206993 0.427105309 0.741570751 H 0.495246436 0.532204594 0.562868561 H 0.687566180 0.310289201 0.567142918 H 0.917109590 0.573169182 0.241397921 H 0.004778445 0.468188504 0.062621366 H 0.812509889 0.690001982 0.067089856 H 0.416747041 0.927155618 0.758527417 H 0.504579872 0.032012562 0.937263589 H 0.312252347 0.810292385 0.932828416 H 0.082841818 0.073380648 0.258755370 H 0.995540919 0.968349816 0.437518140 H 0.187501251 0.190383996 0.432994250 new positions in cart coord (alat unit) C 0.664639140 0.575148548 1.071422478 C 0.892336047 0.701369050 0.214122489 C 0.373253135 1.213075049 1.499920481 C 0.145587119 0.063631743 0.643141706 N 0.895642773 0.745812435 1.071730512 N 0.661280057 0.530687769 0.214633430 N 0.142266088 0.107769104 1.499575272 N 0.376654183 1.169078764 0.642494565 O 0.011021001 0.729434895 0.887984217 O 0.920376469 0.899892784 1.252535791 O 0.508211005 0.546690013 0.030755613 O 0.636394463 0.376948359 0.395702875 O 1.026907214 0.091401890 1.683331074 O 0.117527528 0.261885565 1.318799233 O 0.529679855 1.184838241 0.826396077 O 0.401496123 1.015449872 0.461285146 H 0.605321160 0.545018921 1.271146474 H 0.514019801 0.679129057 0.964832770 H 0.713615489 0.395952338 0.972165663 H 0.951816965 0.731396311 0.413823881 H 0.004962238 0.597435166 0.107343544 H 0.843247337 0.880479167 0.115041461 H 0.432564092 1.183111321 1.300209470 H 0.523735552 0.040861891 1.606573076 H 0.324129907 1.033990215 1.598970404 H 0.085994289 0.093641241 0.443533369 H 1.033228234 1.235671138 0.749998431 H 0.194625117 0.242946166 0.742199669 Ekin = 0.00066936 Ryd T = 14.2 K Etot = -393.60537621 second order charge density extrapolation NEW K-POINTS 0.2408822 0.1959158 0.1458384 0.5000000 0.2408948 0.1959182 -0.1458623 0.5000000 0.2408811 -0.1959169 0.1458416 0.5000000 0.2408937 -0.1959145 -0.1458591 0.5000000 extrapolated charge 96.09671, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2656.23 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.92E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2658.58 secs total energy = -393.60567270 ryd estimated scf accuracy < 0.00029055 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.03E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2660.93 secs total energy = -393.60604837 ryd estimated scf accuracy < 0.00090997 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.03E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2662.58 secs total energy = -393.60609326 ryd estimated scf accuracy < 0.00011578 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2663.81 secs total energy = -393.60607968 ryd estimated scf accuracy < 0.00004086 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.26E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2665.65 secs total energy = -393.60608859 ryd estimated scf accuracy < 0.00000108 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2667.41 secs total energy = -393.60608869 ryd estimated scf accuracy < 0.00000029 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.98E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2669.03 secs total energy = -393.60608871 ryd estimated scf accuracy < 0.00000008 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.93E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2671.16 secs total energy = -393.60608872 ryd estimated scf accuracy < 0.00000008 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.93E-11, avg # of iterations = 3.2 total cpu time spent up to now is 2672.67 secs total energy = -393.60608870 ryd estimated scf accuracy < 0.00000005 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.36E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2674.20 secs total energy = -393.60608871 ryd estimated scf accuracy < 3.7E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.90E-12, avg # of iterations = 3.5 total cpu time spent up to now is 2675.85 secs total energy = -393.60608871 ryd estimated scf accuracy < 1.6E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.70E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2677.39 secs total energy = -393.60608871 ryd estimated scf accuracy < 5.0E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.26E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2679.12 secs total energy = -393.60608871 ryd estimated scf accuracy < 8.3E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.64E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2681.04 secs total energy = -393.60608871 ryd estimated scf accuracy < 2.7E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.79E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2682.70 secs End of self-consistent calculation ! total energy = -393.60608871 ryd estimated scf accuracy < 2.1E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00100114 0.00102213 -0.00097688 atom 2 type 1 force = -0.00124792 -0.00163604 -0.00013030 atom 3 type 1 force = -0.00160898 0.00169938 0.00016670 atom 4 type 1 force = 0.00200303 -0.00041620 0.00043605 atom 5 type 3 force = 0.00014336 -0.00048190 0.00029725 atom 6 type 3 force = -0.00020318 0.00049205 0.00002655 atom 7 type 3 force = -0.00012984 -0.00045377 -0.00021175 atom 8 type 3 force = 0.00019670 0.00019605 -0.00037435 atom 9 type 4 force = -0.00021764 0.00000844 0.00000379 atom 10 type 4 force = 0.00028711 -0.00104838 0.00016566 atom 11 type 4 force = 0.00034746 0.00000746 0.00026002 atom 12 type 4 force = -0.00019117 0.00114736 0.00016707 atom 13 type 4 force = 0.00017725 -0.00001999 0.00003588 atom 14 type 4 force = -0.00017430 -0.00111810 -0.00018427 atom 15 type 4 force = -0.00018193 -0.00001109 -0.00008317 atom 16 type 4 force = 0.00015575 0.00136494 0.00005132 atom 17 type 2 force = 0.00032458 0.00021601 0.00007619 atom 18 type 2 force = 0.00083371 0.00002558 0.00043288 atom 19 type 2 force = -0.00015070 0.00106878 0.00031891 atom 20 type 2 force = -0.00032244 -0.00019858 -0.00000067 atom 21 type 2 force = -0.00054927 -0.00024971 0.00020554 atom 22 type 2 force = -0.00002177 -0.00034218 -0.00008446 atom 23 type 2 force = -0.00017575 0.00011303 -0.00027850 atom 24 type 2 force = -0.00022695 0.00040213 -0.00002224 atom 25 type 2 force = -0.00003411 0.00016390 0.00015652 atom 26 type 2 force = 0.00018123 -0.00018495 -0.00034862 atom 27 type 2 force = -0.00007775 -0.00051823 0.00018991 atom 28 type 2 force = -0.00013762 -0.00124811 -0.00029505 Total force = 0.005466 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.18 0.00000168 0.00000056 -0.00000048 0.25 0.08 -0.07 0.00000056 0.00001448 -0.00000078 0.08 2.13 -0.11 -0.00000048 -0.00000078 0.00000798 -0.07 -0.11 1.17 Entering Dynamics; it = 81 time = 0.11616 pico-seconds new lattice vectors (alat unit) : 1.038252515 -0.000001149 0.000044450 -0.000001383 1.276620707 0.000008523 0.000073050 0.000011642 1.714373159 new unit-cell volume = 2135.0942 (a.u.)^3 new positions in cryst coord C 0.640417353 0.450756746 0.625020273 C 0.859739805 0.549570493 0.124889729 C 0.359496152 0.950715919 0.875046439 C 0.140361990 0.049846282 0.375220579 N 0.862965058 0.584435301 0.625235313 N 0.637154738 0.415911928 0.125199452 N 0.137008730 0.084416750 0.874840069 N 0.362917440 0.916175605 0.374799691 O 0.010497861 0.571629717 0.518048218 O 0.886816880 0.705101757 0.730716352 O 0.489730797 0.428423725 0.017947110 O 0.613155724 0.295536148 0.230850672 O 0.989475914 0.071612788 0.982040655 O 0.113164212 0.205087620 0.769368325 O 0.510256135 0.928507985 0.482076654 O 0.386855692 0.795840644 0.269101145 H 0.583280915 0.427145820 0.741588477 H 0.495302258 0.532198631 0.562887253 H 0.687550477 0.310372964 0.567163878 H 0.916934011 0.573080786 0.241399339 H 0.004623913 0.468124805 0.062655019 H 0.812494746 0.689840406 0.067057181 H 0.416733037 0.927163919 0.758506392 H 0.504457596 0.032197553 0.937257928 H 0.312232276 0.810359390 0.932881244 H 0.082858349 0.073364764 0.258726626 H 0.995517655 0.968271672 0.437542394 H 0.187487226 0.190299240 0.432976621 new positions in cart coord (alat unit) C 0.664959962 0.575451936 1.071550289 C 0.892635378 0.701593537 0.214150499 C 0.373310392 1.213713402 1.500180210 C 0.145758530 0.063639003 0.643274753 N 0.896020507 0.746108495 1.071929979 N 0.661536080 0.530962505 0.214670447 N 0.142313448 0.107778198 1.499809142 N 0.376826057 1.169612695 0.642570471 O 0.010936483 0.729760352 0.888133298 O 0.920792260 0.900154991 1.252765929 O 0.508464950 0.546934245 0.030793464 O 0.636626928 0.377289548 0.395793969 O 1.027397495 0.091432663 1.683628733 O 0.117548946 0.261827929 1.318991183 O 0.529808647 1.185357546 0.826489871 O 0.401672453 1.015989333 0.461363760 H 0.605646459 0.545311162 1.271388947 H 0.514289198 0.679421777 0.965025350 H 0.713892015 0.396234365 0.972363737 H 0.952025885 0.731608555 0.413894189 H 0.004804719 0.597618544 0.107418278 H 0.843578658 0.880664393 0.115003026 H 0.432728250 1.183645008 1.300389425 H 0.523822789 0.041114394 1.606832532 H 0.324242972 1.034532079 1.599327351 H 0.086046688 0.093661894 0.443558291 H 1.033629333 1.236119616 0.750163441 H 0.194690449 0.242944775 0.742293454 Ekin = 0.00068275 Ryd T = 14.0 K Etot = -393.60540596 second order charge density extrapolation NEW K-POINTS 0.2407832 0.1958288 0.1458143 0.5000000 0.2407957 0.1958307 -0.1458375 0.5000000 0.2407827 -0.1958302 0.1458170 0.5000000 0.2407952 -0.1958283 -0.1458348 0.5000000 extrapolated charge 96.09815, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2688.29 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.13E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2690.65 secs total energy = -393.60569037 ryd estimated scf accuracy < 0.00031028 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.23E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2692.99 secs total energy = -393.60608606 ryd estimated scf accuracy < 0.00094103 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.23E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2694.64 secs total energy = -393.60613053 ryd estimated scf accuracy < 0.00011829 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2695.86 secs total energy = -393.60612198 ryd estimated scf accuracy < 0.00003651 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.80E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2697.69 secs total energy = -393.60612920 ryd estimated scf accuracy < 0.00000242 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2699.01 secs total energy = -393.60612900 ryd estimated scf accuracy < 0.00000230 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2700.24 secs total energy = -393.60612804 ryd estimated scf accuracy < 0.00000162 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2701.99 secs total energy = -393.60612852 ryd estimated scf accuracy < 0.00000025 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.58E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2703.59 secs total energy = -393.60612851 ryd estimated scf accuracy < 0.00000013 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2705.02 secs total energy = -393.60612851 ryd estimated scf accuracy < 0.00000003 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.80E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2706.46 secs total energy = -393.60612851 ryd estimated scf accuracy < 5.2E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.45E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2708.16 secs total energy = -393.60612851 ryd estimated scf accuracy < 1.8E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.84E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2709.48 secs total energy = -393.60612851 ryd estimated scf accuracy < 7.3E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.65E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2711.23 secs total energy = -393.60612851 ryd estimated scf accuracy < 6.0E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.28E-14, avg # of iterations = 2.8 total cpu time spent up to now is 2713.06 secs total energy = -393.60612851 ryd estimated scf accuracy < 1.8E-11 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.91E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2715.38 secs total energy = -393.60612851 ryd estimated scf accuracy < 4.3E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.91E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2717.40 secs End of self-consistent calculation ! total energy = -393.60612851 ryd estimated scf accuracy < 5.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00084080 0.00110534 0.00001517 atom 2 type 1 force = -0.00142278 -0.00164179 0.00001956 atom 3 type 1 force = -0.00096870 0.00124659 0.00015527 atom 4 type 1 force = 0.00060153 -0.00131270 -0.00006631 atom 5 type 3 force = 0.00005898 -0.00047744 0.00006437 atom 6 type 3 force = -0.00021404 0.00043842 0.00005502 atom 7 type 3 force = -0.00037445 -0.00055424 0.00004813 atom 8 type 3 force = -0.00005677 0.00034283 -0.00034052 atom 9 type 4 force = -0.00024871 0.00000981 0.00015422 atom 10 type 4 force = 0.00021747 -0.00119084 0.00008862 atom 11 type 4 force = 0.00034852 0.00002658 0.00022889 atom 12 type 4 force = -0.00018632 0.00112638 0.00017297 atom 13 type 4 force = 0.00038001 0.00005945 -0.00030153 atom 14 type 4 force = -0.00023442 -0.00105842 -0.00019496 atom 15 type 4 force = 0.00002890 -0.00000777 0.00006919 atom 16 type 4 force = 0.00011283 0.00137435 -0.00000577 atom 17 type 2 force = 0.00049443 0.00030915 -0.00058301 atom 18 type 2 force = 0.00090579 0.00007195 0.00039856 atom 19 type 2 force = -0.00006135 0.00097087 0.00019059 atom 20 type 2 force = -0.00028030 -0.00014644 -0.00011136 atom 21 type 2 force = -0.00041455 -0.00033774 0.00015086 atom 22 type 2 force = -0.00001653 -0.00024709 -0.00007724 atom 23 type 2 force = -0.00045574 0.00027765 0.00044725 atom 24 type 2 force = -0.00068737 -0.00001232 -0.00033920 atom 25 type 2 force = 0.00015358 0.00084106 -0.00015276 atom 26 type 2 force = 0.00048315 -0.00032241 0.00047488 atom 27 type 2 force = 0.00096703 0.00014189 -0.00046257 atom 28 type 2 force = 0.00002901 -0.00103310 -0.00009833 Total force = 0.005159 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.90 0.00000002 -0.00000036 0.00000044 0.00 -0.05 0.06 -0.00000036 0.00001340 -0.00000029 -0.05 1.97 -0.04 0.00000044 -0.00000029 0.00000494 0.06 -0.04 0.73 Entering Dynamics; it = 82 time = 0.11761 pico-seconds new lattice vectors (alat unit) : 1.038678085 -0.000001809 0.000044628 -0.000002176 1.277198944 0.000006287 0.000073342 0.000008587 1.714664030 new unit-cell volume = 2137.2994 (a.u.)^3 new positions in cryst coord C 0.640463181 0.450806103 0.625021662 C 0.859658619 0.549494598 0.124890538 C 0.359405922 0.950810858 0.875055342 C 0.140389631 0.049791967 0.375218126 N 0.862969739 0.584403545 0.625238317 N 0.637135667 0.415943539 0.125202460 N 0.136987268 0.084391288 0.874841934 N 0.362913226 0.916194284 0.374785973 O 0.010435068 0.571631731 0.518073037 O 0.886842423 0.704986880 0.730722679 O 0.489777673 0.428426679 0.017965907 O 0.613126911 0.295677485 0.230867085 O 0.989509608 0.071617308 0.982023911 O 0.113126439 0.204950314 0.769349171 O 0.510256472 0.928507971 0.482076879 O 0.386863388 0.795917564 0.269100863 H 0.583350697 0.427181123 0.741534093 H 0.495447139 0.532208546 0.562925236 H 0.687539188 0.310535680 0.567186618 H 0.916745982 0.573001421 0.241352594 H 0.004452805 0.468008737 0.062692763 H 0.812480033 0.689661584 0.067015107 H 0.416698108 0.927181141 0.758531547 H 0.504294086 0.032189445 0.937208119 H 0.312258767 0.810472550 0.932864078 H 0.082894608 0.073345929 0.258753344 H 0.995581053 0.968285885 0.437522544 H 0.187495799 0.190132411 0.432966511 new positions in cart coord (alat unit) C 0.665279930 0.575773287 1.071733579 C 0.892916531 0.701813438 0.214187133 C 0.373369164 1.214381488 1.500447937 C 0.145847044 0.063597215 0.643379602 N 0.896392340 0.746403399 1.072115839 N 0.661787131 0.531242571 0.214711205 N 0.142349652 0.107791728 1.500066641 N 0.376975508 1.170164934 0.642653982 O 0.010875429 0.730091874 0.888325260 O 0.921195848 0.900413170 1.252987904 O 0.508721721 0.547185370 0.030830046 O 0.636857774 0.377639846 0.395888708 O 1.027853812 0.091476193 1.683885686 O 0.117557933 0.261768727 1.319181688 O 0.530025551 1.185892617 0.826628493 O 0.401844528 1.016546684 0.461439839 H 0.605967040 0.545600592 1.271510556 H 0.514650213 0.679740131 0.965253110 H 0.714172810 0.396619469 0.972567127 H 0.952220415 0.731837224 0.413883127 H 0.004628611 0.597740795 0.107500166 H 0.843908618 0.880834153 0.114948989 H 0.432868807 1.184200534 1.300651184 H 0.523867883 0.041119461 1.607019759 H 0.324402992 1.035142132 1.599567511 H 0.086119630 0.093679415 0.443679212 H 1.034118202 1.236695666 0.750254688 H 0.194779119 0.242840293 0.742401665 Ekin = 0.00068628 Ryd T = 13.9 K Etot = -393.60544222 second order charge density extrapolation NEW K-POINTS 0.2406846 0.1957405 0.1457899 0.5000000 0.2406972 0.1957420 -0.1458124 0.5000000 0.2406839 -0.1957412 0.1457918 0.5000000 0.2406965 -0.1957397 -0.1458105 0.5000000 extrapolated charge 96.09908, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2722.85 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2725.22 secs total energy = -393.60574311 ryd estimated scf accuracy < 0.00029518 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.07E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2727.57 secs total energy = -393.60612897 ryd estimated scf accuracy < 0.00095409 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.07E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2729.25 secs total energy = -393.60619266 ryd estimated scf accuracy < 0.00012148 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2730.47 secs total energy = -393.60616780 ryd estimated scf accuracy < 0.00007749 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2731.93 secs total energy = -393.60616653 ryd estimated scf accuracy < 0.00001313 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2733.90 secs total energy = -393.60617107 ryd estimated scf accuracy < 0.00000095 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.92E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2735.31 secs total energy = -393.60617106 ryd estimated scf accuracy < 0.00000039 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.08E-10, avg # of iterations = 2.2 total cpu time spent up to now is 2736.67 secs total energy = -393.60617098 ryd estimated scf accuracy < 0.00000020 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.05E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2738.32 secs total energy = -393.60617102 ryd estimated scf accuracy < 4.1E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.32E-12, avg # of iterations = 4.0 total cpu time spent up to now is 2740.75 secs total energy = -393.60617102 ryd estimated scf accuracy < 8.3E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.64E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2742.71 secs total energy = -393.60617102 ryd estimated scf accuracy < 5.1E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.27E-13, avg # of iterations = 3.2 total cpu time spent up to now is 2744.35 secs total energy = -393.60617102 ryd estimated scf accuracy < 9.8E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.02E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2746.16 secs total energy = -393.60617102 ryd estimated scf accuracy < 1.0E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.04E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2748.25 secs End of self-consistent calculation ! total energy = -393.60617102 ryd estimated scf accuracy < 7.1E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00111026 0.00139419 0.00002037 atom 2 type 1 force = -0.00154986 -0.00179621 -0.00043737 atom 3 type 1 force = -0.00108897 0.00060520 -0.00033114 atom 4 type 1 force = 0.00073865 -0.00156315 -0.00013544 atom 5 type 3 force = -0.00001550 -0.00039356 0.00022417 atom 6 type 3 force = -0.00027154 0.00041206 0.00007207 atom 7 type 3 force = -0.00041285 -0.00047025 -0.00008243 atom 8 type 3 force = 0.00040583 0.00023650 0.00022432 atom 9 type 4 force = -0.00022411 -0.00006868 0.00004375 atom 10 type 4 force = 0.00015054 -0.00124115 0.00009221 atom 11 type 4 force = 0.00033415 0.00003114 0.00020459 atom 12 type 4 force = -0.00020207 0.00105694 0.00021660 atom 13 type 4 force = 0.00042454 0.00003384 -0.00030499 atom 14 type 4 force = -0.00021998 -0.00107143 -0.00014614 atom 15 type 4 force = -0.00067267 0.00001444 -0.00068024 atom 16 type 4 force = 0.00007185 0.00152801 0.00011264 atom 17 type 2 force = 0.00043060 0.00029327 -0.00021531 atom 18 type 2 force = 0.00068348 0.00025995 0.00021576 atom 19 type 2 force = 0.00006182 0.00055447 -0.00005704 atom 20 type 2 force = -0.00010750 -0.00003822 0.00030232 atom 21 type 2 force = -0.00038850 -0.00029801 0.00017185 atom 22 type 2 force = -0.00000275 -0.00015326 -0.00009550 atom 23 type 2 force = -0.00063250 0.00042385 0.00065802 atom 24 type 2 force = -0.00032693 0.00035228 -0.00000595 atom 25 type 2 force = 0.00008285 0.00093607 -0.00012408 atom 26 type 2 force = 0.00052402 -0.00036213 0.00042871 atom 27 type 2 force = 0.00098223 0.00004266 -0.00043543 atom 28 type 2 force = 0.00011492 -0.00071883 0.00006365 Total force = 0.005346 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.91 -0.00000061 -0.00000005 0.00000030 -0.09 -0.01 0.04 -0.00000005 0.00001401 -0.00000012 -0.01 2.06 -0.02 0.00000030 -0.00000012 0.00000508 0.04 -0.02 0.75 Entering Dynamics; it = 83 time = 0.11906 pico-seconds new lattice vectors (alat unit) : 1.038294194 -0.000001859 0.000044862 -0.000002237 1.277790291 0.000003973 0.000073726 0.000005426 1.714958421 new unit-cell volume = 2137.8657 (a.u.)^3 new positions in cryst coord C 0.640519540 0.450863555 0.625022286 C 0.859568247 0.549409465 0.124874657 C 0.359289633 0.950861915 0.875033332 C 0.140426424 0.049728784 0.375213993 N 0.862968248 0.584376019 0.625250288 N 0.637110153 0.415974784 0.125206587 N 0.136960167 0.084366371 0.874838542 N 0.362915170 0.916194841 0.374786841 O 0.010372444 0.571615355 0.518080264 O 0.886860396 0.704865171 0.730729484 O 0.489827392 0.428430459 0.017984537 O 0.613092763 0.295821781 0.230889567 O 0.989547574 0.071619706 0.982007312 O 0.113090122 0.204806477 0.769334402 O 0.510252759 0.928508041 0.482074586 O 0.386868174 0.796001618 0.269105592 H 0.583477649 0.427251793 0.741498904 H 0.495647954 0.532274312 0.562962579 H 0.687569148 0.310733226 0.567168555 H 0.916740053 0.573000340 0.241371692 H 0.004242826 0.467878133 0.062749500 H 0.812476708 0.689496646 0.066936898 H 0.416601073 0.927234380 0.758592987 H 0.504197821 0.032284098 0.937210293 H 0.312277982 0.810661081 0.932845852 H 0.082986598 0.073294080 0.258798178 H 0.995741465 0.968290210 0.437479769 H 0.187540731 0.189915460 0.432982724 new positions in cart coord (alat unit) C 0.665092791 0.576111274 1.071917759 C 0.892492697 0.702029160 0.214195590 C 0.373110726 1.215006203 1.500665678 C 0.145831492 0.063544733 0.643482894 N 0.896059712 0.746711792 1.072319283 N 0.661516073 0.531528036 0.214754325 N 0.142269255 0.107807022 1.500318205 N 0.376838296 1.170706231 0.642763770 O 0.010806566 0.730407343 0.888488849 O 0.920874298 0.900672188 1.253213269 O 0.508585305 0.547443468 0.030866410 O 0.636587017 0.377998312 0.395994687 O 1.027513740 0.091518454 1.684146387 O 0.117477079 0.261703693 1.319382399 O 0.529825941 1.186440227 0.826764450 O 0.401701039 1.017123880 0.461525420 H 0.605875167 0.545941132 1.271667664 H 0.514668707 0.680137082 0.965481765 H 0.713940174 0.397053698 0.972702570 H 0.951862388 0.732173877 0.413985819 H 0.004408881 0.597850468 0.107614832 H 0.843593241 0.881030973 0.114833186 H 0.432608330 1.184814430 1.300977805 H 0.523574695 0.041256454 1.607299432 H 0.324303377 1.035859340 1.599809081 H 0.086183419 0.093655714 0.443832129 H 1.033902670 1.237272352 0.750308132 H 0.194753949 0.242674132 0.742556538 Ekin = 0.00070237 Ryd T = 13.8 K Etot = -393.60546865 second order charge density extrapolation NEW K-POINTS 0.2407736 0.1956502 0.1457652 0.5000000 0.2407862 0.1956511 -0.1457871 0.5000000 0.2407729 -0.1956503 0.1457664 0.5000000 0.2407855 -0.1956494 -0.1457859 0.5000000 extrapolated charge 95.95905, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2753.68 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.66E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2756.04 secs total energy = -393.60612697 ryd estimated scf accuracy < 0.00006884 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.17E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2758.37 secs total energy = -393.60620057 ryd estimated scf accuracy < 0.00017452 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.17E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2760.03 secs total energy = -393.60620872 ryd estimated scf accuracy < 0.00001779 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2761.68 secs total energy = -393.60621157 ryd estimated scf accuracy < 0.00000061 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.36E-10, avg # of iterations = 3.5 total cpu time spent up to now is 2763.78 secs total energy = -393.60621174 ryd estimated scf accuracy < 0.00000011 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2765.91 secs total energy = -393.60621176 ryd estimated scf accuracy < 0.00000013 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2767.61 secs total energy = -393.60621177 ryd estimated scf accuracy < 0.00000002 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.36E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2769.79 secs total energy = -393.60621178 ryd estimated scf accuracy < 0.00000001 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.22E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2771.43 secs total energy = -393.60621178 ryd estimated scf accuracy < 3.0E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.13E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2773.21 secs total energy = -393.60621178 ryd estimated scf accuracy < 1.0E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.04E-13, avg # of iterations = 4.0 total cpu time spent up to now is 2775.36 secs total energy = -393.60621178 ryd estimated scf accuracy < 3.8E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.91E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2777.08 secs End of self-consistent calculation ! total energy = -393.60621178 ryd estimated scf accuracy < 2.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00131838 0.00129970 0.00040736 atom 2 type 1 force = -0.00129503 -0.00097775 0.00069823 atom 3 type 1 force = -0.00025232 0.00121593 0.00019523 atom 4 type 1 force = 0.00121570 -0.00139826 -0.00043847 atom 5 type 3 force = 0.00007852 -0.00045407 0.00036929 atom 6 type 3 force = -0.00015164 0.00039407 0.00071881 atom 7 type 3 force = -0.00031857 -0.00060362 -0.00058216 atom 8 type 3 force = 0.00059060 0.00026826 0.00010614 atom 9 type 4 force = 0.00035955 0.00011598 -0.00037781 atom 10 type 4 force = 0.00024142 -0.00102732 0.00024942 atom 11 type 4 force = -0.00049456 -0.00011540 -0.00052742 atom 12 type 4 force = -0.00029587 0.00086917 0.00027790 atom 13 type 4 force = -0.00031304 0.00016896 0.00039373 atom 14 type 4 force = -0.00031212 -0.00077924 -0.00032420 atom 15 type 4 force = -0.00040354 -0.00013804 -0.00051367 atom 16 type 4 force = 0.00016201 0.00139331 0.00007913 atom 17 type 2 force = 0.00016840 0.00017077 0.00005247 atom 18 type 2 force = -0.00014685 0.00057772 -0.00015557 atom 19 type 2 force = 0.00016515 0.00014408 -0.00023323 atom 20 type 2 force = -0.00030382 -0.00014224 -0.00050221 atom 21 type 2 force = 0.00037509 -0.00057987 -0.00021030 atom 22 type 2 force = -0.00000945 -0.00025158 -0.00002228 atom 23 type 2 force = -0.00037824 0.00034127 0.00004133 atom 24 type 2 force = -0.00041142 0.00010990 -0.00024311 atom 25 type 2 force = -0.00017248 0.00036065 0.00019607 atom 26 type 2 force = 0.00030288 -0.00026525 0.00006324 atom 27 type 2 force = 0.00004741 -0.00044270 0.00004181 atom 28 type 2 force = 0.00023384 -0.00025445 0.00024027 Total force = 0.004834 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.53 0.00000613 -0.00000004 -0.00000088 0.90 -0.01 -0.13 -0.00000004 0.00001691 -0.00000065 -0.01 2.49 -0.10 -0.00000088 -0.00000065 0.00000812 -0.13 -0.10 1.19 Entering Dynamics; it = 84 time = 0.12052 pico-seconds new lattice vectors (alat unit) : 1.038301235 -0.000001947 0.000044688 -0.000002342 1.278397440 0.000001196 0.000073440 0.000001633 1.715258432 new unit-cell volume = 2139.2702 (a.u.)^3 new positions in cryst coord C 0.640591622 0.450920573 0.625036029 C 0.859474392 0.549353331 0.124906377 C 0.359273005 0.950931635 0.875042144 C 0.140489284 0.049671226 0.375200168 N 0.862973993 0.584349758 0.625266391 N 0.637104139 0.415987575 0.125224677 N 0.136946155 0.084344666 0.874822582 N 0.362921340 0.916197070 0.374787405 O 0.010374117 0.571615803 0.518079312 O 0.886895704 0.704746381 0.730751539 O 0.489825059 0.428430052 0.017983117 O 0.613033202 0.295959029 0.230923172 O 0.989545882 0.071620233 0.982008466 O 0.113026084 0.204681606 0.769294245 O 0.510247315 0.928506327 0.482070285 O 0.386881350 0.796091844 0.269109421 H 0.583584864 0.427341488 0.741522607 H 0.495619820 0.532325772 0.562949445 H 0.687661984 0.310791381 0.567088936 H 0.916722239 0.572993407 0.241349219 H 0.004281026 0.467841944 0.062736955 H 0.812467698 0.689304372 0.066925170 H 0.416473571 0.927329532 0.758595611 H 0.504070601 0.032307927 0.937162972 H 0.312191015 0.810793376 0.932906029 H 0.083105954 0.073208147 0.258810082 H 0.995730856 0.968250644 0.437486765 H 0.187678148 0.189803027 0.433068688 new positions in cart coord (alat unit) C 0.665171919 0.576455480 1.072127484 C 0.892401209 0.702290424 0.214285781 C 0.373095641 1.215669298 1.500940608 C 0.145897635 0.063499908 0.643571590 N 0.896071513 0.747030576 1.072532712 N 0.661514237 0.531796415 0.214821651 N 0.142255411 0.107827168 1.500553031 N 0.376847054 1.171263895 0.642874570 O 0.010808168 0.730753005 0.888641055 O 0.920916920 0.900945436 1.253468215 O 0.508586281 0.547702958 0.030868095 O 0.636529396 0.378352449 0.396120666 O 1.027518662 0.091558800 1.684442608 O 0.117411140 0.261665477 1.319543736 O 0.529823646 1.186999905 0.826899034 O 0.401717282 1.017721461 0.461610444 H 0.605990342 0.546312339 1.271929494 H 0.514642768 0.680523859 0.965626567 H 0.714041207 0.397314493 0.972735180 H 0.951850216 0.732511914 0.414017935 H 0.004448506 0.598088038 0.107610841 H 0.843589515 0.881203472 0.114831094 H 0.432478562 1.185496128 1.301207239 H 0.523445877 0.041302921 1.607499254 H 0.324214930 1.036517092 1.600189854 H 0.086307850 0.093589369 0.443929977 H 1.033898438 1.237807921 0.750448518 H 0.194897813 0.242644046 0.742833333 Ekin = 0.00057188 Ryd T = 13.6 K Etot = -393.60563990 second order charge density extrapolation NEW K-POINTS 0.2407720 0.1955576 0.1457401 0.5000000 0.2407845 0.1955579 -0.1457611 0.5000000 0.2407713 -0.1955570 0.1457405 0.5000000 0.2407838 -0.1955568 -0.1457608 0.5000000 extrapolated charge 96.04847, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2782.50 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.23E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2784.87 secs total energy = -393.60613457 ryd estimated scf accuracy < 0.00009267 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.65E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2787.15 secs total energy = -393.60623547 ryd estimated scf accuracy < 0.00023639 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.65E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2788.80 secs total energy = -393.60624602 ryd estimated scf accuracy < 0.00002521 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.63E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2790.46 secs total energy = -393.60624935 ryd estimated scf accuracy < 0.00000151 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2792.14 secs total energy = -393.60624951 ryd estimated scf accuracy < 0.00000032 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.35E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2793.88 secs total energy = -393.60624947 ryd estimated scf accuracy < 0.00000024 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2795.66 secs total energy = -393.60624948 ryd estimated scf accuracy < 0.00000004 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.87E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2797.76 secs total energy = -393.60624949 ryd estimated scf accuracy < 0.00000001 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.43E-11, avg # of iterations = 3.5 total cpu time spent up to now is 2799.43 secs total energy = -393.60624949 ryd estimated scf accuracy < 4.7E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.93E-12, avg # of iterations = 4.0 total cpu time spent up to now is 2801.16 secs total energy = -393.60624949 ryd estimated scf accuracy < 1.9E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.99E-13, avg # of iterations = 3.8 total cpu time spent up to now is 2803.31 secs total energy = -393.60624949 ryd estimated scf accuracy < 3.6E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.76E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2805.15 secs total energy = -393.60624949 ryd estimated scf accuracy < 2.6E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.72E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2806.83 secs End of self-consistent calculation ! total energy = -393.60624949 ryd estimated scf accuracy < 9.9E-13 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00079451 0.00074594 -0.00029775 atom 2 type 1 force = -0.00024211 -0.00158300 0.00002997 atom 3 type 1 force = -0.00098218 0.00053114 -0.00007250 atom 4 type 1 force = 0.00098369 -0.00107450 0.00051667 atom 5 type 3 force = 0.00054068 -0.00034088 0.00004195 atom 6 type 3 force = -0.00063525 0.00046900 0.00047117 atom 7 type 3 force = -0.00073007 -0.00039984 -0.00040466 atom 8 type 3 force = 0.00074547 0.00029088 0.00021916 atom 9 type 4 force = 0.00010566 0.00021390 -0.00001283 atom 10 type 4 force = 0.00023168 -0.00107676 0.00015100 atom 11 type 4 force = -0.00018517 -0.00023996 -0.00014581 atom 12 type 4 force = -0.00027709 0.00079989 0.00021639 atom 13 type 4 force = -0.00007298 0.00027838 0.00001002 atom 14 type 4 force = -0.00024400 -0.00099967 -0.00002034 atom 15 type 4 force = -0.00043437 -0.00022211 -0.00059848 atom 16 type 4 force = 0.00020766 0.00129832 0.00005130 atom 17 type 2 force = 0.00016345 0.00009748 -0.00021175 atom 18 type 2 force = 0.00039790 0.00020055 0.00028291 atom 19 type 2 force = -0.00010506 0.00099845 0.00035371 atom 20 type 2 force = -0.00032502 -0.00016660 -0.00034773 atom 21 type 2 force = -0.00030850 -0.00016700 0.00032663 atom 22 type 2 force = -0.00016693 0.00007203 -0.00014221 atom 23 type 2 force = -0.00028323 0.00023158 0.00014104 atom 24 type 2 force = 0.00020108 0.00046772 0.00012925 atom 25 type 2 force = 0.00000883 0.00071282 -0.00009004 atom 26 type 2 force = 0.00020144 -0.00013007 -0.00006925 atom 27 type 2 force = 0.00043512 -0.00015527 -0.00029093 atom 28 type 2 force = -0.00002518 -0.00085243 -0.00023691 Total force = 0.004477 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.30 0.00000554 0.00000046 -0.00000011 0.81 0.07 -0.02 0.00000046 0.00001558 -0.00000090 0.07 2.29 -0.13 -0.00000011 -0.00000090 0.00000545 -0.02 -0.13 0.80 Entering Dynamics; it = 85 time = 0.12197 pico-seconds new lattice vectors (alat unit) : 1.038314632 -0.000001866 0.000044599 -0.000002245 1.279019142 -0.000002219 0.000073294 -0.000003031 1.715562223 new unit-cell volume = 2140.7172 (a.u.)^3 new positions in cryst coord C 0.640662122 0.450973636 0.625019243 C 0.859461269 0.549275804 0.124906834 C 0.359217034 0.950954554 0.875039449 C 0.140549040 0.049618724 0.375220083 N 0.862997970 0.584338024 0.625267225 N 0.637080355 0.416001504 0.125234895 N 0.136913834 0.084330829 0.874812059 N 0.362932572 0.916200588 0.374789450 O 0.010375106 0.571617928 0.518079445 O 0.886929854 0.704620163 0.730764759 O 0.489822646 0.428427083 0.017982054 O 0.612970338 0.296101506 0.230952451 O 0.989545406 0.071622549 0.982008289 O 0.112984515 0.204546180 0.769292719 O 0.510239543 0.928503049 0.482063783 O 0.386900576 0.796187812 0.269112256 H 0.583639107 0.427366532 0.741477406 H 0.495654115 0.532331270 0.562964707 H 0.687647745 0.310878848 0.567114840 H 0.916663983 0.572969001 0.241313238 H 0.004255188 0.467840806 0.062751704 H 0.812457129 0.689311509 0.066919857 H 0.416328862 0.927424669 0.758640664 H 0.504090123 0.032330884 0.937170371 H 0.312196529 0.810967784 0.932887150 H 0.083243219 0.073137706 0.258779854 H 0.995773169 0.968243984 0.437468921 H 0.187669286 0.189666278 0.433037226 new positions in cart coord (alat unit) C 0.665253653 0.576800823 1.072286975 C 0.892399133 0.702532285 0.214322558 C 0.373042303 1.216285755 1.501198532 C 0.145961515 0.063461898 0.643719558 N 0.896107937 0.747376012 1.072722023 N 0.661498100 0.532072318 0.214875745 N 0.142223566 0.107857837 1.500800440 N 0.376863613 1.171836276 0.642988775 O 0.010809313 0.731108681 0.888796718 O 0.920964223 0.901218807 1.253710407 O 0.508590376 0.547965471 0.030870227 O 0.636472333 0.378717650 0.396239980 O 1.027531289 0.091601788 1.684740297 O 0.117369400 0.261615937 1.319774112 O 0.529822431 1.187570760 0.827031110 O 0.401742466 1.018337915 0.461694309 H 0.606054411 0.546606639 1.272075709 H 0.514684987 0.680859253 0.965821909 H 0.714035584 0.397616996 0.972950773 H 0.951802027 0.732835878 0.414027485 H 0.004421772 0.598377148 0.107653604 H 0.843589482 0.881640896 0.114839883 H 0.432333870 1.186190827 1.301511774 H 0.523472767 0.041348038 1.607796495 H 0.324224778 1.037239909 1.600438077 H 0.086451455 0.093543586 0.443956491 H 1.033955742 1.238399406 0.750547416 H 0.194891079 0.242585137 0.742910255 Ekin = 0.00056648 Ryd T = 13.5 K Etot = -393.60568301 second order charge density extrapolation NEW K-POINTS 0.2407689 0.1954630 0.1457149 0.5000000 0.2407814 0.1954625 -0.1457348 0.5000000 0.2407682 -0.1954616 0.1457142 0.5000000 0.2407807 -0.1954621 -0.1457355 0.5000000 extrapolated charge 96.06931, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2812.34 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.50E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2814.70 secs total energy = -393.60607062 ryd estimated scf accuracy < 0.00015135 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2817.05 secs total energy = -393.60626318 ryd estimated scf accuracy < 0.00047385 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2818.70 secs total energy = -393.60628240 ryd estimated scf accuracy < 0.00005936 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.18E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2820.10 secs total energy = -393.60628192 ryd estimated scf accuracy < 0.00001105 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2821.97 secs total energy = -393.60628491 ryd estimated scf accuracy < 0.00000020 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.09E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2824.23 secs total energy = -393.60628498 ryd estimated scf accuracy < 0.00000015 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2825.95 secs total energy = -393.60628497 ryd estimated scf accuracy < 0.00000010 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2827.80 secs total energy = -393.60628499 ryd estimated scf accuracy < 0.00000001 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2829.65 secs total energy = -393.60628499 ryd estimated scf accuracy < 2.6E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.72E-12, avg # of iterations = 4.0 total cpu time spent up to now is 2831.38 secs total energy = -393.60628499 ryd estimated scf accuracy < 3.1E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.20E-13, avg # of iterations = 4.0 total cpu time spent up to now is 2833.32 secs total energy = -393.60628499 ryd estimated scf accuracy < 2.3E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.43E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2835.54 secs total energy = -393.60628499 ryd estimated scf accuracy < 1.6E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.67E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2837.24 secs End of self-consistent calculation ! total energy = -393.60628499 ryd estimated scf accuracy < 5.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00049650 0.00069777 -0.00015985 atom 2 type 1 force = -0.00065659 -0.00040119 -0.00051542 atom 3 type 1 force = -0.00051579 0.00160215 0.00034587 atom 4 type 1 force = 0.00063806 -0.00129833 -0.00046658 atom 5 type 3 force = 0.00065520 -0.00049863 -0.00009148 atom 6 type 3 force = -0.00078320 0.00060853 0.00023132 atom 7 type 3 force = -0.00073330 -0.00077542 0.00008434 atom 8 type 3 force = 0.00086097 0.00037856 0.00035360 atom 9 type 4 force = 0.00008951 0.00032000 0.00009696 atom 10 type 4 force = 0.00024426 -0.00101972 0.00012413 atom 11 type 4 force = -0.00002326 -0.00033345 0.00011388 atom 12 type 4 force = -0.00026497 0.00076766 0.00016531 atom 13 type 4 force = -0.00004766 0.00036677 -0.00011273 atom 14 type 4 force = -0.00029050 -0.00072829 -0.00028423 atom 15 type 4 force = -0.00036793 -0.00029835 -0.00059756 atom 16 type 4 force = 0.00020718 0.00125351 0.00005174 atom 17 type 2 force = 0.00016192 0.00015419 -0.00016966 atom 18 type 2 force = 0.00042727 0.00019136 0.00027483 atom 19 type 2 force = 0.00000371 0.00100427 0.00024175 atom 20 type 2 force = -0.00024200 -0.00021645 -0.00016248 atom 21 type 2 force = -0.00017000 -0.00027448 0.00023113 atom 22 type 2 force = 0.00005314 -0.00097329 0.00033911 atom 23 type 2 force = -0.00004894 0.00007963 -0.00034044 atom 24 type 2 force = -0.00023524 0.00018183 -0.00021505 atom 25 type 2 force = -0.00020385 0.00009354 0.00022067 atom 26 type 2 force = 0.00025105 -0.00018859 0.00052100 atom 27 type 2 force = 0.00035073 -0.00018878 -0.00028367 atom 28 type 2 force = 0.00014372 -0.00050481 0.00000350 Total force = 0.004459 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.30 0.00000578 0.00000058 -0.00000079 0.85 0.08 -0.12 0.00000058 0.00001556 -0.00000063 0.08 2.29 -0.09 -0.00000079 -0.00000063 0.00000508 -0.12 -0.09 0.75 Entering Dynamics; it = 86 time = 0.12342 pico-seconds new lattice vectors (alat unit) : 1.038334664 -0.000001322 0.000043887 -0.000001591 1.279655388 -0.000006081 0.000072124 -0.000008306 1.715869538 new unit-cell volume = 2142.2071 (a.u.)^3 new positions in cryst coord C 0.640722031 0.451041611 0.625007694 C 0.859420362 0.549257683 0.124887218 C 0.359201175 0.950997223 0.875046489 C 0.140583099 0.049561802 0.375203945 N 0.863024257 0.584321786 0.625264920 N 0.637049943 0.416020627 0.125240114 N 0.136886276 0.084306900 0.874814340 N 0.362949165 0.916206533 0.374793632 O 0.010376309 0.571621547 0.518080311 O 0.886969388 0.704489551 0.730776764 O 0.489822478 0.428423159 0.017983195 O 0.612905216 0.296249112 0.230976643 O 0.989544805 0.071626530 0.982007317 O 0.112925293 0.204430410 0.769257488 O 0.510230735 0.928497158 0.482055068 O 0.386921663 0.796289768 0.269115435 H 0.583708585 0.427420880 0.741433818 H 0.495728725 0.532358092 0.562993474 H 0.687650263 0.311048139 0.567144138 H 0.916585221 0.572910298 0.241282542 H 0.004229526 0.467802867 0.062773707 H 0.812464220 0.689244952 0.066938278 H 0.416330270 0.927425752 0.758626051 H 0.504067620 0.032336857 0.937158447 H 0.312151371 0.810974862 0.932917536 H 0.083281356 0.073114280 0.258832517 H 0.995842519 0.968212674 0.437434400 H 0.187730853 0.189503678 0.433040483 new positions in cart coord (alat unit) C 0.665328255 0.577171789 1.072457039 C 0.892374086 0.702858380 0.214324551 C 0.373032630 1.216940976 1.501475595 C 0.145999287 0.063418724 0.643806888 N 0.896152169 0.747724187 1.072907351 N 0.661479410 0.532361155 0.214921125 N 0.142196726 0.107876332 1.501072772 N 0.376888273 1.172425033 0.643107334 O 0.010810538 0.731474275 0.888955204 O 0.921022647 0.901496607 1.253952230 O 0.508600274 0.548233207 0.030875709 O 0.636416919 0.379094043 0.396350883 O 1.027549385 0.091647810 1.685039434 O 0.117309403 0.261593937 1.319949203 O 0.529823549 1.188151713 0.827160353 O 0.401772318 1.018973745 0.461779115 H 0.606137653 0.546944502 1.272226720 H 0.514772077 0.681229569 0.966041870 H 0.714051514 0.398028807 0.973173638 H 0.951738698 0.733124534 0.414046106 H 0.004395446 0.598625932 0.107708833 H 0.843613494 0.881994387 0.114888817 H 0.432343391 1.186778508 1.301715962 H 0.523458423 0.041371582 1.608063556 H 0.324183584 1.037760190 1.600773549 H 0.086492471 0.093558823 0.444126041 H 1.034047816 1.238973615 0.750618178 H 0.194958383 0.242495557 0.743048060 Ekin = 0.00057188 Ryd T = 13.4 K Etot = -393.60571312 second order charge density extrapolation NEW K-POINTS 0.2407642 0.1953661 0.1456895 0.5000000 0.2407766 0.1953647 -0.1457079 0.5000000 0.2407638 -0.1953641 0.1456877 0.5000000 0.2407761 -0.1953655 -0.1457098 0.5000000 extrapolated charge 96.06777, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2842.67 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2845.03 secs total energy = -393.60611633 ryd estimated scf accuracy < 0.00014377 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2847.38 secs total energy = -393.60630045 ryd estimated scf accuracy < 0.00044919 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2849.03 secs total energy = -393.60632294 ryd estimated scf accuracy < 0.00005654 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.89E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2850.31 secs total energy = -393.60631571 ryd estimated scf accuracy < 0.00001980 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2852.16 secs total energy = -393.60632074 ryd estimated scf accuracy < 0.00000030 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2854.14 secs total energy = -393.60632080 ryd estimated scf accuracy < 0.00000010 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.97E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2856.02 secs total energy = -393.60632081 ryd estimated scf accuracy < 0.00000005 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.33E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2858.17 secs total energy = -393.60632082 ryd estimated scf accuracy < 0.00000005 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.31E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2859.80 secs total energy = -393.60632081 ryd estimated scf accuracy < 0.00000003 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.95E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2861.32 secs total energy = -393.60632082 ryd estimated scf accuracy < 2.7E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.77E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2863.25 secs total energy = -393.60632082 ryd estimated scf accuracy < 4.3E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.45E-13, avg # of iterations = 2.0 total cpu time spent up to now is 2864.74 secs total energy = -393.60632082 ryd estimated scf accuracy < 9.6E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2866.52 secs total energy = -393.60632082 ryd estimated scf accuracy < 3.0E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.10E-14, avg # of iterations = 3.2 total cpu time spent up to now is 2868.32 secs End of self-consistent calculation ! total energy = -393.60632082 ryd estimated scf accuracy < 5.6E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00038710 0.00090130 0.00012049 atom 2 type 1 force = -0.00050712 -0.00069798 -0.00035759 atom 3 type 1 force = -0.00065942 0.00072509 0.00023511 atom 4 type 1 force = 0.00081725 -0.00132356 0.00002632 atom 5 type 3 force = 0.00075891 -0.00054143 -0.00011339 atom 6 type 3 force = -0.00086129 0.00085172 0.00007116 atom 7 type 3 force = -0.00078834 -0.00055660 -0.00030440 atom 8 type 3 force = 0.00082293 0.00045908 0.00020723 atom 9 type 4 force = 0.00008927 0.00039432 0.00015490 atom 10 type 4 force = 0.00026182 -0.00097270 0.00008600 atom 11 type 4 force = 0.00000434 -0.00043194 0.00022493 atom 12 type 4 force = -0.00019292 0.00075054 0.00010183 atom 13 type 4 force = 0.00001905 0.00044149 -0.00024664 atom 14 type 4 force = -0.00019197 -0.00111602 0.00023562 atom 15 type 4 force = -0.00032613 -0.00033115 -0.00054621 atom 16 type 4 force = 0.00024594 0.00115089 0.00002046 atom 17 type 2 force = 0.00011856 0.00016641 -0.00005200 atom 18 type 2 force = 0.00025537 0.00028976 0.00015138 atom 19 type 2 force = 0.00014608 0.00061583 -0.00003392 atom 20 type 2 force = -0.00019735 -0.00017998 -0.00015265 atom 21 type 2 force = -0.00027055 -0.00013648 0.00026757 atom 22 type 2 force = -0.00001130 -0.00098116 0.00025076 atom 23 type 2 force = -0.00021741 0.00019323 0.00017861 atom 24 type 2 force = -0.00020167 0.00018492 -0.00018894 atom 25 type 2 force = 0.00001380 0.00095288 -0.00021726 atom 26 type 2 force = 0.00015694 -0.00015795 0.00006634 atom 27 type 2 force = 0.00021381 -0.00021947 -0.00021779 atom 28 type 2 force = 0.00011429 -0.00043104 0.00003209 Total force = 0.004316 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.24 0.00000604 0.00000046 -0.00000038 0.89 0.07 -0.06 0.00000046 0.00001484 0.00000026 0.07 2.18 0.04 -0.00000038 0.00000026 0.00000433 -0.06 0.04 0.64 Entering Dynamics; it = 87 time = 0.12487 pico-seconds new lattice vectors (alat unit) : 1.038361625 -0.000000343 0.000042876 -0.000000413 1.280305506 -0.000004916 0.000070463 -0.000006714 1.716179859 new unit-cell volume = 2143.7387 (a.u.)^3 new positions in cryst coord C 0.640763480 0.451119544 0.625015824 C 0.859388573 0.549221761 0.124873749 C 0.359161741 0.951030935 0.875054847 C 0.140630545 0.049500167 0.375205309 N 0.863056443 0.584303288 0.625262009 N 0.637016573 0.416047446 0.125241657 N 0.136852274 0.084287820 0.874806131 N 0.362971173 0.916216564 0.374796884 O 0.010377828 0.571627042 0.518081942 O 0.887015306 0.704354956 0.730785728 O 0.489822577 0.428417346 0.017985493 O 0.612853904 0.296405089 0.230992699 O 0.989545173 0.071632230 0.982004881 O 0.112901493 0.204319521 0.769275849 O 0.510220430 0.928488640 0.482044629 O 0.386950281 0.796396264 0.269116843 H 0.583781589 0.427504599 0.741415501 H 0.495804603 0.532431667 0.563020447 H 0.687714269 0.311253321 0.567132741 H 0.916490515 0.572840484 0.241238026 H 0.004164160 0.467778688 0.062812189 H 0.812461121 0.689099758 0.066965095 H 0.416317092 0.927434795 0.758636307 H 0.504030846 0.032364638 0.937137558 H 0.312155938 0.811045978 0.932903081 H 0.083344750 0.073061791 0.258844604 H 0.995915930 0.968149438 0.437388482 H 0.187795471 0.189306465 0.433051806 new positions in cart coord (alat unit) C 0.665388063 0.577566419 1.072664825 C 0.892364688 0.703170511 0.214339960 C 0.373001036 1.217604144 1.501762229 C 0.146051779 0.063372769 0.643925580 N 0.896208507 0.748082222 1.073096199 N 0.661462217 0.532666776 0.214962478 N 0.142163756 0.107908239 1.501330116 N 0.376921368 1.173034470 0.643229923 O 0.010812208 0.731853768 0.889119429 O 0.921093857 0.901784318 1.254194318 O 0.508614058 0.548504798 0.030885237 O 0.636380130 0.379487307 0.396449837 O 1.027574900 0.091704206 1.685339075 O 0.117286699 0.261586204 1.320219555 O 0.529826898 1.188745706 0.827292596 O 0.401812957 1.019628582 0.461865582 H 0.606228465 0.547331314 1.272425280 H 0.514863926 0.681671244 0.966262993 H 0.714135939 0.398495297 0.973329744 H 0.951665342 0.733408891 0.414044322 H 0.004328137 0.598899206 0.107794894 H 0.843632884 0.882257486 0.114955595 H 0.432340765 1.187394638 1.301969642 H 0.523432309 0.041430159 1.608318055 H 0.324196147 1.038380261 1.601038876 H 0.086560199 0.093539646 0.444227110 H 1.034151304 1.239523778 0.750675246 H 0.195030047 0.242367137 0.743201909 Ekin = 0.00058852 Ryd T = 13.2 K Etot = -393.60573229 second order charge density extrapolation NEW K-POINTS 0.2407580 0.1952665 0.1456633 0.5000000 0.2407700 0.1952654 -0.1456815 0.5000000 0.2407578 -0.1952653 0.1456617 0.5000000 0.2407699 -0.1952664 -0.1456830 0.5000000 extrapolated charge 96.06963, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2873.86 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2876.24 secs total energy = -393.60615013 ryd estimated scf accuracy < 0.00013927 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2878.60 secs total energy = -393.60634043 ryd estimated scf accuracy < 0.00046176 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2880.25 secs total energy = -393.60636689 ryd estimated scf accuracy < 0.00006200 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.46E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2881.47 secs total energy = -393.60635581 ryd estimated scf accuracy < 0.00003360 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.50E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2883.00 secs total energy = -393.60635754 ryd estimated scf accuracy < 0.00000406 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.23E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2884.95 secs total energy = -393.60635849 ryd estimated scf accuracy < 0.00000006 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.20E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2887.19 secs total energy = -393.60635853 ryd estimated scf accuracy < 0.00000006 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.86E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2888.98 secs total energy = -393.60635852 ryd estimated scf accuracy < 0.00000011 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.86E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2890.51 secs total energy = -393.60635851 ryd estimated scf accuracy < 0.00000003 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.57E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2892.16 secs total energy = -393.60635852 ryd estimated scf accuracy < 5.7E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.93E-13, avg # of iterations = 3.8 total cpu time spent up to now is 2894.32 secs total energy = -393.60635852 ryd estimated scf accuracy < 2.9E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.05E-13, avg # of iterations = 1.0 total cpu time spent up to now is 2895.54 secs total energy = -393.60635852 ryd estimated scf accuracy < 1.8E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.92E-13, avg # of iterations = 2.0 total cpu time spent up to now is 2896.89 secs total energy = -393.60635852 ryd estimated scf accuracy < 5.6E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.87E-14, avg # of iterations = 2.0 total cpu time spent up to now is 2898.53 secs End of self-consistent calculation ! total energy = -393.60635852 ryd estimated scf accuracy < 3.3E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00040615 0.00104401 0.00001677 atom 2 type 1 force = -0.00065099 -0.00109219 -0.00014642 atom 3 type 1 force = -0.00050052 0.00063420 -0.00003889 atom 4 type 1 force = 0.00076925 -0.00153673 -0.00024957 atom 5 type 3 force = 0.00079004 -0.00053341 -0.00005609 atom 6 type 3 force = -0.00083913 0.00102385 -0.00004053 atom 7 type 3 force = -0.00072317 -0.00089384 0.00008958 atom 8 type 3 force = 0.00079626 0.00046057 0.00005847 atom 9 type 4 force = 0.00009358 0.00043221 0.00017666 atom 10 type 4 force = 0.00030719 -0.00087579 0.00009854 atom 11 type 4 force = -0.00001388 -0.00048327 0.00025557 atom 12 type 4 force = -0.00019060 0.00064346 0.00014684 atom 13 type 4 force = 0.00002878 0.00046491 -0.00031892 atom 14 type 4 force = -0.00023816 -0.00086927 -0.00006608 atom 15 type 4 force = -0.00020635 -0.00035552 -0.00043611 atom 16 type 4 force = 0.00026501 0.00108087 0.00000825 atom 17 type 2 force = 0.00007226 0.00012041 0.00003573 atom 18 type 2 force = 0.00018012 0.00027691 0.00013946 atom 19 type 2 force = 0.00011775 0.00039423 -0.00010193 atom 20 type 2 force = -0.00008047 -0.00011067 0.00008866 atom 21 type 2 force = -0.00008300 -0.00021496 0.00012144 atom 22 type 2 force = -0.00012359 -0.00059418 -0.00001017 atom 23 type 2 force = -0.00031378 0.00027684 0.00044101 atom 24 type 2 force = -0.00024910 0.00012135 -0.00020500 atom 25 type 2 force = -0.00000960 0.00109473 -0.00021173 atom 26 type 2 force = 0.00018507 -0.00014241 0.00016814 atom 27 type 2 force = 0.00008053 -0.00023494 -0.00013750 atom 28 type 2 force = 0.00013034 -0.00013138 0.00017382 Total force = 0.004332 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.33 0.00000663 0.00000045 -0.00000017 0.97 0.07 -0.02 0.00000045 0.00001579 0.00000018 0.07 2.32 0.03 -0.00000017 0.00000018 0.00000471 -0.02 0.03 0.69 Entering Dynamics; it = 88 time = 0.12632 pico-seconds new lattice vectors (alat unit) : 1.038396195 0.000001057 0.000041735 0.000001272 1.280970396 -0.000004787 0.000068587 -0.000006538 1.716493447 new unit-cell volume = 2145.3154 (a.u.)^3 new positions in cryst coord C 0.640805083 0.451205391 0.625016739 C 0.859354523 0.549175506 0.124869344 C 0.359122747 0.951070797 0.875052750 C 0.140675728 0.049427090 0.375196193 N 0.863094807 0.584282444 0.625260409 N 0.636981236 0.416082428 0.125240543 N 0.136823315 0.084258512 0.874808602 N 0.362998775 0.916229472 0.374798001 O 0.010379859 0.571634642 0.518084268 O 0.887075552 0.704220204 0.730797328 O 0.489822270 0.428409169 0.017988728 O 0.612794785 0.296558963 0.231020044 O 0.989545768 0.071639884 0.982000922 O 0.112863419 0.204210075 0.769269093 O 0.510211549 0.928476102 0.482033207 O 0.386984523 0.796507162 0.269117470 H 0.583845612 0.427590740 0.741435805 H 0.495884380 0.532532090 0.563058228 H 0.687798022 0.311477461 0.567087998 H 0.916452846 0.572797645 0.241266835 H 0.004134893 0.467709962 0.062839295 H 0.812410476 0.688915086 0.066960085 H 0.416275137 0.927464768 0.758673205 H 0.503963560 0.032389999 0.937104302 H 0.312153875 0.811203599 0.932880643 H 0.083416673 0.073017621 0.258884868 H 0.995956589 0.968048328 0.437345125 H 0.187896521 0.189229650 0.433134493 new positions in cart coord (alat unit) C 0.665453002 0.577977339 1.072861721 C 0.892359730 0.703477658 0.214370648 C 0.372972921 1.218288194 1.502032746 C 0.146102937 0.063312335 0.644027442 N 0.896277992 0.748445338 1.073288619 N 0.661448011 0.532989127 0.214999164 N 0.142136917 0.107927085 1.501608539 N 0.376963419 1.173660763 0.643349077 O 0.010814668 0.732243678 0.889285947 O 0.921186897 0.902081394 1.254442475 O 0.508631360 0.548779863 0.030895925 O 0.636339995 0.379882390 0.396568546 O 1.027608003 0.091763196 1.685639103 O 0.117249967 0.261582150 1.320449089 O 0.529835973 1.189347789 0.827423690 O 0.401862727 1.020300745 0.461950712 H 0.606314459 0.547726849 1.272692020 H 0.514963749 0.682154686 0.966503904 H 0.714246140 0.398990426 0.973430047 H 0.951658424 0.733736217 0.414168448 H 0.004298562 0.599122208 0.107861171 H 0.843609416 0.882480252 0.114967155 H 0.432311734 1.188050392 1.302270519 H 0.523378157 0.041485035 1.608554270 H 0.324204411 1.039122026 1.601292656 H 0.086637405 0.093531807 0.444377311 H 1.034228760 1.240039443 0.750736973 H 0.195140980 0.242394947 0.743479455 Ekin = 0.00061420 Ryd T = 13.1 K Etot = -393.60574431 second order charge density extrapolation NEW K-POINTS 0.2407498 0.1951648 0.1456369 0.5000000 0.2407615 0.1951638 -0.1456546 0.5000000 0.2407502 -0.1951642 0.1456354 0.5000000 0.2407619 -0.1951653 -0.1456561 0.5000000 extrapolated charge 96.07171, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2903.95 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2906.36 secs total energy = -393.60616731 ryd estimated scf accuracy < 0.00016108 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2908.74 secs total energy = -393.60637522 ryd estimated scf accuracy < 0.00049786 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2910.45 secs total energy = -393.60640031 ryd estimated scf accuracy < 0.00006322 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.59E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2911.67 secs total energy = -393.60639325 ryd estimated scf accuracy < 0.00002322 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2913.52 secs total energy = -393.60639744 ryd estimated scf accuracy < 0.00000124 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2914.90 secs total energy = -393.60639722 ryd estimated scf accuracy < 0.00000087 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.07E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2916.32 secs total energy = -393.60639714 ryd estimated scf accuracy < 0.00000023 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2918.31 secs total energy = -393.60639723 ryd estimated scf accuracy < 0.00000007 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.23E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2919.76 secs total energy = -393.60639722 ryd estimated scf accuracy < 0.00000004 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.38E-11, avg # of iterations = 2.5 total cpu time spent up to now is 2921.32 secs total energy = -393.60639722 ryd estimated scf accuracy < 5.5E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.72E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2922.94 secs total energy = -393.60639722 ryd estimated scf accuracy < 2.0E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.09E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2924.56 secs total energy = -393.60639722 ryd estimated scf accuracy < 5.6E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.82E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2926.11 secs total energy = -393.60639722 ryd estimated scf accuracy < 1.5E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.56E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2927.84 secs total energy = -393.60639722 ryd estimated scf accuracy < 1.7E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.76E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2929.90 secs End of self-consistent calculation ! total energy = -393.60639722 ryd estimated scf accuracy < 5.2E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00036546 0.00105585 0.00037226 atom 2 type 1 force = -0.00033287 -0.00147807 0.00046135 atom 3 type 1 force = -0.00049629 0.00097283 -0.00011800 atom 4 type 1 force = 0.00094727 -0.00074834 0.00072772 atom 5 type 3 force = 0.00080480 -0.00044384 0.00005255 atom 6 type 3 force = -0.00082227 0.00091295 0.00020089 atom 7 type 3 force = -0.00077301 -0.00075063 -0.00013580 atom 8 type 3 force = 0.00075327 0.00048111 -0.00006431 atom 9 type 4 force = 0.00012541 0.00045895 0.00017775 atom 10 type 4 force = 0.00032506 -0.00082835 0.00007272 atom 11 type 4 force = -0.00002493 -0.00050728 0.00026545 atom 12 type 4 force = -0.00016419 0.00072061 -0.00004848 atom 13 type 4 force = 0.00004780 0.00047233 -0.00035063 atom 14 type 4 force = -0.00019377 -0.00103151 0.00015063 atom 15 type 4 force = -0.00009345 -0.00036769 -0.00032216 atom 16 type 4 force = 0.00028369 0.00098448 -0.00005318 atom 17 type 2 force = 0.00016883 0.00010848 -0.00038411 atom 18 type 2 force = 0.00008180 0.00027297 0.00010767 atom 19 type 2 force = 0.00002962 0.00024215 -0.00009041 atom 20 type 2 force = -0.00023769 -0.00016591 -0.00049376 atom 21 type 2 force = -0.00019260 -0.00007593 0.00021103 atom 22 type 2 force = -0.00014307 -0.00024064 -0.00018338 atom 23 type 2 force = -0.00028368 0.00028060 0.00026757 atom 24 type 2 force = -0.00014579 0.00015261 -0.00014051 atom 25 type 2 force = -0.00012309 0.00073472 0.00001779 atom 26 type 2 force = 0.00012094 -0.00006613 -0.00011655 atom 27 type 2 force = 0.00018886 -0.00007035 -0.00020601 atom 28 type 2 force = -0.00021612 -0.00107596 -0.00037810 Total force = 0.004400 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.28 0.00000682 0.00000035 -0.00000006 1.00 0.05 -0.01 0.00000035 0.00001561 -0.00000028 0.05 2.30 -0.04 -0.00000006 -0.00000028 0.00000365 -0.01 -0.04 0.54 Entering Dynamics; it = 89 time = 0.12778 pico-seconds new lattice vectors (alat unit) : 1.038438601 0.000002782 0.000040544 0.000003347 1.281649901 -0.000004865 0.000066629 -0.000006645 1.716809568 new unit-cell volume = 2146.9363 (a.u.)^3 new positions in cryst coord C 0.640841849 0.451290572 0.625039740 C 0.859340104 0.549121884 0.124882308 C 0.359090975 0.951121344 0.875048119 C 0.140730637 0.049393499 0.375222430 N 0.863140519 0.584262280 0.625262295 N 0.636939270 0.416119838 0.125246923 N 0.136785684 0.084229292 0.874804443 N 0.363030581 0.916245899 0.374796267 O 0.010383200 0.571644443 0.518087102 O 0.887144145 0.704083292 0.730806462 O 0.489821610 0.428398494 0.017992906 O 0.612748930 0.296715375 0.231011228 O 0.989547008 0.071649635 0.981995489 O 0.112836865 0.204097506 0.769281824 O 0.510206303 0.928459108 0.482022126 O 0.387026013 0.796621077 0.269112717 H 0.583869251 0.427601962 0.741401311 H 0.495932522 0.532665911 0.563097448 H 0.687833360 0.311716456 0.567020303 H 0.916435553 0.572788596 0.241242607 H 0.004068263 0.467691317 0.062883130 H 0.812313993 0.688789976 0.066883827 H 0.416199745 0.927525541 0.758714772 H 0.503899804 0.032445785 0.937066840 H 0.312107627 0.811413082 0.932886793 H 0.083442741 0.073006712 0.258866263 H 0.996046476 0.968024393 0.437286368 H 0.187868953 0.189128669 0.433105814 new positions in cart coord (alat unit) C 0.665518070 0.578394147 1.073097992 C 0.892382095 0.703783569 0.214431311 C 0.372955417 1.218999761 1.502300915 C 0.146165292 0.063303071 0.644190923 N 0.896362049 0.748817940 1.073488443 N 0.661432062 0.533320889 0.215048916 N 0.142102104 0.107947031 1.501877773 N 0.377013008 1.174304986 0.643464078 O 0.010818749 0.732644630 0.889454534 O 0.921295775 0.902385894 1.254688069 O 0.508652300 0.549058130 0.030908168 O 0.636318527 0.380285400 0.396625687 O 1.027649481 0.091825975 1.685939023 O 0.117226096 0.261576751 1.320713978 O 0.529853145 1.189957741 0.827556366 O 0.401923348 1.020988614 0.462027103 H 0.606363199 0.548032710 1.272866456 H 0.515034776 0.682688851 0.966748601 H 0.714311536 0.399509510 0.973492252 H 0.951680045 0.734115394 0.414201984 H 0.004230397 0.599416124 0.107956249 H 0.843544968 0.882789421 0.114856378 H 0.432251539 1.188759134 1.302581142 H 0.523331552 0.041579313 1.608785589 H 0.324169481 1.039942167 1.601597678 H 0.086667656 0.093567558 0.444427105 H 1.034365486 1.240668233 0.750773094 H 0.195119863 0.242394384 0.743566902 Ekin = 0.00064655 Ryd T = 13.0 K Etot = -393.60575068 second order charge density extrapolation NEW K-POINTS 0.2407399 0.1950610 0.1456104 0.5000000 0.2407512 0.1950599 -0.1456275 0.5000000 0.2407409 -0.1950611 0.1456088 0.5000000 0.2407523 -0.1950623 -0.1456290 0.5000000 extrapolated charge 96.07364, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2935.32 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.66E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2937.69 secs total energy = -393.60619776 ryd estimated scf accuracy < 0.00016461 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2940.04 secs total energy = -393.60641366 ryd estimated scf accuracy < 0.00052208 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2941.69 secs total energy = -393.60643982 ryd estimated scf accuracy < 0.00006733 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.01E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2942.92 secs total energy = -393.60643106 ryd estimated scf accuracy < 0.00002569 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.68E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2944.77 secs total energy = -393.60643600 ryd estimated scf accuracy < 0.00000087 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.02E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2946.50 secs total energy = -393.60643608 ryd estimated scf accuracy < 0.00000016 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2948.36 secs total energy = -393.60643609 ryd estimated scf accuracy < 0.00000006 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.36E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2950.24 secs total energy = -393.60643611 ryd estimated scf accuracy < 0.00000005 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.53E-11, avg # of iterations = 3.8 total cpu time spent up to now is 2951.85 secs total energy = -393.60643610 ryd estimated scf accuracy < 0.00000003 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.05E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2953.33 secs total energy = -393.60643610 ryd estimated scf accuracy < 5.1E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.30E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2954.83 secs total energy = -393.60643610 ryd estimated scf accuracy < 1.1E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.11E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2956.21 secs total energy = -393.60643610 ryd estimated scf accuracy < 4.1E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.23E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2957.87 secs total energy = -393.60643610 ryd estimated scf accuracy < 1.4E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.46E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2959.68 secs End of self-consistent calculation ! total energy = -393.60643610 ryd estimated scf accuracy < 6.5E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00024148 0.00123425 -0.00028013 atom 2 type 1 force = -0.00084087 -0.00077325 -0.00001499 atom 3 type 1 force = -0.00060476 0.00142134 0.00002117 atom 4 type 1 force = 0.00080542 -0.00076582 -0.00056617 atom 5 type 3 force = 0.00075186 -0.00046604 0.00018669 atom 6 type 3 force = -0.00064957 0.00111589 -0.00004214 atom 7 type 3 force = -0.00068815 -0.00076474 -0.00002505 atom 8 type 3 force = 0.00073430 0.00058881 -0.00011663 atom 9 type 4 force = 0.00011611 0.00045915 0.00018007 atom 10 type 4 force = 0.00034783 -0.00070721 0.00012968 atom 11 type 4 force = -0.00001673 -0.00045829 0.00025539 atom 12 type 4 force = -0.00022892 0.00037346 0.00034552 atom 13 type 4 force = 0.00002364 0.00044644 -0.00035664 atom 14 type 4 force = -0.00023890 -0.00091476 0.00000256 atom 15 type 4 force = 0.00001322 -0.00038047 -0.00023905 atom 16 type 4 force = 0.00021724 0.00099901 -0.00001284 atom 17 type 2 force = 0.00016630 0.00009826 -0.00014070 atom 18 type 2 force = 0.00025038 0.00009961 0.00028178 atom 19 type 2 force = -0.00003633 0.00015156 -0.00005427 atom 20 type 2 force = -0.00025790 -0.00012910 -0.00040138 atom 21 type 2 force = 0.00002595 -0.00021839 0.00006595 atom 22 type 2 force = 0.00011285 -0.00075397 0.00020580 atom 23 type 2 force = -0.00017579 0.00019431 -0.00004928 atom 24 type 2 force = -0.00008548 0.00015045 -0.00010981 atom 25 type 2 force = -0.00016419 0.00029962 0.00021676 atom 26 type 2 force = 0.00035532 -0.00020395 0.00061970 atom 27 type 2 force = -0.00010707 -0.00021428 0.00004501 atom 28 type 2 force = -0.00006724 -0.00088189 -0.00014698 Total force = 0.004260 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.34 0.00000704 0.00000096 -0.00000059 1.04 0.14 -0.09 0.00000096 0.00001619 -0.00000019 0.14 2.38 -0.03 -0.00000059 -0.00000019 0.00000401 -0.09 -0.03 0.59 Entering Dynamics; it = 90 time = 0.12923 pico-seconds new lattice vectors (alat unit) : 1.038489107 0.000005418 0.000038889 0.000006519 1.282344562 -0.000005007 0.000063910 -0.000006839 1.717128476 new unit-cell volume = 2148.6035 (a.u.)^3 new positions in cryst coord C 0.640862298 0.451375295 0.625024625 C 0.859291927 0.549087687 0.124881373 C 0.359058748 0.951182569 0.875048924 C 0.140763048 0.049368531 0.375207453 N 0.863188585 0.584238279 0.625269615 N 0.636904385 0.416168566 0.125245357 N 0.136745972 0.084193687 0.874803657 N 0.363064745 0.916268093 0.374792948 O 0.010386977 0.571656516 0.518090650 O 0.887227985 0.703950862 0.730825312 O 0.489821039 0.428385739 0.017998243 O 0.612691118 0.296784570 0.231064444 O 0.989547752 0.071661311 0.981988484 O 0.112798826 0.203982719 0.769281854 O 0.510207310 0.928438500 0.482012462 O 0.387059023 0.796741607 0.269111601 H 0.583925694 0.427628828 0.741374821 H 0.496034127 0.532694919 0.563166406 H 0.687761189 0.311949993 0.566957005 H 0.916386555 0.572769356 0.241197707 H 0.004078043 0.467646870 0.062891292 H 0.812341944 0.688654672 0.066913949 H 0.416123264 0.927594148 0.758698355 H 0.503846073 0.032523371 0.937024707 H 0.312002155 0.811560805 0.932972412 H 0.083470311 0.072993853 0.258898536 H 0.996036563 0.968014162 0.437290129 H 0.187854633 0.188953896 0.433085991 new positions in cart coord (alat unit) C 0.665571403 0.578817853 1.073270244 C 0.892376866 0.704123411 0.214468029 C 0.372940724 1.219739756 1.502580627 C 0.146205193 0.063305663 0.644284628 N 0.896455713 0.749195181 1.073698905 N 0.661428983 0.533674092 0.215085054 N 0.142065660 0.107960074 1.502155167 N 0.377068709 1.174970811 0.643577176 O 0.010823600 0.733057138 0.889625751 O 0.921427893 0.902707369 1.254951934 O 0.508677756 0.549340654 0.030922199 O 0.636289754 0.380581819 0.396789678 O 1.027697787 0.091893138 1.686238513 O 0.117190846 0.261571481 1.320959143 O 0.529881592 1.190577529 0.827692517 O 0.401978972 1.021697523 0.462110257 H 0.606450641 0.548365596 1.273056384 H 0.515165502 0.683097269 0.967045697 H 0.714270770 0.400027226 0.973563202 H 0.951676604 0.734490984 0.414200220 H 0.004242071 0.599684013 0.107990245 H 0.843617025 0.883096518 0.114927990 H 0.432194012 1.189492377 1.302794088 H 0.523298755 0.041702490 1.609011239 H 0.324075756 1.040695895 1.602041565 H 0.086700031 0.093601953 0.444564929 H 1.034407378 1.241330103 0.750917221 H 0.195113900 0.242302057 0.743670647 Ekin = 0.00066985 Ryd T = 12.9 K Etot = -393.60576625 second order charge density extrapolation NEW K-POINTS 0.2407279 0.1949547 0.1455837 0.5000000 0.2407388 0.1949536 -0.1456001 0.5000000 0.2407299 -0.1949561 0.1455822 0.5000000 0.2407408 -0.1949572 -0.1456016 0.5000000 extrapolated charge 96.07557, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2965.12 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.89E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2967.49 secs total energy = -393.60621532 ryd estimated scf accuracy < 0.00018409 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.92E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2969.83 secs total energy = -393.60644677 ryd estimated scf accuracy < 0.00056575 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.92E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2971.48 secs total energy = -393.60647779 ryd estimated scf accuracy < 0.00006963 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.25E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2972.70 secs total energy = -393.60646773 ryd estimated scf accuracy < 0.00002742 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2974.53 secs total energy = -393.60647357 ryd estimated scf accuracy < 0.00000064 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.67E-10, avg # of iterations = 2.2 total cpu time spent up to now is 2976.33 secs total energy = -393.60647368 ryd estimated scf accuracy < 0.00000011 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 3.2 total cpu time spent up to now is 2978.27 secs total energy = -393.60647367 ryd estimated scf accuracy < 0.00000010 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2980.11 secs total energy = -393.60647369 ryd estimated scf accuracy < 0.00000004 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.09E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2981.82 secs total energy = -393.60647369 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.04E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2983.30 secs total energy = -393.60647369 ryd estimated scf accuracy < 9.6E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.97E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2985.02 secs total energy = -393.60647369 ryd estimated scf accuracy < 6.0E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.21E-13, avg # of iterations = 2.2 total cpu time spent up to now is 2986.52 secs total energy = -393.60647369 ryd estimated scf accuracy < 1.5E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.58E-13, avg # of iterations = 2.0 total cpu time spent up to now is 2988.09 secs total energy = -393.60647369 ryd estimated scf accuracy < 2.5E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.66E-14, avg # of iterations = 3.0 total cpu time spent up to now is 2989.93 secs End of self-consistent calculation ! total energy = -393.60647369 ryd estimated scf accuracy < 2.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00064949 0.00111558 0.00036916 atom 2 type 1 force = -0.00040825 -0.00140786 -0.00017353 atom 3 type 1 force = -0.00076475 0.00099753 0.00002488 atom 4 type 1 force = 0.00043553 -0.00155580 -0.00024270 atom 5 type 3 force = 0.00074745 -0.00039756 0.00016352 atom 6 type 3 force = -0.00086043 0.00016026 0.00097053 atom 7 type 3 force = -0.00062964 -0.00055529 -0.00015601 atom 8 type 3 force = 0.00058843 0.00070493 -0.00014695 atom 9 type 4 force = 0.00009079 0.00046057 0.00026233 atom 10 type 4 force = 0.00026945 -0.00078898 0.00004293 atom 11 type 4 force = 0.00006844 -0.00046764 0.00041381 atom 12 type 4 force = 0.00001227 0.00142377 -0.00087974 atom 13 type 4 force = -0.00003254 0.00041256 -0.00033069 atom 14 type 4 force = -0.00023808 -0.00098339 0.00007216 atom 15 type 4 force = 0.00000627 -0.00034981 -0.00022555 atom 16 type 4 force = 0.00021561 0.00093265 -0.00005988 atom 17 type 2 force = 0.00020686 0.00010371 -0.00026825 atom 18 type 2 force = -0.00031652 0.00055257 -0.00008945 atom 19 type 2 force = 0.00010461 -0.00018089 -0.00017869 atom 20 type 2 force = -0.00020617 -0.00015026 -0.00018392 atom 21 type 2 force = -0.00035583 0.00003938 0.00031743 atom 22 type 2 force = -0.00003658 -0.00043568 -0.00004943 atom 23 type 2 force = -0.00025030 0.00013489 0.00031071 atom 24 type 2 force = -0.00005773 0.00011099 -0.00010159 atom 25 type 2 force = 0.00008976 0.00070811 -0.00012709 atom 26 type 2 force = 0.00031543 -0.00020929 0.00039634 atom 27 type 2 force = 0.00025004 0.00000961 -0.00024376 atom 28 type 2 force = 0.00010640 -0.00038464 0.00011344 Total force = 0.004617 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.22 0.00000664 0.00000029 0.00000049 0.98 0.04 0.07 0.00000029 0.00001578 0.00000092 0.04 2.32 0.13 0.00000049 0.00000092 0.00000254 0.07 0.13 0.37 Entering Dynamics; it = 91 time = 0.13068 pico-seconds new lattice vectors (alat unit) : 1.038547263 0.000008323 0.000039642 0.000010014 1.283053983 -0.000004890 0.000065148 -0.000006679 1.717449158 new unit-cell volume = 2150.3141 (a.u.)^3 new positions in cryst coord C 0.640911611 0.451442134 0.625041979 C 0.859274486 0.549036795 0.124876605 C 0.359003472 0.951239665 0.875050009 C 0.140776985 0.049326000 0.375202873 N 0.863243861 0.584214800 0.625276889 N 0.636880335 0.416171045 0.125262314 N 0.136698516 0.084160353 0.874796441 N 0.363096131 0.916298639 0.374788167 O 0.010390252 0.571670006 0.518096467 O 0.887290543 0.703807188 0.730831056 O 0.489823439 0.428373018 0.018006785 O 0.612691630 0.296808449 0.231052891 O 0.989546357 0.071674914 0.981980303 O 0.112762289 0.203863290 0.769288615 O 0.510207800 0.928416408 0.482001722 O 0.387095429 0.796865757 0.269105450 H 0.583989422 0.427654407 0.741324134 H 0.496009776 0.532722351 0.563160182 H 0.687768494 0.311938490 0.566950604 H 0.916308929 0.572722870 0.241157554 H 0.004045446 0.467652638 0.062908010 H 0.812322494 0.688495254 0.066897478 H 0.416069610 0.927616098 0.758741258 H 0.503794226 0.032603506 0.936969237 H 0.312031314 0.811725626 0.932947524 H 0.083536586 0.072957874 0.258947182 H 0.996054341 0.968017453 0.437280221 H 0.187917393 0.188786093 0.433127219 new positions in cart coord (alat unit) C 0.665662241 0.579225787 1.073501020 C 0.892410799 0.704450164 0.214500599 C 0.372908607 1.220488984 1.502863481 C 0.146228490 0.063286586 0.644397198 N 0.896566135 0.749582135 1.073912630 N 0.661442657 0.533974380 0.215154868 N 0.142025703 0.107977571 1.502423418 N 0.377126086 1.175661137 0.643689535 O 0.010830246 0.733480104 0.889801956 O 0.921547825 0.903025119 1.255196914 O 0.508710255 0.549629663 0.030943061 O 0.636327240 0.380824818 0.396844430 O 1.027755353 0.091964461 1.686540121 O 0.117161125 0.261563406 1.321217558 O 0.529915613 1.191209397 0.827829137 O 0.402042410 1.022423207 0.462186377 H 0.606553194 0.548703599 1.273207569 H 0.515171619 0.683511901 0.967216039 H 0.714320147 0.400235860 0.973734577 H 0.951651577 0.734840374 0.414209362 H 0.004210169 0.600023193 0.108039183 H 0.843646556 0.883382891 0.114921853 H 0.432166674 1.190179924 1.303111492 H 0.523275483 0.041829992 1.609216839 H 0.324128175 1.041484163 1.602298340 H 0.086774293 0.093607856 0.444731575 H 1.034487691 1.242024018 0.751041300 H 0.195191202 0.242221419 0.743880504 Ekin = 0.00067403 Ryd T = 12.7 K Etot = -393.60579966 second order charge density extrapolation NEW K-POINTS 0.2407138 0.1948463 0.1455563 0.5000000 0.2407249 0.1948452 -0.1455731 0.5000000 0.2407169 -0.1948489 0.1455548 0.5000000 0.2407280 -0.1948500 -0.1455746 0.5000000 extrapolated charge 96.07731, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2995.42 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.90E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2997.78 secs total energy = -393.60624204 ryd estimated scf accuracy < 0.00018682 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3000.14 secs total energy = -393.60648400 ryd estimated scf accuracy < 0.00058715 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3001.79 secs total energy = -393.60651441 ryd estimated scf accuracy < 0.00007479 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.79E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3003.01 secs total energy = -393.60650406 ryd estimated scf accuracy < 0.00002916 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.04E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3004.83 secs total energy = -393.60650993 ryd estimated scf accuracy < 0.00000084 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.72E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3006.56 secs total energy = -393.60651002 ryd estimated scf accuracy < 0.00000017 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.80E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3008.43 secs total energy = -393.60651003 ryd estimated scf accuracy < 0.00000009 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.27E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3010.33 secs total energy = -393.60651005 ryd estimated scf accuracy < 0.00000005 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.05E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3011.98 secs total energy = -393.60651004 ryd estimated scf accuracy < 0.00000003 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.80E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3013.54 secs total energy = -393.60651004 ryd estimated scf accuracy < 2.8E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.96E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3015.26 secs total energy = -393.60651005 ryd estimated scf accuracy < 4.6E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.78E-13, avg # of iterations = 2.0 total cpu time spent up to now is 3016.74 secs total energy = -393.60651005 ryd estimated scf accuracy < 1.3E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.31E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3018.42 secs total energy = -393.60651005 ryd estimated scf accuracy < 4.3E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.51E-14, avg # of iterations = 3.2 total cpu time spent up to now is 3020.27 secs End of self-consistent calculation ! total energy = -393.60651005 ryd estimated scf accuracy < 7.5E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00057395 0.00030097 -0.00093112 atom 2 type 1 force = -0.00067877 -0.00153779 -0.00019835 atom 3 type 1 force = -0.00055897 0.00135127 -0.00005246 atom 4 type 1 force = 0.00068768 -0.00164321 0.00028756 atom 5 type 3 force = 0.00057164 -0.00063006 0.00000704 atom 6 type 3 force = -0.00090559 -0.00001257 0.00078451 atom 7 type 3 force = -0.00055678 -0.00059337 -0.00007368 atom 8 type 3 force = 0.00049494 0.00060324 -0.00018981 atom 9 type 4 force = 0.00013361 0.00046350 0.00024413 atom 10 type 4 force = 0.00028740 -0.00059787 0.00023004 atom 11 type 4 force = 0.00021275 -0.00048878 0.00071279 atom 12 type 4 force = 0.00003747 0.00170729 -0.00111740 atom 13 type 4 force = -0.00008066 0.00037525 -0.00031085 atom 14 type 4 force = -0.00025041 -0.00089243 -0.00004918 atom 15 type 4 force = -0.00001503 -0.00029445 -0.00024298 atom 16 type 4 force = 0.00019393 0.00096294 -0.00003096 atom 17 type 2 force = 0.00009651 0.00012758 0.00018806 atom 18 type 2 force = 0.00014126 0.00028617 0.00021280 atom 19 type 2 force = -0.00010523 0.00091498 0.00034081 atom 20 type 2 force = -0.00008960 -0.00009334 0.00003452 atom 21 type 2 force = -0.00026269 -0.00006736 0.00027650 atom 22 type 2 force = -0.00008680 -0.00034145 -0.00007222 atom 23 type 2 force = -0.00023416 0.00015758 0.00013052 atom 24 type 2 force = -0.00011221 0.00003756 -0.00009816 atom 25 type 2 force = -0.00002986 0.00038252 0.00014832 atom 26 type 2 force = 0.00019222 -0.00012033 0.00002553 atom 27 type 2 force = 0.00029131 0.00000277 -0.00029665 atom 28 type 2 force = 0.00005209 -0.00036060 0.00004068 Total force = 0.004806 Total SCF correction = 0.000007 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.17 0.00000596 0.00000053 0.00000026 0.88 0.08 0.04 0.00000053 0.00001490 0.00000065 0.08 2.19 0.10 0.00000026 0.00000065 0.00000297 0.04 0.10 0.44 Entering Dynamics; it = 92 time = 0.13213 pico-seconds new lattice vectors (alat unit) : 1.038612285 0.000011735 0.000039846 0.000014119 1.283777338 -0.000004424 0.000065483 -0.000006043 1.717771903 new unit-cell volume = 2152.0654 (a.u.)^3 new positions in cryst coord C 0.640926933 0.451447548 0.625025746 C 0.859242562 0.548979113 0.124871018 C 0.358966245 0.951312976 0.875047812 C 0.140802616 0.049277219 0.375209709 N 0.863287201 0.584175975 0.625277073 N 0.636846329 0.416170495 0.125279941 N 0.136651311 0.084119942 0.874792744 N 0.363130249 0.916331987 0.374780209 O 0.010395933 0.571685737 0.518102673 O 0.887368291 0.703683216 0.730868831 O 0.489829719 0.428361663 0.018019383 O 0.612692522 0.296840572 0.231037121 O 0.989542281 0.071689923 0.981970952 O 0.112718929 0.203741771 0.769283304 O 0.510206403 0.928394981 0.481988299 O 0.387128496 0.796995386 0.269102323 H 0.583992293 0.427659672 0.741334051 H 0.496033811 0.532746183 0.563178318 H 0.687758994 0.311995898 0.566967647 H 0.916251453 0.572673908 0.241173625 H 0.003993295 0.467640095 0.062941745 H 0.812265184 0.688317784 0.066868863 H 0.415983158 0.927663529 0.758768672 H 0.503694903 0.032628401 0.936917366 H 0.312013695 0.811882725 0.932997312 H 0.083630076 0.072910876 0.258951147 H 0.996099250 0.968017694 0.437252470 H 0.187953127 0.188582516 0.433143698 new positions in cart coord (alat unit) C 0.665721888 0.579561875 1.073675206 C 0.892435809 0.704776272 0.214531734 C 0.372897485 1.221272965 1.503142640 C 0.146264593 0.063260362 0.644530088 N 0.896669886 0.749958229 1.074115201 N 0.661450501 0.534276967 0.215225898 N 0.141986202 0.107987593 1.502699469 N 0.377189017 1.176368235 0.643797328 O 0.010839343 0.733914185 0.889980100 O 0.921689402 0.903378562 1.255498188 O 0.508750392 0.549926634 0.030970812 O 0.636369300 0.381082993 0.396892175 O 1.027816083 0.092039576 1.686841223 O 0.117124516 0.261555742 1.321456835 O 0.529951308 1.191855511 0.827962179 O 0.402105286 1.023167532 0.462268310 H 0.606596152 0.549022168 1.273464181 H 0.515231210 0.683929894 0.967429299 H 0.714356472 0.400537908 0.973947118 H 0.951653894 0.735195079 0.414315252 H 0.004158209 0.600345423 0.108117651 H 0.843642696 0.883655900 0.114894775 H 0.432108002 1.190913712 1.303403977 H 0.523205527 0.041887851 1.609430252 H 0.324133815 1.042274667 1.602685409 H 0.086877211 0.093600747 0.444822014 H 1.034603218 1.242728225 0.751135415 H 0.195241453 0.242097548 0.744048729 Ekin = 0.00067640 Ryd T = 12.6 K Etot = -393.60583364 second order charge density extrapolation NEW K-POINTS 0.2406980 0.1947357 0.1455289 0.5000000 0.2407092 0.1947347 -0.1455459 0.5000000 0.2407024 -0.1947400 0.1455275 0.5000000 0.2407136 -0.1947410 -0.1455472 0.5000000 extrapolated charge 96.07899, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3025.71 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3028.07 secs total energy = -393.60626993 ryd estimated scf accuracy < 0.00018960 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3030.41 secs total energy = -393.60652060 ryd estimated scf accuracy < 0.00060406 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3032.06 secs total energy = -393.60655413 ryd estimated scf accuracy < 0.00007842 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.17E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3033.29 secs total energy = -393.60654317 ryd estimated scf accuracy < 0.00003714 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.87E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3034.83 secs total energy = -393.60654572 ryd estimated scf accuracy < 0.00000490 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.10E-09, avg # of iterations = 2.5 total cpu time spent up to now is 3036.46 secs total energy = -393.60654588 ryd estimated scf accuracy < 0.00000078 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.17E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3038.38 secs total energy = -393.60654616 ryd estimated scf accuracy < 0.00000004 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.94E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3040.41 secs total energy = -393.60654614 ryd estimated scf accuracy < 0.00000009 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.94E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3042.19 secs total energy = -393.60654614 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.86E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3043.68 secs total energy = -393.60654614 ryd estimated scf accuracy < 3.9E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.10E-12, avg # of iterations = 2.2 total cpu time spent up to now is 3045.16 secs total energy = -393.60654614 ryd estimated scf accuracy < 1.2E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.28E-12, avg # of iterations = 2.2 total cpu time spent up to now is 3046.52 secs total energy = -393.60654614 ryd estimated scf accuracy < 6.5E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.81E-13, avg # of iterations = 2.0 total cpu time spent up to now is 3047.87 secs total energy = -393.60654614 ryd estimated scf accuracy < 2.4E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.48E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3049.68 secs total energy = -393.60654614 ryd estimated scf accuracy < 2.4E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.48E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3051.66 secs total energy = -393.60654614 ryd estimated scf accuracy < 1.3E-11 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.38E-14, avg # of iterations = 3.2 total cpu time spent up to now is 3053.29 secs End of self-consistent calculation ! total energy = -393.60654614 ryd estimated scf accuracy < 9.2E-13 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00049137 0.00048342 -0.00035026 atom 2 type 1 force = -0.00080537 -0.00152887 0.00041599 atom 3 type 1 force = -0.00098875 0.00086263 0.00002816 atom 4 type 1 force = 0.00079854 -0.00189146 -0.00013915 atom 5 type 3 force = 0.00055283 -0.00036197 0.00050439 atom 6 type 3 force = -0.00080970 -0.00007962 0.00059626 atom 7 type 3 force = -0.00049974 -0.00035886 -0.00020550 atom 8 type 3 force = 0.00040718 0.00053344 -0.00011581 atom 9 type 4 force = 0.00008065 0.00046408 0.00031299 atom 10 type 4 force = 0.00008122 -0.00112231 -0.00038684 atom 11 type 4 force = 0.00023210 -0.00051445 0.00089144 atom 12 type 4 force = 0.00000961 0.00183918 -0.00120188 atom 13 type 4 force = -0.00011568 0.00032636 -0.00029483 atom 14 type 4 force = -0.00023762 -0.00099486 0.00004283 atom 15 type 4 force = 0.00001753 -0.00023694 -0.00022617 atom 16 type 4 force = 0.00018967 0.00092361 -0.00009635 atom 17 type 2 force = 0.00026135 0.00022998 -0.00033102 atom 18 type 2 force = 0.00023366 0.00016916 0.00024976 atom 19 type 2 force = -0.00007484 0.00099941 0.00029777 atom 20 type 2 force = -0.00018190 -0.00010518 -0.00040621 atom 21 type 2 force = -0.00011839 -0.00018712 0.00018726 atom 22 type 2 force = -0.00008766 -0.00025676 -0.00006176 atom 23 type 2 force = -0.00018701 0.00011449 0.00002092 atom 24 type 2 force = 0.00023096 0.00029116 0.00012034 atom 25 type 2 force = 0.00004856 0.00057591 -0.00001847 atom 26 type 2 force = 0.00018484 -0.00009684 0.00019966 atom 27 type 2 force = 0.00016342 -0.00011376 -0.00023426 atom 28 type 2 force = 0.00012317 0.00003618 0.00020071 Total force = 0.004985 Total SCF correction = 0.000002 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.05 0.00000582 0.00000033 0.00000023 0.86 0.05 0.03 0.00000033 0.00001445 0.00000090 0.05 2.13 0.13 0.00000023 0.00000090 0.00000121 0.03 0.13 0.18 Entering Dynamics; it = 93 time = 0.13358 pico-seconds new lattice vectors (alat unit) : 1.038684018 0.000015464 0.000040232 0.000018606 1.284514211 -0.000003315 0.000066117 -0.000004527 1.718095497 new unit-cell volume = 2153.8551 (a.u.)^3 new positions in cryst coord C 0.640947551 0.451464226 0.625017316 C 0.859202512 0.548918267 0.124883995 C 0.358891574 0.951363961 0.875049164 C 0.140834222 0.049216944 0.375206031 N 0.863323994 0.584157134 0.625297756 N 0.636804853 0.416167130 0.125298290 N 0.136596795 0.084089142 0.874779080 N 0.363166136 0.916369622 0.374774100 O 0.010399578 0.571702844 0.518111392 O 0.887377308 0.703580428 0.730841115 O 0.489836801 0.428349041 0.018035876 O 0.612692759 0.296881705 0.231016971 O 0.989535295 0.071705580 0.981960280 O 0.112680554 0.203614808 0.769287622 O 0.510208415 0.928373941 0.481973031 O 0.387163217 0.797128270 0.269091599 H 0.584012164 0.427673256 0.741315817 H 0.496086554 0.532774611 0.563211790 H 0.687746860 0.312133124 0.566997570 H 0.916230024 0.572664486 0.241142390 H 0.003956453 0.467588510 0.062978301 H 0.812182975 0.688125973 0.066834024 H 0.415872952 0.927717595 0.758775056 H 0.503711541 0.032643029 0.936922999 H 0.312035315 0.812079712 0.932990923 H 0.083700273 0.072881585 0.258998785 H 0.996144775 0.967989384 0.437211862 H 0.187964174 0.188590228 0.433155009 new positions in cart coord (alat unit) C 0.665791702 0.579919296 1.073863726 C 0.892458388 0.705106036 0.214595378 C 0.372850499 1.222042116 1.503429313 C 0.146307979 0.063220343 0.644645296 N 0.896773047 0.750368660 1.074354055 N 0.661455050 0.534581873 0.215298668 N 0.141940311 0.108011850 1.502959215 N 0.377256691 1.177093721 0.643909267 O 0.010846769 0.734358243 0.890163372 O 0.921766039 0.903769471 1.255688197 O 0.508794819 0.550227924 0.031005644 O 0.636414974 0.381357198 0.396932883 O 1.027880754 0.092117693 1.687141109 O 0.117094142 0.261544374 1.321713458 O 0.529994466 1.192515228 0.828093144 O 0.402172869 1.023927359 0.462337999 H 0.606661072 0.549358050 1.273673446 H 0.515324326 0.684361681 0.967669833 H 0.714394968 0.400947502 0.974182606 H 0.951700081 0.735608747 0.414340618 H 0.004122369 0.600623862 0.108201344 H 0.843618698 0.883919848 0.114857630 H 0.432028018 1.191669431 1.303661663 H 0.523259681 0.041933982 1.609743343 H 0.324182892 1.043128532 1.602977366 H 0.086956616 0.093617554 0.444987772 H 1.034726575 1.243409545 0.751208600 H 0.195267532 0.242247774 0.744208608 Ekin = 0.00069888 Ryd T = 12.5 K Etot = -393.60584726 second order charge density extrapolation NEW K-POINTS 0.2406806 0.1946230 0.1455012 0.5000000 0.2406919 0.1946222 -0.1455187 0.5000000 0.2406864 -0.1946292 0.1455002 0.5000000 0.2406977 -0.1946300 -0.1455197 0.5000000 extrapolated charge 96.08052, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3058.73 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.99E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3061.09 secs total energy = -393.60629656 ryd estimated scf accuracy < 0.00019599 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3063.43 secs total energy = -393.60655636 ryd estimated scf accuracy < 0.00062678 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3065.08 secs total energy = -393.60658723 ryd estimated scf accuracy < 0.00008180 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.52E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3066.30 secs total energy = -393.60657666 ryd estimated scf accuracy < 0.00003127 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.26E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3068.13 secs total energy = -393.60658256 ryd estimated scf accuracy < 0.00000116 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3069.70 secs total energy = -393.60658256 ryd estimated scf accuracy < 0.00000035 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.62E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3071.41 secs total energy = -393.60658260 ryd estimated scf accuracy < 0.00000005 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.52E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3073.73 secs total energy = -393.60658262 ryd estimated scf accuracy < 0.00000007 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.52E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3075.20 secs total energy = -393.60658260 ryd estimated scf accuracy < 0.00000005 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.05E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3076.80 secs total energy = -393.60658261 ryd estimated scf accuracy < 2.0E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.11E-12, avg # of iterations = 4.0 total cpu time spent up to now is 3078.68 secs total energy = -393.60658261 ryd estimated scf accuracy < 7.9E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.19E-13, avg # of iterations = 2.5 total cpu time spent up to now is 3080.07 secs total energy = -393.60658261 ryd estimated scf accuracy < 3.2E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.29E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3081.77 secs total energy = -393.60658261 ryd estimated scf accuracy < 5.1E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.33E-14, avg # of iterations = 3.0 total cpu time spent up to now is 3083.60 secs End of self-consistent calculation ! total energy = -393.60658261 ryd estimated scf accuracy < 3.3E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00049854 0.00099446 0.00014036 atom 2 type 1 force = -0.00085063 -0.00164524 0.00015039 atom 3 type 1 force = -0.00033284 0.00154967 -0.00011411 atom 4 type 1 force = 0.00119545 -0.00084565 0.00059393 atom 5 type 3 force = 0.00044389 -0.00079826 -0.00015064 atom 6 type 3 force = -0.00059439 -0.00001336 0.00047022 atom 7 type 3 force = -0.00037260 -0.00045325 0.00010291 atom 8 type 3 force = 0.00037727 0.00045810 -0.00018714 atom 9 type 4 force = -0.00002287 0.00043241 0.00048507 atom 10 type 4 force = 0.00012891 -0.00081383 0.00005422 atom 11 type 4 force = 0.00020108 -0.00052001 0.00097187 atom 12 type 4 force = -0.00006409 0.00180716 -0.00112908 atom 13 type 4 force = -0.00016780 0.00030160 -0.00030514 atom 14 type 4 force = -0.00027027 -0.00082812 -0.00017358 atom 15 type 4 force = 0.00003125 -0.00018787 -0.00020294 atom 16 type 4 force = 0.00016007 0.00096650 -0.00004374 atom 17 type 2 force = 0.00030521 0.00026323 -0.00045937 atom 18 type 2 force = 0.00020073 0.00015052 0.00020773 atom 19 type 2 force = 0.00006898 0.00062928 0.00002408 atom 20 type 2 force = -0.00019885 -0.00009509 -0.00027809 atom 21 type 2 force = -0.00021714 -0.00011943 0.00025194 atom 22 type 2 force = -0.00003883 -0.00024172 -0.00002328 atom 23 type 2 force = -0.00017456 0.00012052 0.00015445 atom 24 type 2 force = -0.00022419 0.00007618 -0.00022271 atom 25 type 2 force = -0.00016457 0.00005210 0.00025198 atom 26 type 2 force = 0.00009328 -0.00009784 -0.00013911 atom 27 type 2 force = 0.00011007 -0.00012995 -0.00015415 atom 28 type 2 force = -0.00012109 -0.00101212 -0.00027610 Total force = 0.004849 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.02 0.00000509 -0.00000012 -0.00000003 0.75 -0.02 0.00 -0.00000012 0.00001420 0.00000034 -0.02 2.09 0.05 -0.00000003 0.00000034 0.00000141 0.00 0.05 0.21 Entering Dynamics; it = 94 time = 0.13504 pico-seconds new lattice vectors (alat unit) : 1.038761626 0.000014511 0.000040184 0.000017459 1.285264371 -0.000001961 0.000066038 -0.000002678 1.718420080 new unit-cell volume = 2155.6811 (a.u.)^3 new positions in cryst coord C 0.640962730 0.451489184 0.625020310 C 0.859155768 0.548845578 0.124888740 C 0.358873771 0.951434900 0.875045156 C 0.140890866 0.049186405 0.375223496 N 0.863342120 0.584130277 0.625293499 N 0.636760406 0.416166425 0.125319532 N 0.136557176 0.084050387 0.874786039 N 0.363204839 0.916406996 0.374762442 O 0.010398460 0.571718067 0.518124388 O 0.887398005 0.703478434 0.730846923 O 0.489843762 0.428334493 0.018056336 O 0.612690456 0.296932143 0.230993349 O 0.989524368 0.071721175 0.981948354 O 0.112629929 0.203493707 0.769267722 O 0.510212754 0.928353520 0.481956197 O 0.387192375 0.797267013 0.269086894 H 0.584061096 0.427707277 0.741270703 H 0.496157751 0.532817732 0.563256220 H 0.687774934 0.312317630 0.567000301 H 0.916178580 0.572644859 0.241100402 H 0.003881132 0.467556828 0.063030610 H 0.812139892 0.687907275 0.066818601 H 0.415783763 0.927767265 0.758824196 H 0.503693437 0.032643193 0.936913183 H 0.312008110 0.812078633 0.933015560 H 0.083703952 0.072877219 0.258990837 H 0.996196674 0.967938975 0.437168033 H 0.187952484 0.188524075 0.433139668 new positions in cart coord (alat unit) C 0.665856645 0.580290589 1.074072323 C 0.892475872 0.705423799 0.214644766 C 0.372858699 1.222848242 1.503707723 C 0.146377662 0.063218573 0.644797154 N 0.896858155 0.750772686 1.074550451 N 0.661457817 0.534892783 0.215376371 N 0.141909591 0.108026607 1.503255218 N 0.377323998 1.177829528 0.644012103 O 0.010845718 0.734807624 0.890354649 O 0.921855540 0.904166687 1.255936307 O 0.508839573 0.550530122 0.031047215 O 0.636459772 0.381644576 0.396967647 O 1.027946039 0.092192400 1.687439391 O 0.117050001 0.261542786 1.321929227 O 0.530037466 1.193185816 0.828221888 O 0.402232271 1.024703784 0.462418318 H 0.606756673 0.549723415 1.273837091 H 0.515436131 0.684817338 0.967929692 H 0.714477104 0.401419183 0.974371727 H 0.951717070 0.736012683 0.414347464 H 0.004043896 0.600934020 0.108312304 H 0.843636178 0.884154317 0.114853712 H 0.431966527 1.192430211 1.303993625 H 0.523279855 0.041959933 1.610030604 H 0.324177845 1.043737762 1.603323618 H 0.086966829 0.093667014 0.445058275 H 1.034856646 1.244070763 0.751276460 H 0.195269723 0.242304844 0.744323087 Ekin = 0.00071167 Ryd T = 12.4 K Etot = -393.60587094 second order charge density extrapolation NEW K-POINTS 0.2406628 0.1945095 0.1454735 0.5000000 0.2406741 0.1945090 -0.1454914 0.5000000 0.2406683 -0.1945156 0.1454729 0.5000000 0.2406795 -0.1945160 -0.1454920 0.5000000 extrapolated charge 96.08190, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3089.02 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.11E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3091.39 secs total energy = -393.60631958 ryd estimated scf accuracy < 0.00020596 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.15E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3093.73 secs total energy = -393.60658974 ryd estimated scf accuracy < 0.00065445 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.15E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3095.38 secs total energy = -393.60662508 ryd estimated scf accuracy < 0.00008437 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.79E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3096.60 secs total energy = -393.60661233 ryd estimated scf accuracy < 0.00003713 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.87E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3098.39 secs total energy = -393.60661749 ryd estimated scf accuracy < 0.00000217 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.26E-09, avg # of iterations = 4.0 total cpu time spent up to now is 3100.41 secs total energy = -393.60661788 ryd estimated scf accuracy < 0.00000018 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3102.20 secs total energy = -393.60661790 ryd estimated scf accuracy < 0.00000004 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.68E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3104.41 secs total energy = -393.60661791 ryd estimated scf accuracy < 0.00000006 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.68E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3105.90 secs total energy = -393.60661790 ryd estimated scf accuracy < 0.00000003 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.74E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3107.48 secs total energy = -393.60661790 ryd estimated scf accuracy < 1.8E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.89E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3109.04 secs total energy = -393.60661790 ryd estimated scf accuracy < 8.2E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.50E-13, avg # of iterations = 2.0 total cpu time spent up to now is 3110.41 secs total energy = -393.60661790 ryd estimated scf accuracy < 3.2E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.31E-13, avg # of iterations = 2.0 total cpu time spent up to now is 3111.90 secs total energy = -393.60661790 ryd estimated scf accuracy < 7.8E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.12E-14, avg # of iterations = 3.5 total cpu time spent up to now is 3113.80 secs total energy = -393.60661790 ryd estimated scf accuracy < 3.0E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.10E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3115.47 secs End of self-consistent calculation ! total energy = -393.60661790 ryd estimated scf accuracy < 6.7E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00071562 0.00156669 0.00005679 atom 2 type 1 force = -0.00104037 -0.00177181 0.00023034 atom 3 type 1 force = -0.00082263 0.00041969 0.00087537 atom 4 type 1 force = 0.00089992 -0.00072871 -0.00010006 atom 5 type 3 force = 0.00046443 -0.00059889 0.00021804 atom 6 type 3 force = -0.00038438 0.00009789 0.00020972 atom 7 type 3 force = -0.00032391 -0.00007154 -0.00034925 atom 8 type 3 force = 0.00035250 0.00058451 -0.00006135 atom 9 type 4 force = -0.00007115 0.00040288 0.00049543 atom 10 type 4 force = 0.00005360 -0.00107393 -0.00025981 atom 11 type 4 force = 0.00012060 -0.00051028 0.00100370 atom 12 type 4 force = -0.00014335 0.00167951 -0.00091484 atom 13 type 4 force = -0.00017442 0.00025632 -0.00027106 atom 14 type 4 force = -0.00017370 -0.00118444 0.00024575 atom 15 type 4 force = 0.00005079 -0.00015014 -0.00019381 atom 16 type 4 force = 0.00012935 0.00087927 -0.00014698 atom 17 type 2 force = 0.00022722 0.00019945 -0.00014158 atom 18 type 2 force = 0.00007597 0.00014521 0.00013391 atom 19 type 2 force = 0.00013481 0.00021232 -0.00019929 atom 20 type 2 force = -0.00017185 -0.00008150 -0.00007997 atom 21 type 2 force = -0.00004527 -0.00026412 0.00012069 atom 22 type 2 force = -0.00010493 0.00002857 -0.00015806 atom 23 type 2 force = -0.00003270 0.00010662 -0.00025000 atom 24 type 2 force = -0.00024076 0.00009578 -0.00022386 atom 25 type 2 force = 0.00012272 0.00120136 -0.00033151 atom 26 type 2 force = 0.00031359 -0.00022330 0.00045450 atom 27 type 2 force = 0.00016528 -0.00003683 -0.00012280 atom 28 type 2 force = -0.00009695 -0.00118057 -0.00024002 Total force = 0.004992 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.94 0.00000488 -0.00000058 -0.00000030 0.72 -0.09 -0.04 -0.00000058 0.00001310 0.00000108 -0.09 1.93 0.16 -0.00000030 0.00000108 0.00000118 -0.04 0.16 0.17 Entering Dynamics; it = 95 time = 0.13649 pico-seconds new lattice vectors (alat unit) : 1.038844866 0.000013964 0.000039949 0.000016801 1.286026796 0.000000172 0.000065652 0.000000235 1.718745492 new unit-cell volume = 2157.5412 (a.u.)^3 new positions in cryst coord C 0.640982841 0.451524770 0.625021188 C 0.859095942 0.548764025 0.124896774 C 0.358844261 0.951445191 0.875064532 C 0.140948461 0.049148833 0.375218972 N 0.863365450 0.584106398 0.625300389 N 0.636711165 0.416176751 0.125335561 N 0.136538660 0.084047804 0.874773563 N 0.363238898 0.916452273 0.374758996 O 0.010394805 0.571734388 0.518139531 O 0.887404172 0.703378508 0.730828218 O 0.489848553 0.428317931 0.018080858 O 0.612683965 0.296992297 0.230968807 O 0.989510659 0.071737193 0.981935541 O 0.112608034 0.203374360 0.769287093 O 0.510220822 0.928334924 0.481937770 O 0.387218765 0.797407321 0.269068631 H 0.584145590 0.427767105 0.741241554 H 0.496202700 0.532889953 0.563305498 H 0.687856840 0.312413705 0.566925860 H 0.916094931 0.572612929 0.241078751 H 0.003866990 0.467475203 0.063056569 H 0.812130658 0.687912797 0.066809852 H 0.415784473 0.927771202 0.758812985 H 0.503653736 0.032656125 0.936891015 H 0.312021072 0.812159582 0.932996262 H 0.083729277 0.072863057 0.259015690 H 0.996288013 0.967924244 0.437127794 H 0.187936839 0.188364271 0.433116031 new positions in cart coord (alat unit) C 0.665930354 0.580682051 1.074278034 C 0.892484828 0.705737266 0.214700181 C 0.372856953 1.223589226 1.504027718 C 0.146449045 0.063208773 0.644911555 N 0.896953631 0.751188682 1.074766815 N 0.661459346 0.535223374 0.215445437 N 0.141901329 0.108089840 1.503518587 N 0.377388865 1.178587340 0.644130003 O 0.010842212 0.735266010 0.890550496 O 0.921935067 0.904576172 1.256143277 O 0.508885038 0.550835181 0.031096036 O 0.636503746 0.381948662 0.397001123 O 1.028013740 0.092270000 1.687736827 O 0.117036200 0.261546630 1.322213256 O 0.530087519 1.193870826 0.828348912 O 0.402291288 1.025492652 0.462476102 H 0.606892499 0.550128290 1.274028989 H 0.515523563 0.685317820 0.968198700 H 0.714619015 0.401782134 0.974428799 H 0.951705964 0.736408419 0.414389711 H 0.004029197 0.601185707 0.108378428 H 0.843693709 0.884685646 0.114861694 H 0.432000971 1.193144610 1.304223166 H 0.523280156 0.042003904 1.610297335 H 0.324216387 1.044463560 1.603595724 H 0.086999959 0.093705073 0.445185406 H 1.035033648 1.244790528 0.751351391 H 0.195268820 0.242244226 0.744423765 Ekin = 0.00073130 Ryd T = 12.3 K Etot = -393.60588661 second order charge density extrapolation NEW K-POINTS 0.2406437 0.1943940 0.1454457 0.5000000 0.2406549 0.1943941 -0.1454641 0.5000000 0.2406489 -0.1944004 0.1454458 0.5000000 0.2406601 -0.1944003 -0.1454641 0.5000000 extrapolated charge 96.08325, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3120.89 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3123.27 secs total energy = -393.60634304 ryd estimated scf accuracy < 0.00021525 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.24E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3125.60 secs total energy = -393.60662369 ryd estimated scf accuracy < 0.00067356 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.24E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3127.26 secs total energy = -393.60665568 ryd estimated scf accuracy < 0.00008651 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.01E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3128.52 secs total energy = -393.60664684 ryd estimated scf accuracy < 0.00002925 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.05E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3130.35 secs total energy = -393.60665292 ryd estimated scf accuracy < 0.00000112 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3131.86 secs total energy = -393.60665281 ryd estimated scf accuracy < 0.00000072 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.50E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3133.30 secs total energy = -393.60665272 ryd estimated scf accuracy < 0.00000025 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3135.30 secs total energy = -393.60665282 ryd estimated scf accuracy < 0.00000009 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.66E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3136.78 secs total energy = -393.60665280 ryd estimated scf accuracy < 0.00000007 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.84E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3138.31 secs total energy = -393.60665280 ryd estimated scf accuracy < 7.1E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.38E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3139.94 secs total energy = -393.60665280 ryd estimated scf accuracy < 2.4E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.50E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3141.60 secs total energy = -393.60665280 ryd estimated scf accuracy < 5.9E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.19E-13, avg # of iterations = 2.0 total cpu time spent up to now is 3143.03 secs total energy = -393.60665280 ryd estimated scf accuracy < 1.2E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.23E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3144.85 secs total energy = -393.60665280 ryd estimated scf accuracy < 1.3E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.37E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3146.91 secs End of self-consistent calculation ! total energy = -393.60665280 ryd estimated scf accuracy < 4.5E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00106600 0.00124029 -0.00051460 atom 2 type 1 force = -0.00097361 -0.00080538 -0.00048099 atom 3 type 1 force = -0.00063325 0.00065676 0.00010013 atom 4 type 1 force = 0.00080244 -0.00099144 -0.00035278 atom 5 type 3 force = 0.00042142 -0.00066574 0.00004790 atom 6 type 3 force = -0.00016486 0.00019420 0.00005747 atom 7 type 3 force = -0.00037485 -0.00066531 0.00029005 atom 8 type 3 force = 0.00037638 0.00039643 -0.00038068 atom 9 type 4 force = -0.00008086 0.00035449 0.00051010 atom 10 type 4 force = 0.00005725 -0.00099370 -0.00011055 atom 11 type 4 force = -0.00005399 -0.00047505 0.00088637 atom 12 type 4 force = -0.00019265 0.00158134 -0.00072215 atom 13 type 4 force = -0.00000164 0.00026792 -0.00044675 atom 14 type 4 force = -0.00014721 -0.00084102 -0.00016904 atom 15 type 4 force = 0.00004900 -0.00010029 -0.00015496 atom 16 type 4 force = 0.00008859 0.00101376 0.00006413 atom 17 type 2 force = 0.00015393 0.00007003 0.00004660 atom 18 type 2 force = 0.00010065 0.00003577 0.00013739 atom 19 type 2 force = -0.00011976 0.00081197 0.00018896 atom 20 type 2 force = -0.00014425 -0.00014378 -0.00001065 atom 21 type 2 force = -0.00036882 -0.00002557 0.00031804 atom 22 type 2 force = 0.00013310 -0.00114301 0.00036118 atom 23 type 2 force = -0.00022347 0.00022209 0.00034794 atom 24 type 2 force = -0.00026151 0.00002008 -0.00021877 atom 25 type 2 force = 0.00002153 0.00116936 -0.00021342 atom 26 type 2 force = 0.00037004 -0.00027015 0.00046036 atom 27 type 2 force = 0.00004951 -0.00009822 -0.00003908 atom 28 type 2 force = 0.00005089 -0.00081587 -0.00000219 Total force = 0.004701 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.82 0.00000430 0.00000035 0.00000015 0.63 0.05 0.02 0.00000035 0.00001161 0.00000077 0.05 1.71 0.11 0.00000015 0.00000077 0.00000076 0.02 0.11 0.11 Entering Dynamics; it = 96 time = 0.13794 pico-seconds new lattice vectors (alat unit) : 1.038933070 0.000014176 0.000040026 0.000017056 1.286800100 0.000002850 0.000065779 0.000003893 1.719071443 new unit-cell volume = 2159.4313 (a.u.)^3 new positions in cryst coord C 0.641019158 0.451557918 0.625010258 C 0.859016826 0.548713106 0.124872487 C 0.358816607 0.951468787 0.875066528 C 0.140998316 0.049098957 0.375205480 N 0.863388735 0.584076761 0.625301853 N 0.636680789 0.416205845 0.125341789 N 0.136534688 0.084041633 0.874775850 N 0.363273082 0.916480492 0.374737863 O 0.010390114 0.571750747 0.518157350 O 0.887411923 0.703272354 0.730819409 O 0.489845605 0.428298499 0.018108121 O 0.612673316 0.297061880 0.230944971 O 0.989510758 0.071750116 0.981919127 O 0.112582810 0.203261754 0.769269042 O 0.510231266 0.928318414 0.481917988 O 0.387234669 0.797550941 0.269075989 H 0.584239785 0.427800014 0.741260917 H 0.496275616 0.532908689 0.563365258 H 0.687832088 0.312534266 0.566949362 H 0.916018746 0.572550601 0.241076049 H 0.003797591 0.467474896 0.063091931 H 0.812143694 0.687833660 0.066830004 H 0.415770007 0.927781853 0.758829521 H 0.503586346 0.032659257 0.936857176 H 0.312023425 0.812333720 0.932973549 H 0.083794289 0.072824690 0.259063932 H 0.996323440 0.967863659 0.437110881 H 0.187956762 0.188142707 0.433117918 new positions in cart coord (alat unit) C 0.666024817 0.581076294 1.074464231 C 0.892478562 0.706096744 0.214700675 C 0.372860229 1.224358623 1.504318953 C 0.146513332 0.063184003 0.645010809 N 0.897054203 0.751604708 1.074974783 N 0.661484071 0.535583237 0.215498160 N 0.141909378 0.108150123 1.503807887 N 0.377456701 1.179333797 0.644218311 O 0.010838469 0.735731083 0.890751549 O 0.922021662 0.904986360 1.256368300 O 0.508925295 0.551141566 0.031149982 O 0.636546827 0.382268842 0.397036275 O 1.028101264 0.092345906 1.688028941 O 0.117020073 0.261561837 1.322433528 O 0.530143670 1.194569337 0.828474520 O 0.402342207 1.026295168 0.462578622 H 0.607042090 0.550504268 1.274305079 H 0.515643297 0.685756182 0.968486510 H 0.714654128 0.402181082 0.974654879 H 0.951707792 0.736772094 0.414465249 H 0.003957567 0.601547042 0.108461021 H 0.843779070 0.885116196 0.114920019 H 0.432022950 1.193878630 1.304501445 H 0.523254691 0.042036721 1.610544667 H 0.324246681 1.045319168 1.603862990 H 0.087074941 0.093713015 0.445352969 H 1.035158631 1.245462879 0.751467470 H 0.195306195 0.242106405 0.744568704 Ekin = 0.00074471 Ryd T = 12.2 K Etot = -393.60590809 second order charge density extrapolation NEW K-POINTS 0.2406232 0.1942769 0.1454177 0.5000000 0.2406344 0.1942775 -0.1454370 0.5000000 0.2406285 -0.1942839 0.1454186 0.5000000 0.2406397 -0.1942832 -0.1454361 0.5000000 extrapolated charge 96.08435, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3152.45 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3154.83 secs total energy = -393.60637776 ryd estimated scf accuracy < 0.00021194 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3157.17 secs total energy = -393.60666009 ryd estimated scf accuracy < 0.00068977 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3158.82 secs total energy = -393.60670049 ryd estimated scf accuracy < 0.00009014 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.39E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3160.04 secs total energy = -393.60668375 ryd estimated scf accuracy < 0.00004778 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.98E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3161.66 secs total energy = -393.60668756 ryd estimated scf accuracy < 0.00000420 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.37E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3163.62 secs total energy = -393.60668895 ryd estimated scf accuracy < 0.00000024 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3165.29 secs total energy = -393.60668898 ryd estimated scf accuracy < 0.00000006 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.83E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3166.99 secs total energy = -393.60668898 ryd estimated scf accuracy < 0.00000003 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.22E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3168.50 secs total energy = -393.60668898 ryd estimated scf accuracy < 0.00000001 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.21E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3170.04 secs total energy = -393.60668898 ryd estimated scf accuracy < 1.7E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.73E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3171.68 secs total energy = -393.60668898 ryd estimated scf accuracy < 4.2E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.38E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3173.22 secs total energy = -393.60668898 ryd estimated scf accuracy < 1.6E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.64E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3174.70 secs total energy = -393.60668898 ryd estimated scf accuracy < 3.9E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.08E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3176.67 secs total energy = -393.60668898 ryd estimated scf accuracy < 1.3E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.33E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3178.36 secs End of self-consistent calculation ! total energy = -393.60668898 ryd estimated scf accuracy < 1.3E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00111896 0.00131046 0.00032225 atom 2 type 1 force = -0.00078501 -0.00054413 0.00027052 atom 3 type 1 force = -0.00059572 0.00123268 -0.00035638 atom 4 type 1 force = 0.00054229 -0.00167769 0.00008838 atom 5 type 3 force = 0.00038872 -0.00063274 0.00009409 atom 6 type 3 force = -0.00020473 0.00000551 0.00005262 atom 7 type 3 force = -0.00049812 -0.00068978 0.00002708 atom 8 type 3 force = 0.00036207 0.00068923 0.00010334 atom 9 type 4 force = -0.00002486 0.00030846 0.00043981 atom 10 type 4 force = 0.00002410 -0.00105794 -0.00014936 atom 11 type 4 force = -0.00019821 -0.00038245 0.00072408 atom 12 type 4 force = -0.00010032 0.00169859 -0.00071392 atom 13 type 4 force = 0.00011690 0.00030432 -0.00052945 atom 14 type 4 force = -0.00005215 -0.00101922 0.00012476 atom 15 type 4 force = -0.00004232 -0.00006109 -0.00025089 atom 16 type 4 force = 0.00016802 0.00061597 -0.00038440 atom 17 type 2 force = 0.00023929 0.00013278 -0.00040426 atom 18 type 2 force = -0.00013094 0.00014257 -0.00002355 atom 19 type 2 force = -0.00002258 0.00064838 0.00002378 atom 20 type 2 force = -0.00025387 -0.00020198 -0.00044561 atom 21 type 2 force = -0.00027658 -0.00011014 0.00019379 atom 22 type 2 force = 0.00005508 -0.00127342 0.00033600 atom 23 type 2 force = -0.00029615 0.00027349 0.00046711 atom 24 type 2 force = -0.00011674 0.00005644 -0.00014030 atom 25 type 2 force = -0.00015567 0.00067956 0.00008843 atom 26 type 2 force = 0.00025796 -0.00020837 0.00006262 atom 27 type 2 force = 0.00031729 0.00010044 -0.00025423 atom 28 type 2 force = 0.00016331 -0.00033997 0.00023366 Total force = 0.004796 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.83 0.00000432 0.00000020 0.00000053 0.64 0.03 0.08 0.00000020 0.00001204 0.00000143 0.03 1.77 0.21 0.00000053 0.00000143 0.00000051 0.08 0.21 0.07 Entering Dynamics; it = 97 time = 0.13939 pico-seconds new lattice vectors (alat unit) : 1.039026275 0.000014369 0.000040446 0.000017288 1.287584694 0.000006560 0.000066468 0.000008959 1.719397756 new unit-cell volume = 2161.3520 (a.u.)^3 new positions in cryst coord C 0.641060378 0.451596729 0.625018125 C 0.858942484 0.548672301 0.124888786 C 0.358796879 0.951502355 0.875058996 C 0.141024571 0.049032026 0.375208497 N 0.863414109 0.584043702 0.625305604 N 0.636648523 0.416205560 0.125346754 N 0.136526090 0.084032180 0.874775941 N 0.363294730 0.916513836 0.374742016 O 0.010388349 0.571768784 0.518176782 O 0.887415068 0.703161559 0.730807461 O 0.489832308 0.428278347 0.018136951 O 0.612667600 0.297140791 0.230919999 O 0.989517419 0.071763743 0.981901232 O 0.112575632 0.203148415 0.769280063 O 0.510225292 0.928312100 0.481897173 O 0.387268822 0.797645848 0.269028363 H 0.584275790 0.427816292 0.741221145 H 0.496265589 0.532915610 0.563363000 H 0.687826108 0.312706699 0.566952527 H 0.915964877 0.572516538 0.241016524 H 0.003704014 0.467443220 0.063130943 H 0.812152004 0.687653683 0.066865011 H 0.415725379 0.927814886 0.758872092 H 0.503525105 0.032684541 0.936811798 H 0.311958958 0.812543513 0.932997667 H 0.083891547 0.072761086 0.259074531 H 0.996373061 0.967877935 0.437086853 H 0.188056337 0.187986319 0.433204760 new positions in cart coord (alat unit) C 0.666127928 0.581483847 1.074683652 C 0.892481596 0.706475518 0.214771837 C 0.372873998 1.225152864 1.504595228 C 0.146554022 0.063138275 0.645138674 N 0.897161605 0.752023739 1.075187804 N 0.661510071 0.535910180 0.215549407 N 0.141913792 0.108208348 1.504093863 N 0.377513524 1.180097765 0.644351288 O 0.010838095 0.736205527 0.890956167 O 0.922108304 0.905399360 1.256589212 O 0.508957248 0.551451846 0.031207254 O 0.636598220 0.382604807 0.397070058 O 1.028201104 0.092424912 1.688319267 O 0.117023684 0.261579300 1.322704299 O 0.530185564 1.195292100 0.828599643 O 0.402414154 1.027044560 0.462587659 H 0.607134561 0.550864746 1.274480410 H 0.515679645 0.686186161 0.968668645 H 0.714712489 0.402651322 0.974846774 H 0.951737492 0.737178852 0.414444073 H 0.003860846 0.601873354 0.108550418 H 0.843863604 0.885424625 0.115004908 H 0.432016073 1.194653019 1.304825872 H 0.523238647 0.042099743 1.610772682 H 0.324209616 1.046231432 1.604212042 H 0.087184000 0.093689587 0.445456038 H 1.035303575 1.246243047 0.751572801 H 0.195427520 0.242054891 0.744860131 Ekin = 0.00076554 Ryd T = 12.1 K Etot = -393.60592344 second order charge density extrapolation NEW K-POINTS 0.2406015 0.1941580 0.1453894 0.5000000 0.2406129 0.1941595 -0.1454101 0.5000000 0.2406069 -0.1941660 0.1453915 0.5000000 0.2406182 -0.1941645 -0.1454080 0.5000000 extrapolated charge 96.08557, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3183.95 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.28E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3186.31 secs total energy = -393.60640274 ryd estimated scf accuracy < 0.00022317 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3188.67 secs total energy = -393.60669567 ryd estimated scf accuracy < 0.00071320 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3190.32 secs total energy = -393.60673400 ryd estimated scf accuracy < 0.00009192 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.57E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3191.54 secs total energy = -393.60671910 ryd estimated scf accuracy < 0.00004003 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.17E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3193.36 secs total energy = -393.60672619 ryd estimated scf accuracy < 0.00000133 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3195.13 secs total energy = -393.60672641 ryd estimated scf accuracy < 0.00000013 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3197.09 secs total energy = -393.60672643 ryd estimated scf accuracy < 0.00000010 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 4.0 total cpu time spent up to now is 3198.84 secs total energy = -393.60672644 ryd estimated scf accuracy < 0.00000006 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.84E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3200.52 secs total energy = -393.60672644 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.42E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3202.05 secs total energy = -393.60672644 ryd estimated scf accuracy < 3.6E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.79E-12, avg # of iterations = 2.8 total cpu time spent up to now is 3203.55 secs total energy = -393.60672644 ryd estimated scf accuracy < 1.1E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.19E-12, avg # of iterations = 2.0 total cpu time spent up to now is 3204.96 secs total energy = -393.60672644 ryd estimated scf accuracy < 4.1E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.28E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3206.69 secs total energy = -393.60672644 ryd estimated scf accuracy < 1.1E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.20E-13, avg # of iterations = 3.2 total cpu time spent up to now is 3208.46 secs total energy = -393.60672644 ryd estimated scf accuracy < 1.2E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.28E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3210.38 secs End of self-consistent calculation ! total energy = -393.60672644 ryd estimated scf accuracy < 3.6E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00076595 0.00180714 -0.00003783 atom 2 type 1 force = -0.00065239 -0.00116834 -0.00003899 atom 3 type 1 force = -0.00081688 0.00168706 -0.00014938 atom 4 type 1 force = 0.00097458 -0.00110574 0.00025422 atom 5 type 3 force = 0.00028443 -0.00058601 0.00013654 atom 6 type 3 force = -0.00013973 0.00025596 0.00001884 atom 7 type 3 force = -0.00045294 -0.00086752 0.00006183 atom 8 type 3 force = 0.00040418 -0.00009214 -0.00078742 atom 9 type 4 force = -0.00000264 0.00022867 0.00037835 atom 10 type 4 force = 0.00002617 -0.00103763 -0.00008957 atom 11 type 4 force = -0.00025081 -0.00034313 0.00059081 atom 12 type 4 force = -0.00010541 0.00150275 -0.00048553 atom 13 type 4 force = 0.00015688 0.00028832 -0.00051605 atom 14 type 4 force = -0.00005964 -0.00086797 -0.00001884 atom 15 type 4 force = -0.00001004 -0.00008869 -0.00026434 atom 16 type 4 force = 0.00003633 0.00136076 0.00054695 atom 17 type 2 force = 0.00020502 0.00014040 -0.00018891 atom 18 type 2 force = 0.00022460 -0.00005224 0.00023916 atom 19 type 2 force = 0.00009862 0.00035520 -0.00013263 atom 20 type 2 force = -0.00016750 -0.00017401 0.00006273 atom 21 type 2 force = -0.00028929 -0.00005188 0.00021568 atom 22 type 2 force = -0.00014645 -0.00082510 0.00004452 atom 23 type 2 force = -0.00023919 0.00019483 0.00016491 atom 24 type 2 force = -0.00000017 0.00007143 -0.00007127 atom 25 type 2 force = -0.00017393 0.00034014 0.00021910 atom 26 type 2 force = 0.00023684 -0.00013157 0.00014594 atom 27 type 2 force = 0.00013026 -0.00007279 -0.00015377 atom 28 type 2 force = -0.00003686 -0.00076789 -0.00014505 Total force = 0.004870 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.83 0.00000405 0.00000018 0.00000045 0.60 0.03 0.07 0.00000018 0.00001200 0.00000014 0.03 1.76 0.02 0.00000045 0.00000014 0.00000089 0.07 0.02 0.13 Entering Dynamics; it = 98 time = 0.14084 pico-seconds new lattice vectors (alat unit) : 1.039124171 0.000014738 0.000041220 0.000017733 1.288380533 0.000010357 0.000067742 0.000014146 1.719724702 new unit-cell volume = 2163.3029 (a.u.)^3 new positions in cryst coord C 0.641089434 0.451653308 0.625016931 C 0.858898800 0.548608511 0.124886894 C 0.358769842 0.951547243 0.875056221 C 0.141084963 0.048978519 0.375218056 N 0.863436763 0.584006282 0.625312240 N 0.636640333 0.416218091 0.125347392 N 0.136516441 0.084017056 0.874776767 N 0.363296703 0.916512724 0.374739124 O 0.010388122 0.571785982 0.518198462 O 0.887418797 0.703045286 0.730799889 O 0.489811613 0.428255902 0.018166147 O 0.612659804 0.297229169 0.230898533 O 0.989527338 0.071778217 0.981881652 O 0.112565360 0.203031540 0.769277902 O 0.510224008 0.928302673 0.481875957 O 0.387270813 0.797711452 0.269049027 H 0.584344240 0.427854446 0.741184863 H 0.496282108 0.532911056 0.563372507 H 0.687886486 0.312871286 0.566903516 H 0.915923424 0.572481093 0.241031224 H 0.003582482 0.467426595 0.063185786 H 0.812094781 0.687415072 0.066872050 H 0.415641564 0.927869387 0.758904405 H 0.503526936 0.032733565 0.936775919 H 0.311843160 0.812719592 0.933086842 H 0.084004090 0.072711861 0.259117385 H 0.996415819 0.967854965 0.437055197 H 0.188042406 0.187802117 0.433175623 new positions in cart coord (alat unit) C 0.666221875 0.581919620 1.074888160 C 0.892520692 0.706830951 0.214812162 C 0.372882566 1.225972610 1.504880443 C 0.146631082 0.063110358 0.645278083 N 0.897270726 0.752443896 1.075406545 N 0.661564230 0.536258442 0.215593560 N 0.141918282 0.108260326 1.504381712 N 0.377552023 1.180827807 0.644472597 O 0.010839792 0.736685412 0.891165046 O 0.922200294 0.905813277 1.256818483 O 0.508983911 0.551764044 0.031265397 O 0.636650523 0.382956571 0.397110244 O 1.028309562 0.092506131 1.688607664 O 0.117025098 0.261594424 1.322952953 O 0.530235203 1.196021429 0.828724632 O 0.402454834 1.027765419 0.462714483 H 0.607264019 0.551258436 1.274662435 H 0.515746347 0.686607514 0.968871593 H 0.714843425 0.403115431 0.974949576 H 0.951784648 0.737590405 0.414551034 H 0.003735213 0.602224273 0.108667146 H 0.843884036 0.885665112 0.115042111 H 0.431971058 1.195465716 1.305133395 H 0.523291049 0.042193961 1.611017783 H 0.324121386 1.047109896 1.604673763 H 0.087309523 0.093685450 0.445614784 H 1.035446531 1.246986364 0.751665715 H 0.195432083 0.241969490 0.744952515 Ekin = 0.00077903 Ryd T = 12.0 K Etot = -393.60594741 second order charge density extrapolation NEW K-POINTS 0.2405787 0.1940376 0.1453610 0.5000000 0.2405902 0.1940399 -0.1453832 0.5000000 0.2405842 -0.1940465 0.1453642 0.5000000 0.2405957 -0.1940442 -0.1453800 0.5000000 extrapolated charge 96.08679, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3215.81 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.31E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3218.17 secs total energy = -393.60643119 ryd estimated scf accuracy < 0.00022598 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.35E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3220.53 secs total energy = -393.60673388 ryd estimated scf accuracy < 0.00072926 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.35E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3222.19 secs total energy = -393.60677293 ryd estimated scf accuracy < 0.00009608 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3223.42 secs total energy = -393.60675900 ryd estimated scf accuracy < 0.00004420 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3225.02 secs total energy = -393.60676331 ryd estimated scf accuracy < 0.00000443 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.62E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3226.69 secs total energy = -393.60676349 ryd estimated scf accuracy < 0.00000082 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.55E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3228.43 secs total energy = -393.60676370 ryd estimated scf accuracy < 0.00000003 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.64E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3230.95 secs total energy = -393.60676369 ryd estimated scf accuracy < 0.00000011 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.64E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3232.91 secs total energy = -393.60676369 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.11E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3234.41 secs total energy = -393.60676369 ryd estimated scf accuracy < 3.8E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.01E-12, avg # of iterations = 2.0 total cpu time spent up to now is 3235.88 secs total energy = -393.60676369 ryd estimated scf accuracy < 9.2E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.55E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3237.11 secs total energy = -393.60676369 ryd estimated scf accuracy < 5.6E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.85E-13, avg # of iterations = 2.0 total cpu time spent up to now is 3238.54 secs total energy = -393.60676369 ryd estimated scf accuracy < 1.1E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.16E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3240.39 secs total energy = -393.60676369 ryd estimated scf accuracy < 1.6E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.63E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3242.18 secs End of self-consistent calculation ! total energy = -393.60676369 ryd estimated scf accuracy < 5.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00088398 0.00164088 -0.00040263 atom 2 type 1 force = -0.00077475 -0.00135450 0.00087036 atom 3 type 1 force = -0.00090719 0.00172164 0.00048702 atom 4 type 1 force = 0.00075376 -0.00166712 0.00006043 atom 5 type 3 force = 0.00020674 -0.00041678 0.00013275 atom 6 type 3 force = -0.00033348 0.00016124 0.00002179 atom 7 type 3 force = -0.00040352 -0.00082723 -0.00006559 atom 8 type 3 force = 0.00060957 -0.00006774 -0.00065252 atom 9 type 4 force = 0.00000970 0.00014647 0.00034244 atom 10 type 4 force = 0.00003340 -0.00104900 -0.00004230 atom 11 type 4 force = -0.00015795 -0.00023912 0.00055722 atom 12 type 4 force = -0.00005025 0.00144182 -0.00036709 atom 13 type 4 force = 0.00013901 0.00027832 -0.00046790 atom 14 type 4 force = -0.00005133 -0.00086738 0.00001710 atom 15 type 4 force = -0.00006496 -0.00009773 -0.00031688 atom 16 type 4 force = -0.00003021 0.00139036 0.00055260 atom 17 type 2 force = 0.00014438 0.00008990 -0.00004131 atom 18 type 2 force = 0.00029858 -0.00004146 0.00030269 atom 19 type 2 force = 0.00001807 0.00048785 0.00001724 atom 20 type 2 force = -0.00031548 -0.00024449 -0.00039031 atom 21 type 2 force = 0.00013185 -0.00028830 -0.00004836 atom 22 type 2 force = -0.00025162 -0.00028083 -0.00023302 atom 23 type 2 force = -0.00018003 0.00005998 -0.00003333 atom 24 type 2 force = -0.00019892 -0.00009855 -0.00020555 atom 25 type 2 force = 0.00002005 0.00059178 -0.00004144 atom 26 type 2 force = 0.00014314 -0.00011741 -0.00005206 atom 27 type 2 force = 0.00015575 -0.00003374 -0.00017914 atom 28 type 2 force = 0.00017170 -0.00031885 0.00017780 Total force = 0.005030 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.85 0.00000394 -0.00000015 0.00000020 0.58 -0.02 0.03 -0.00000015 0.00001237 0.00000008 -0.02 1.82 0.01 0.00000020 0.00000008 0.00000096 0.03 0.01 0.14 Entering Dynamics; it = 99 time = 0.14230 pico-seconds new lattice vectors (alat unit) : 1.039226623 0.000014575 0.000042154 0.000017536 1.289187974 0.000014212 0.000069276 0.000019412 1.720052324 new unit-cell volume = 2165.2846 (a.u.)^3 new positions in cryst coord C 0.641131304 0.451715173 0.625005146 C 0.858859131 0.548553067 0.124914493 C 0.358735826 0.951598906 0.875067745 C 0.141125999 0.048904518 0.375219880 N 0.863460987 0.583967602 0.625321657 N 0.636625223 0.416223704 0.125347981 N 0.136504496 0.083997329 0.874775497 N 0.363304492 0.916512080 0.374734337 O 0.010389279 0.571799457 0.518222746 O 0.887423728 0.702923837 0.730796225 O 0.489795855 0.428237026 0.018199868 O 0.612655624 0.297326037 0.230879927 O 0.989537699 0.071794775 0.981860620 O 0.112556239 0.202910610 0.769279816 O 0.510216494 0.928293838 0.481854076 O 0.387268756 0.797784160 0.269070851 H 0.584437054 0.427900584 0.741170155 H 0.496327204 0.532906290 0.563400014 H 0.687894339 0.313072493 0.566910380 H 0.915880129 0.572454669 0.240996222 H 0.003595598 0.467412358 0.063181808 H 0.811946462 0.687291989 0.066787263 H 0.415540230 0.927894720 0.758890956 H 0.503494951 0.032719767 0.936756661 H 0.311855051 0.812928320 0.933073316 H 0.084092409 0.072652957 0.259095584 H 0.996476983 0.967844985 0.437012759 H 0.188128380 0.187685457 0.433230508 new positions in cart coord (alat unit) C 0.666331939 0.582367246 1.075075001 C 0.892567548 0.707202960 0.214903465 C 0.372885130 1.226812081 1.505190955 C 0.146688747 0.063056457 0.645404470 N 0.897385206 0.752868734 1.075630668 N 0.661613863 0.536602306 0.215637837 N 0.141921180 0.108307317 1.504666576 N 0.377597732 1.181568921 0.644591008 O 0.010842743 0.737167194 0.891378804 O 0.922297318 0.906228077 1.257055145 O 0.509017662 0.552085516 0.031331459 O 0.636709243 0.383322563 0.397155606 O 1.028423199 0.092590443 1.688894375 O 0.117028291 0.261606491 1.323209165 O 0.530280224 1.196762042 0.828848923 O 0.402492632 1.028504613 0.462843605 H 0.607421394 0.551667192 1.274882166 H 0.515844819 0.687034551 0.969106000 H 0.714922875 0.403630323 0.975148964 H 0.951833747 0.738019702 0.414572856 H 0.003749215 0.602583669 0.108682810 H 0.843813059 0.886061697 0.114921581 H 0.431909315 1.196251502 1.305362857 H 0.523310826 0.042207453 1.611292161 H 0.324166966 1.048040072 1.604959625 H 0.087410294 0.093669574 0.445662538 H 1.035612657 1.247757122 0.751740573 H 0.195541325 0.241972985 0.745189739 Ekin = 0.00079284 Ryd T = 11.9 K Etot = -393.60597086 second order charge density extrapolation NEW K-POINTS 0.2405549 0.1939156 0.1453325 0.5000000 0.2405667 0.1939188 -0.1453563 0.5000000 0.2405603 -0.1939254 0.1453369 0.5000000 0.2405721 -0.1939222 -0.1453519 0.5000000 extrapolated charge 96.08807, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3247.62 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.43E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3249.98 secs total energy = -393.60645338 ryd estimated scf accuracy < 0.00023889 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3252.33 secs total energy = -393.60676837 ryd estimated scf accuracy < 0.00075360 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3253.98 secs total energy = -393.60680526 ryd estimated scf accuracy < 0.00009784 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3255.20 secs total energy = -393.60679497 ryd estimated scf accuracy < 0.00003653 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.81E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3257.03 secs total energy = -393.60680070 ryd estimated scf accuracy < 0.00000288 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.00E-09, avg # of iterations = 1.2 total cpu time spent up to now is 3258.30 secs total energy = -393.60679989 ryd estimated scf accuracy < 0.00000211 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.20E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3259.88 secs total energy = -393.60680001 ryd estimated scf accuracy < 0.00000022 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3261.95 secs total energy = -393.60680011 ryd estimated scf accuracy < 0.00000017 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.80E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3263.33 secs total energy = -393.60680010 ryd estimated scf accuracy < 0.00000006 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.74E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3264.98 secs total energy = -393.60680010 ryd estimated scf accuracy < 4.0E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.20E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3266.61 secs total energy = -393.60680010 ryd estimated scf accuracy < 2.9E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.02E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3268.07 secs total energy = -393.60680010 ryd estimated scf accuracy < 1.0E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.08E-12, avg # of iterations = 2.0 total cpu time spent up to now is 3269.58 secs total energy = -393.60680010 ryd estimated scf accuracy < 1.6E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.70E-13, avg # of iterations = 3.5 total cpu time spent up to now is 3271.50 secs total energy = -393.60680010 ryd estimated scf accuracy < 1.6E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.68E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3273.39 secs End of self-consistent calculation ! total energy = -393.60680010 ryd estimated scf accuracy < 9.8E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00084763 0.00183052 0.00009561 atom 2 type 1 force = -0.00080986 -0.00090618 -0.00050229 atom 3 type 1 force = -0.00073094 0.00213570 -0.00029731 atom 4 type 1 force = 0.00100938 -0.00089695 -0.00014964 atom 5 type 3 force = 0.00018578 -0.00025815 0.00006787 atom 6 type 3 force = -0.00025304 0.00022668 0.00009593 atom 7 type 3 force = -0.00035331 -0.00082377 -0.00007663 atom 8 type 3 force = 0.00065857 -0.00003759 -0.00050363 atom 9 type 4 force = 0.00003915 0.00008194 0.00031356 atom 10 type 4 force = 0.00003815 -0.00105402 0.00000471 atom 11 type 4 force = -0.00014684 -0.00016305 0.00042588 atom 12 type 4 force = -0.00005417 0.00126378 -0.00016535 atom 13 type 4 force = 0.00008396 0.00024527 -0.00038734 atom 14 type 4 force = -0.00003640 -0.00083839 -0.00001103 atom 15 type 4 force = -0.00006279 -0.00010060 -0.00032854 atom 16 type 4 force = -0.00002806 0.00132348 0.00045973 atom 17 type 2 force = 0.00013858 0.00010483 -0.00018836 atom 18 type 2 force = 0.00020001 0.00008210 0.00023849 atom 19 type 2 force = 0.00014236 0.00008243 -0.00020992 atom 20 type 2 force = -0.00026476 -0.00017547 -0.00004635 atom 21 type 2 force = -0.00027461 -0.00001694 0.00027111 atom 22 type 2 force = 0.00005484 -0.00103679 0.00031879 atom 23 type 2 force = -0.00023492 0.00013954 0.00039436 atom 24 type 2 force = -0.00013283 -0.00002036 -0.00021465 atom 25 type 2 force = -0.00018076 0.00003333 0.00027776 atom 26 type 2 force = 0.00023371 -0.00012990 0.00038708 atom 27 type 2 force = -0.00004328 -0.00015868 -0.00005624 atom 28 type 2 force = -0.00002554 -0.00093277 -0.00021358 Total force = 0.004888 Total SCF correction = 0.000007 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.79 0.00000369 0.00000023 -0.00000006 0.54 0.03 -0.01 0.00000023 0.00001211 -0.00000026 0.03 1.78 -0.04 -0.00000006 -0.00000026 0.00000034 -0.01 -0.04 0.05 Entering Dynamics; it = 100 time = 0.14375 pico-seconds new lattice vectors (alat unit) : 1.039333357 0.000014800 0.000041936 0.000017808 1.290006783 0.000011261 0.000068917 0.000015381 1.720380191 new unit-cell volume = 2167.2954 (a.u.)^3 new positions in cryst coord C 0.641174347 0.451789959 0.625008518 C 0.858819355 0.548518120 0.124898406 C 0.358708277 0.951664536 0.875060247 C 0.141202426 0.048851715 0.375212883 N 0.863494431 0.583931414 0.625328936 N 0.636612388 0.416233062 0.125350997 N 0.136491340 0.083972620 0.874773760 N 0.363317907 0.916511496 0.374728273 O 0.010394739 0.571808181 0.518248831 O 0.887429563 0.702797440 0.730796740 O 0.489775675 0.428219500 0.018234994 O 0.612649956 0.297430497 0.230869695 O 0.989545703 0.071813460 0.981838247 O 0.112549323 0.202785707 0.769278514 O 0.510209158 0.928284540 0.481830931 O 0.387266617 0.797864391 0.269091898 H 0.584498779 0.427938232 0.741117918 H 0.496383064 0.532926919 0.563440759 H 0.687946177 0.313089545 0.566863755 H 0.915802607 0.572413826 0.240991320 H 0.003575856 0.467415223 0.063192792 H 0.811960882 0.687138591 0.066825849 H 0.415500145 0.927914479 0.758934909 H 0.503459266 0.032716307 0.936720699 H 0.311838328 0.812922882 0.933088946 H 0.084130041 0.072636702 0.259136090 H 0.996465447 0.967818821 0.437007456 H 0.188119853 0.187521110 0.433199759 new positions in cart coord (alat unit) C 0.666445005 0.582831214 1.075284249 C 0.892617979 0.707606728 0.214914936 C 0.372894731 1.227672475 1.505462075 C 0.146783120 0.063026905 0.645515283 N 0.897512060 0.753297883 1.075846301 N 0.661668541 0.536954824 0.215682757 N 0.141921785 0.108340725 1.504950118 N 0.377650566 1.182317187 0.644700655 O 0.010849498 0.737644557 0.891591898 O 0.922398026 0.906637839 1.257293365 O 0.509049079 0.552413589 0.031396483 O 0.636768743 0.383699978 0.397212691 O 1.028536802 0.092669598 1.689177376 O 0.117032893 0.261608436 1.323458520 O 0.530327134 1.197508316 0.828964239 O 0.402531866 1.029260347 0.462965596 H 0.607547774 0.552063272 1.275033916 H 0.515955798 0.687495353 0.969359138 H 0.715050052 0.403906538 0.975253550 H 0.951851000 0.738434979 0.414641545 H 0.003729185 0.602969833 0.108721041 H 0.843914871 0.886426488 0.115007655 H 0.431911988 1.197033795 1.305684457 H 0.523327147 0.042226117 1.611537217 H 0.324182758 1.048694999 1.605289972 H 0.087458311 0.093707069 0.445816942 H 1.035707130 1.248514314 0.751871657 H 0.195552433 0.241912951 0.745278286 Ekin = 0.00081730 Ryd T = 11.8 K Etot = -393.60598280 second order charge density extrapolation NEW K-POINTS 0.2405302 0.1937928 0.1453053 0.5000000 0.2405419 0.1937954 -0.1453281 0.5000000 0.2405357 -0.1938020 0.1453088 0.5000000 0.2405474 -0.1937995 -0.1453246 0.5000000 extrapolated charge 96.08921, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3278.81 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.56E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3281.17 secs total energy = -393.60647274 ryd estimated scf accuracy < 0.00025218 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.63E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3283.52 secs total energy = -393.60679983 ryd estimated scf accuracy < 0.00078625 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.63E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3285.17 secs total energy = -393.60683927 ryd estimated scf accuracy < 0.00010036 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3286.39 secs total energy = -393.60682926 ryd estimated scf accuracy < 0.00003705 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.86E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3288.21 secs total energy = -393.60683502 ryd estimated scf accuracy < 0.00000317 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.30E-09, avg # of iterations = 1.0 total cpu time spent up to now is 3289.44 secs total energy = -393.60683420 ryd estimated scf accuracy < 0.00000238 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3290.91 secs total energy = -393.60683418 ryd estimated scf accuracy < 0.00000039 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.03E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3292.92 secs total energy = -393.60683437 ryd estimated scf accuracy < 0.00000018 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 1.0 total cpu time spent up to now is 3294.14 secs total energy = -393.60683431 ryd estimated scf accuracy < 0.00000014 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3295.67 secs total energy = -393.60683433 ryd estimated scf accuracy < 0.00000001 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.42E-11, avg # of iterations = 2.8 total cpu time spent up to now is 3297.29 secs total energy = -393.60683433 ryd estimated scf accuracy < 5.3E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.48E-12, avg # of iterations = 2.0 total cpu time spent up to now is 3298.63 secs total energy = -393.60683433 ryd estimated scf accuracy < 2.7E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.78E-12, avg # of iterations = 2.5 total cpu time spent up to now is 3300.10 secs total energy = -393.60683433 ryd estimated scf accuracy < 6.4E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.63E-13, avg # of iterations = 4.0 total cpu time spent up to now is 3302.13 secs total energy = -393.60683433 ryd estimated scf accuracy < 5.2E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.42E-13, avg # of iterations = 4.0 total cpu time spent up to now is 3303.75 secs total energy = -393.60683433 ryd estimated scf accuracy < 3.3E-11 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.44E-14, avg # of iterations = 3.0 total cpu time spent up to now is 3305.58 secs End of self-consistent calculation ! total energy = -393.60683433 ryd estimated scf accuracy < 1.6E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00129527 0.00054296 -0.00077438 atom 2 type 1 force = -0.00053979 -0.00144654 0.00008021 atom 3 type 1 force = -0.00112937 0.00092114 0.00047965 atom 4 type 1 force = 0.00033267 -0.00146699 0.00010794 atom 5 type 3 force = 0.00009273 -0.00020068 0.00011201 atom 6 type 3 force = -0.00027269 0.00035351 0.00002165 atom 7 type 3 force = -0.00032638 -0.00082320 -0.00017283 atom 8 type 3 force = 0.00065528 0.00014916 -0.00039421 atom 9 type 4 force = 0.00009717 0.00004474 0.00024660 atom 10 type 4 force = 0.00007127 -0.00101762 0.00004506 atom 11 type 4 force = -0.00013857 -0.00011566 0.00034677 atom 12 type 4 force = 0.00001798 0.00120601 -0.00008076 atom 13 type 4 force = 0.00007366 0.00019715 -0.00032797 atom 14 type 4 force = -0.00002263 -0.00082916 -0.00000611 atom 15 type 4 force = -0.00003462 -0.00010785 -0.00028907 atom 16 type 4 force = -0.00002262 0.00118152 0.00030882 atom 17 type 2 force = 0.00007488 0.00008325 0.00013989 atom 18 type 2 force = 0.00012358 0.00014387 0.00013175 atom 19 type 2 force = -0.00017742 0.00129056 0.00041461 atom 20 type 2 force = -0.00030590 -0.00023548 -0.00032940 atom 21 type 2 force = -0.00036916 0.00005356 0.00034472 atom 22 type 2 force = -0.00013939 -0.00062980 0.00001765 atom 23 type 2 force = -0.00019767 0.00017417 0.00011758 atom 24 type 2 force = -0.00005848 0.00003649 -0.00012209 atom 25 type 2 force = 0.00007639 0.00120443 -0.00028063 atom 26 type 2 force = 0.00024274 -0.00018701 0.00022817 atom 27 type 2 force = 0.00042768 0.00014015 -0.00037622 atom 28 type 2 force = 0.00015335 -0.00066269 0.00001060 Total force = 0.004681 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.69 0.00000320 0.00000005 0.00000061 0.47 0.01 0.09 0.00000005 0.00001038 -0.00000022 0.01 1.53 -0.03 0.00000061 -0.00000022 0.00000058 0.09 -0.03 0.09 Entering Dynamics; it = 101 time = 0.14520 pico-seconds new lattice vectors (alat unit) : 1.039443809 0.000015070 0.000042421 0.000018132 1.290835344 0.000011103 0.000069714 0.000015165 1.720708471 new unit-cell volume = 2169.3318 (a.u.)^3 new positions in cryst coord C 0.641235881 0.451808576 0.624985775 C 0.858796992 0.548468622 0.124900961 C 0.358650416 0.951700350 0.875075617 C 0.141221681 0.048779551 0.375217090 N 0.863515692 0.583895373 0.625344638 N 0.636599990 0.416246039 0.125351532 N 0.136477013 0.083943624 0.874769099 N 0.363336105 0.916515012 0.374721739 O 0.010411207 0.571813936 0.518273719 O 0.887441315 0.702666789 0.730801246 O 0.489751554 0.428203887 0.018271217 O 0.612652145 0.297541063 0.230864135 O 0.989554615 0.071832240 0.981814370 O 0.112544844 0.202656852 0.769277792 O 0.510204446 0.928272819 0.481807058 O 0.387264502 0.797952007 0.269109195 H 0.584501353 0.427941155 0.741125178 H 0.496439449 0.532981650 0.563476784 H 0.687928144 0.313180690 0.566888021 H 0.915729293 0.572368118 0.240941289 H 0.003520613 0.467422403 0.063223807 H 0.811903061 0.686945714 0.066827042 H 0.415431116 0.927964257 0.758957188 H 0.503426826 0.032733997 0.936679206 H 0.311847709 0.813004753 0.933071872 H 0.084201107 0.072592003 0.259174779 H 0.996499210 0.967829626 0.436990429 H 0.188182656 0.187316982 0.433204490 new positions in cart coord (alat unit) C 0.666580429 0.583229619 1.075450535 C 0.892689869 0.707997519 0.214960661 C 0.372875216 1.228507124 1.505775807 C 0.146819045 0.062974187 0.645645758 N 0.897630222 0.753735281 1.076078930 N 0.661726205 0.537316593 0.215725070 N 0.141922692 0.108372719 1.505229320 N 0.377710206 1.183081128 0.644812460 O 0.010868364 0.738125655 0.891804769 O 0.922509069 0.907051582 1.257541342 O 0.509078259 0.552748369 0.031464968 O 0.636838969 0.384089254 0.397279166 O 1.028656167 0.092753395 1.689459079 O 0.117041346 0.261609989 1.323709837 O 0.530379273 1.198262359 0.829081435 O 0.402572918 1.030034571 0.463083758 H 0.607615740 0.552421615 1.275289918 H 0.516069859 0.688007578 0.969606252 H 0.715107849 0.404283667 0.975481679 H 0.951876320 0.738850451 0.414634917 H 0.003672363 0.603366371 0.108795080 H 0.843944725 0.886747055 0.115031927 H 0.431887038 1.197866831 1.305971988 H 0.523349791 0.042275992 1.611773563 H 0.324227960 1.049474119 1.605566930 H 0.087541704 0.093709523 0.445968615 H 1.035852948 1.249330332 0.751986150 H 0.195638894 0.241804787 0.745428699 Ekin = 0.00083315 Ryd T = 11.7 K Etot = -393.60600118 second order charge density extrapolation NEW K-POINTS 0.2405045 0.1936684 0.1452775 0.5000000 0.2405164 0.1936709 -0.1453004 0.5000000 0.2405101 -0.1936777 0.1452810 0.5000000 0.2405220 -0.1936752 -0.1452970 0.5000000 extrapolated charge 96.09015, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3311.08 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.52E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3313.46 secs total energy = -393.60650944 ryd estimated scf accuracy < 0.00024651 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.57E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3315.80 secs total energy = -393.60683604 ryd estimated scf accuracy < 0.00079517 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3317.45 secs total energy = -393.60688653 ryd estimated scf accuracy < 0.00010330 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3318.67 secs total energy = -393.60687205 ryd estimated scf accuracy < 0.00006255 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.52E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3319.89 secs total energy = -393.60686247 ryd estimated scf accuracy < 0.00002214 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3321.89 secs total energy = -393.60687011 ryd estimated scf accuracy < 0.00000081 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.49E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3323.41 secs total energy = -393.60686985 ryd estimated scf accuracy < 0.00000133 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.49E-10, avg # of iterations = 1.0 total cpu time spent up to now is 3324.64 secs total energy = -393.60686962 ryd estimated scf accuracy < 0.00000057 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.96E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3326.29 secs total energy = -393.60686971 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.58E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3328.29 secs total energy = -393.60686971 ryd estimated scf accuracy < 5.6E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.87E-12, avg # of iterations = 3.5 total cpu time spent up to now is 3330.42 secs total energy = -393.60686971 ryd estimated scf accuracy < 4.4E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.59E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3332.04 secs total energy = -393.60686971 ryd estimated scf accuracy < 9.0E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.37E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3333.79 secs total energy = -393.60686971 ryd estimated scf accuracy < 4.8E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.95E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3335.90 secs total energy = -393.60686971 ryd estimated scf accuracy < 3.1E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.28E-13, avg # of iterations = 4.0 total cpu time spent up to now is 3337.60 secs total energy = -393.60686971 ryd estimated scf accuracy < 8.4E-11 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.80E-14, avg # of iterations = 3.0 total cpu time spent up to now is 3339.30 secs End of self-consistent calculation ! total energy = -393.60686971 ryd estimated scf accuracy < 2.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00083089 0.00080025 0.00008003 atom 2 type 1 force = -0.00084643 -0.00168908 -0.00014700 atom 3 type 1 force = -0.00093803 0.00089938 0.00024054 atom 4 type 1 force = 0.00058451 -0.00152952 0.00011911 atom 5 type 3 force = 0.00028157 -0.00033126 -0.00010627 atom 6 type 3 force = -0.00025445 0.00035820 0.00011982 atom 7 type 3 force = -0.00034988 -0.00086486 -0.00015370 atom 8 type 3 force = 0.00050493 0.00020985 -0.00026682 atom 9 type 4 force = -0.00003556 0.00004621 0.00038474 atom 10 type 4 force = 0.00000763 -0.00100725 0.00007223 atom 11 type 4 force = -0.00009410 -0.00005647 0.00028006 atom 12 type 4 force = 0.00003802 0.00115828 -0.00004734 atom 13 type 4 force = 0.00001382 0.00016167 -0.00024471 atom 14 type 4 force = 0.00001855 -0.00081367 -0.00003260 atom 15 type 4 force = -0.00000490 -0.00008469 -0.00027083 atom 16 type 4 force = 0.00001453 0.00107287 0.00017016 atom 17 type 2 force = 0.00029894 0.00021224 -0.00050435 atom 18 type 2 force = 0.00025019 -0.00002679 0.00016527 atom 19 type 2 force = -0.00006874 0.00121748 0.00023397 atom 20 type 2 force = -0.00019722 -0.00017835 0.00004581 atom 21 type 2 force = -0.00022142 -0.00003564 0.00025117 atom 22 type 2 force = -0.00017041 -0.00038269 -0.00010232 atom 23 type 2 force = -0.00023615 0.00018685 0.00023618 atom 24 type 2 force = -0.00012877 -0.00003490 -0.00010555 atom 25 type 2 force = 0.00003690 0.00135258 -0.00025973 atom 26 type 2 force = 0.00017270 -0.00017381 0.00006662 atom 27 type 2 force = 0.00032277 0.00002247 -0.00031186 atom 28 type 2 force = 0.00017011 -0.00048935 0.00008736 Total force = 0.004546 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.67 0.00000288 -0.00000009 0.00000071 0.42 -0.01 0.11 -0.00000009 0.00001031 0.00000003 -0.01 1.52 0.00 0.00000071 0.00000003 0.00000057 0.11 0.00 0.08 Entering Dynamics; it = 102 time = 0.14665 pico-seconds new lattice vectors (alat unit) : 1.039557607 0.000014892 0.000043470 0.000017918 1.291673605 0.000011118 0.000071439 0.000015186 1.721037158 new unit-cell volume = 2171.3929 (a.u.)^3 new positions in cryst coord C 0.641283460 0.451846136 0.624989345 C 0.858761065 0.548411616 0.124897042 C 0.358588817 0.951747765 0.875084971 C 0.141259257 0.048701742 0.375221672 N 0.863543079 0.583870114 0.625338192 N 0.636587134 0.416260531 0.125355268 N 0.136459885 0.083909784 0.874764582 N 0.363357309 0.916522198 0.374715012 O 0.010407120 0.571817867 0.518299024 O 0.887442500 0.702531598 0.730808748 O 0.489729933 0.428194151 0.018309948 O 0.612657013 0.297657189 0.230860544 O 0.989556803 0.071853204 0.981790067 O 0.112548838 0.202524540 0.769273632 O 0.510203740 0.928262574 0.481781731 O 0.387266164 0.798046128 0.269120450 H 0.584525063 0.427954318 0.741098432 H 0.496524610 0.532972015 0.563510247 H 0.687916548 0.313369720 0.566913683 H 0.915655162 0.572313832 0.240955665 H 0.003451575 0.467411957 0.063271816 H 0.811791694 0.686750075 0.066785636 H 0.415349815 0.928015597 0.759007083 H 0.503366641 0.032720067 0.936650186 H 0.311853388 0.813192842 0.933045226 H 0.084287969 0.072521150 0.259193650 H 0.996561982 0.967831676 0.436953441 H 0.188283946 0.187086804 0.433236584 new positions in cart coord (alat unit) C 0.666703844 0.583656769 1.075662786 C 0.892750347 0.708383495 0.214995879 C 0.372853300 1.229366096 1.506079921 C 0.146874813 0.062914556 0.645777122 N 0.897757912 0.754191971 1.076274294 N 0.661785411 0.537684124 0.215773375 N 0.141921907 0.108399369 1.505509215 N 0.377774046 1.183858633 0.644924444 O 0.010866073 0.738610072 0.892018689 O 0.922612397 0.907465835 1.257795399 O 0.509111458 0.553094654 0.031538150 O 0.636914084 0.384488564 0.397349516 O 1.028772728 0.092840533 1.689741001 O 0.117059585 0.261608961 1.323955649 O 0.530437229 1.199027179 0.829196761 O 0.402619011 1.030824972 0.463192002 H 0.607708087 0.552797256 1.275488106 H 0.516215742 0.688441836 0.969849583 H 0.715174995 0.404790250 0.975712902 H 0.951903758 0.739259966 0.414739820 H 0.003601006 0.603744700 0.108898493 H 0.843921308 0.887070049 0.114983486 H 0.431850911 1.198710963 1.306307766 H 0.523346120 0.042285367 1.612032019 H 0.324270788 1.050398542 1.605828102 H 0.087642015 0.093678846 0.446086374 H 1.036032146 1.250144106 0.752067190 H 0.195766311 0.241664470 0.745626524 Ekin = 0.00085522 Ryd T = 11.7 K Etot = -393.60601450 second order charge density extrapolation NEW K-POINTS 0.2404781 0.1935428 0.1452496 0.5000000 0.2404902 0.1935453 -0.1452729 0.5000000 0.2404836 -0.1935519 0.1452530 0.5000000 0.2404958 -0.1935494 -0.1452695 0.5000000 extrapolated charge 96.09104, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3344.73 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.53E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3347.11 secs total energy = -393.60654404 ryd estimated scf accuracy < 0.00024745 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.58E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3349.47 secs total energy = -393.60687519 ryd estimated scf accuracy < 0.00080636 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.58E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3351.12 secs total energy = -393.60692452 ryd estimated scf accuracy < 0.00010588 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3352.34 secs total energy = -393.60690731 ryd estimated scf accuracy < 0.00006129 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.38E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3353.69 secs total energy = -393.60690506 ryd estimated scf accuracy < 0.00001415 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3355.57 secs total energy = -393.60690838 ryd estimated scf accuracy < 0.00000032 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.35E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3357.73 secs total energy = -393.60690862 ryd estimated scf accuracy < 0.00000035 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.35E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3359.19 secs total energy = -393.60690842 ryd estimated scf accuracy < 0.00000044 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.35E-10, avg # of iterations = 2.5 total cpu time spent up to now is 3360.91 secs total energy = -393.60690847 ryd estimated scf accuracy < 0.00000003 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.70E-11, avg # of iterations = 3.5 total cpu time spent up to now is 3362.79 secs total energy = -393.60690848 ryd estimated scf accuracy < 6.5E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.73E-12, avg # of iterations = 4.0 total cpu time spent up to now is 3364.53 secs total energy = -393.60690848 ryd estimated scf accuracy < 1.1E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.18E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3366.22 secs total energy = -393.60690848 ryd estimated scf accuracy < 3.8E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.92E-13, avg # of iterations = 2.8 total cpu time spent up to now is 3367.82 secs total energy = -393.60690848 ryd estimated scf accuracy < 1.6E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.65E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3369.58 secs total energy = -393.60690848 ryd estimated scf accuracy < 8.6E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.98E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3371.63 secs total energy = -393.60690848 ryd estimated scf accuracy < 6.9E-11 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.22E-14, avg # of iterations = 3.0 total cpu time spent up to now is 3373.27 secs End of self-consistent calculation ! total energy = -393.60690848 ryd estimated scf accuracy < 6.4E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00078563 0.00122244 0.00036336 atom 2 type 1 force = -0.00105639 -0.00155605 0.00026903 atom 3 type 1 force = -0.00082429 0.00131843 0.00005643 atom 4 type 1 force = 0.00086116 -0.00148951 -0.00008903 atom 5 type 3 force = 0.00005773 -0.00037367 0.00030855 atom 6 type 3 force = -0.00025971 0.00035656 0.00015946 atom 7 type 3 force = -0.00037434 -0.00077504 -0.00019849 atom 8 type 3 force = 0.00042580 0.00017932 -0.00019132 atom 9 type 4 force = 0.00010711 0.00005773 0.00019346 atom 10 type 4 force = 0.00003888 -0.00101505 -0.00005287 atom 11 type 4 force = -0.00008244 -0.00002163 0.00021050 atom 12 type 4 force = 0.00003113 0.00105787 0.00003599 atom 13 type 4 force = -0.00001633 0.00011122 -0.00019068 atom 14 type 4 force = 0.00002017 -0.00081875 -0.00001996 atom 15 type 4 force = 0.00002989 -0.00006990 -0.00025187 atom 16 type 4 force = 0.00005140 0.00098824 0.00007815 atom 17 type 2 force = 0.00035601 0.00026815 -0.00049597 atom 18 type 2 force = 0.00010309 0.00006459 0.00007734 atom 19 type 2 force = 0.00011833 0.00072104 -0.00006512 atom 20 type 2 force = -0.00029697 -0.00016754 -0.00034889 atom 21 type 2 force = -0.00000669 -0.00015053 0.00010811 atom 22 type 2 force = -0.00007615 -0.00036632 -0.00003229 atom 23 type 2 force = -0.00017166 0.00016073 0.00001731 atom 24 type 2 force = -0.00006681 0.00004128 -0.00004061 atom 25 type 2 force = -0.00015715 0.00085796 0.00005219 atom 26 type 2 force = 0.00016077 -0.00012284 0.00010651 atom 27 type 2 force = 0.00010500 -0.00015776 -0.00015908 atom 28 type 2 force = 0.00013682 -0.00032096 0.00009979 Total force = 0.004388 Total SCF correction = 0.000007 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.76 0.00000330 -0.00000018 0.00000016 0.49 -0.03 0.02 -0.00000018 0.00001139 0.00000003 -0.03 1.68 0.00 0.00000016 0.00000003 0.00000088 0.02 0.00 0.13 Entering Dynamics; it = 103 time = 0.14810 pico-seconds new lattice vectors (alat unit) : 1.039675242 0.000014719 0.000044646 0.000017710 1.292522588 0.000011138 0.000073372 0.000015213 1.721366470 new unit-cell volume = 2173.4817 (a.u.)^3 new positions in cryst coord C 0.641323399 0.451896433 0.625000756 C 0.858709286 0.548351142 0.124905321 C 0.358538291 0.951813084 0.875086895 C 0.141317808 0.048621598 0.375217849 N 0.863545557 0.583855831 0.625347472 N 0.636572596 0.416276449 0.125360682 N 0.136437681 0.083873261 0.874757454 N 0.363382024 0.916530506 0.374708343 O 0.010424389 0.571825157 0.518317309 O 0.887449382 0.702392765 0.730802958 O 0.489704364 0.428189386 0.018348960 O 0.612661536 0.297778016 0.230863810 O 0.989553067 0.071872368 0.981764407 O 0.112553168 0.202388357 0.769271092 O 0.510208963 0.928253226 0.481755662 O 0.387272778 0.798145345 0.269126352 H 0.584587696 0.427992402 0.741046597 H 0.496594279 0.533009689 0.563542001 H 0.687968564 0.313602377 0.566894447 H 0.915597188 0.572288518 0.240911799 H 0.003452304 0.467360128 0.063297527 H 0.811731589 0.686513163 0.066770621 H 0.415254115 0.928087801 0.759010745 H 0.503315987 0.032746939 0.936631902 H 0.311793114 0.813436434 0.933059754 H 0.084390002 0.072459526 0.259234945 H 0.996596387 0.967783467 0.436920252 H 0.188413743 0.186845638 0.433294092 new positions in cart coord (alat unit) C 0.666821921 0.584105294 1.075889012 C 0.892797660 0.708770777 0.215052278 C 0.372844448 1.230258501 1.506371849 C 0.146953018 0.062852302 0.645894276 N 0.897863159 0.754669074 1.076497228 N 0.661845337 0.538057990 0.215824732 N 0.141916548 0.108423400 1.505785176 N 0.377843018 1.184647431 0.645036809 O 0.010886136 0.739104970 0.892220872 O 0.922725210 0.907882695 1.258027154 O 0.509142433 0.553451941 0.031611917 O 0.636991243 0.384897342 0.397431891 O 1.028887132 0.092926160 1.690021312 O 0.117078770 0.261604883 1.324204743 O 0.530503414 1.199803101 0.829311162 O 0.402671801 1.031630681 0.463291258 H 0.607843306 0.553209725 1.275643632 H 0.516347565 0.688942945 0.970090413 H 0.715311032 0.405356907 0.975867302 H 0.951951539 0.739712977 0.414744745 H 0.003602196 0.604074536 0.108963601 H 0.843954294 0.887346734 0.114980595 H 0.431801549 1.199592105 1.306564524 H 0.523354473 0.042347815 1.612309587 H 0.324246448 1.051403749 1.606160755 H 0.087758499 0.093660760 0.446242917 H 1.036185787 1.250903307 0.752155146 H 0.195924204 0.241511573 0.745868415 Ekin = 0.00088843 Ryd T = 11.6 K Etot = -393.60602004 second order charge density extrapolation NEW K-POINTS 0.2404507 0.1934157 0.1452215 0.5000000 0.2404632 0.1934182 -0.1452454 0.5000000 0.2404562 -0.1934248 0.1452249 0.5000000 0.2404687 -0.1934223 -0.1452420 0.5000000 extrapolated charge 96.09229, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3378.69 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.62E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3381.07 secs total energy = -393.60657131 ryd estimated scf accuracy < 0.00025594 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3383.42 secs total energy = -393.60691431 ryd estimated scf accuracy < 0.00082709 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3385.09 secs total energy = -393.60696088 ryd estimated scf accuracy < 0.00010896 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3386.32 secs total energy = -393.60694655 ryd estimated scf accuracy < 0.00005486 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.71E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3387.74 secs total energy = -393.60694728 ryd estimated scf accuracy < 0.00001144 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3389.26 secs total energy = -393.60694750 ryd estimated scf accuracy < 0.00000194 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3391.14 secs total energy = -393.60694812 ryd estimated scf accuracy < 0.00000006 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.68E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3393.23 secs total energy = -393.60694809 ryd estimated scf accuracy < 0.00000013 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.68E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3394.93 secs total energy = -393.60694810 ryd estimated scf accuracy < 8.0E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.38E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3396.65 secs total energy = -393.60694811 ryd estimated scf accuracy < 1.4E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.44E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3398.21 secs total energy = -393.60694811 ryd estimated scf accuracy < 1.0E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.08E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3399.67 secs total energy = -393.60694811 ryd estimated scf accuracy < 3.3E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.40E-13, avg # of iterations = 2.2 total cpu time spent up to now is 3401.04 secs total energy = -393.60694811 ryd estimated scf accuracy < 1.5E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.57E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3402.83 secs total energy = -393.60694811 ryd estimated scf accuracy < 1.5E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.60E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3404.87 secs End of self-consistent calculation ! total energy = -393.60694811 ryd estimated scf accuracy < 9.6E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00082575 0.00172119 -0.00004296 atom 2 type 1 force = -0.00071641 -0.00214404 -0.00013573 atom 3 type 1 force = -0.00066066 0.00169712 -0.00020346 atom 4 type 1 force = 0.00087910 -0.00160593 0.00035268 atom 5 type 3 force = 0.00032547 -0.00061901 -0.00007449 atom 6 type 3 force = -0.00028854 0.00035857 0.00026522 atom 7 type 3 force = -0.00036636 -0.00062067 -0.00020337 atom 8 type 3 force = 0.00039407 0.00011282 -0.00019160 atom 9 type 4 force = -0.00017477 0.00006501 0.00042957 atom 10 type 4 force = 0.00006080 -0.00073787 0.00020384 atom 11 type 4 force = -0.00002537 -0.00000833 0.00018179 atom 12 type 4 force = 0.00001328 0.00097111 0.00006113 atom 13 type 4 force = -0.00002853 0.00004224 -0.00015420 atom 14 type 4 force = -0.00002565 -0.00075448 -0.00007806 atom 15 type 4 force = 0.00004969 -0.00006944 -0.00023958 atom 16 type 4 force = 0.00009150 0.00091191 0.00002533 atom 17 type 2 force = 0.00025346 0.00019521 -0.00007551 atom 18 type 2 force = 0.00009373 0.00001593 0.00011168 atom 19 type 2 force = 0.00018178 0.00034100 -0.00022755 atom 20 type 2 force = -0.00026144 -0.00014439 -0.00008737 atom 21 type 2 force = -0.00033192 0.00008042 0.00033475 atom 22 type 2 force = -0.00013350 0.00001067 -0.00022046 atom 23 type 2 force = -0.00017437 0.00013398 0.00018631 atom 24 type 2 force = -0.00011848 0.00001718 -0.00010748 atom 25 type 2 force = -0.00021905 0.00039573 0.00023828 atom 26 type 2 force = 0.00008718 -0.00002570 -0.00014526 atom 27 type 2 force = 0.00022899 -0.00007956 -0.00024202 atom 28 type 2 force = 0.00004023 -0.00026064 0.00003853 Total force = 0.004665 Total SCF correction = 0.000008 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.82 0.00000275 -0.00000029 0.00000049 0.40 -0.04 0.07 -0.00000029 0.00001257 -0.00000021 -0.04 1.85 -0.03 0.00000049 -0.00000021 0.00000149 0.07 -0.03 0.22 Entering Dynamics; it = 104 time = 0.14956 pico-seconds new lattice vectors (alat unit) : 1.039796075 0.000014262 0.000046214 0.000017160 1.293383409 0.000011121 0.000075949 0.000015189 1.721696832 new unit-cell volume = 2175.5995 (a.u.)^3 new positions in cryst coord C 0.641361625 0.451960645 0.624999197 C 0.858676628 0.548271115 0.124901177 C 0.358499605 0.951893385 0.875079427 C 0.141378034 0.048533790 0.375232835 N 0.863554933 0.583841810 0.625345935 N 0.636556582 0.416292272 0.125369625 N 0.136409584 0.083835584 0.874748040 N 0.363409835 0.916536753 0.374700173 O 0.010414707 0.571827876 0.518331285 O 0.887463274 0.702264016 0.730831410 O 0.489695061 0.428187228 0.018390062 O 0.612663693 0.297903216 0.230869921 O 0.989544494 0.071881298 0.981736809 O 0.112546936 0.202250203 0.769259800 O 0.510218132 0.928243290 0.481729242 O 0.387286058 0.798248510 0.269128484 H 0.584687322 0.428053981 0.741032526 H 0.496660194 0.533017722 0.563589869 H 0.688092848 0.313781264 0.566799668 H 0.915500724 0.572245836 0.240894812 H 0.003407155 0.467370985 0.063324033 H 0.811701287 0.686520658 0.066739474 H 0.415175676 0.928135488 0.759063036 H 0.503259769 0.032752907 0.936600910 H 0.311652663 0.813630940 0.933153196 H 0.084398245 0.072458631 0.259222976 H 0.996669682 0.967764776 0.436873958 H 0.188465955 0.186568636 0.433324531 new positions in cart coord (alat unit) C 0.666940524 0.584577041 1.076093804 C 0.892867482 0.709138907 0.215087742 C 0.372849278 1.231181516 1.506648631 C 0.147033656 0.062780515 0.646044256 N 0.897978543 0.755153125 1.076702517 N 0.661905701 0.538436501 0.215882533 N 0.141906025 0.108446786 1.506058166 N 0.377916306 1.185444305 0.645147089 O 0.010878351 0.739600709 0.892416172 O 0.922848386 0.908320384 1.258318946 O 0.509191747 0.553817520 0.031689505 O 0.637067950 0.385315322 0.397519638 O 1.029000276 0.092999104 1.690299685 O 0.117087758 0.261600347 1.324439611 O 0.530575327 1.200589064 0.829425612 O 0.402732661 1.032450990 0.463384434 H 0.608019209 0.553657511 1.275865133 H 0.516477271 0.689411922 0.970359773 H 0.715524675 0.405857904 0.975892483 H 0.951962176 0.740149986 0.414796508 H 0.003555576 0.604490888 0.109030142 H 0.844020662 0.887947020 0.114950288 H 0.431771616 1.200452492 1.306905933 H 0.523359228 0.042383470 1.612566442 H 0.324140050 1.052355378 1.606630353 H 0.087777895 0.093721932 0.446308083 H 1.036383011 1.251711756 0.752221332 H 0.196002272 0.241314048 0.746064256 Ekin = 0.00092182 Ryd T = 11.5 K Etot = -393.60602628 second order charge density extrapolation NEW K-POINTS 0.2404227 0.1932870 0.1451933 0.5000000 0.2404356 0.1932895 -0.1452179 0.5000000 0.2404280 -0.1932959 0.1451967 0.5000000 0.2404409 -0.1932934 -0.1452145 0.5000000 extrapolated charge 96.09351, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3410.31 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.84E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3412.66 secs total energy = -393.60658883 ryd estimated scf accuracy < 0.00027807 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.90E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3415.02 secs total energy = -393.60694716 ryd estimated scf accuracy < 0.00085804 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.90E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3416.68 secs total energy = -393.60698858 ryd estimated scf accuracy < 0.00010879 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3417.90 secs total energy = -393.60697859 ryd estimated scf accuracy < 0.00003625 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.78E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3419.74 secs total energy = -393.60698560 ryd estimated scf accuracy < 0.00000196 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.04E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3421.21 secs total energy = -393.60698547 ryd estimated scf accuracy < 0.00000152 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3422.62 secs total energy = -393.60698494 ryd estimated scf accuracy < 0.00000095 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.86E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3424.35 secs total energy = -393.60698524 ryd estimated scf accuracy < 0.00000015 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3425.80 secs total energy = -393.60698521 ryd estimated scf accuracy < 0.00000011 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3427.21 secs total energy = -393.60698521 ryd estimated scf accuracy < 0.00000003 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.60E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3428.71 secs total energy = -393.60698521 ryd estimated scf accuracy < 4.3E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.46E-12, avg # of iterations = 2.2 total cpu time spent up to now is 3430.37 secs total energy = -393.60698521 ryd estimated scf accuracy < 1.6E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.62E-12, avg # of iterations = 2.0 total cpu time spent up to now is 3431.76 secs total energy = -393.60698521 ryd estimated scf accuracy < 3.8E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.92E-13, avg # of iterations = 2.0 total cpu time spent up to now is 3433.16 secs total energy = -393.60698521 ryd estimated scf accuracy < 1.5E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.58E-13, avg # of iterations = 2.0 total cpu time spent up to now is 3434.81 secs End of self-consistent calculation ! total energy = -393.60698521 ryd estimated scf accuracy < 9.5E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00122510 0.00125759 -0.00024410 atom 2 type 1 force = -0.00116215 -0.00069372 -0.00058226 atom 3 type 1 force = -0.00111224 0.00109966 0.00057304 atom 4 type 1 force = 0.00069716 -0.00172129 -0.00071939 atom 5 type 3 force = 0.00040390 -0.00042753 0.00021013 atom 6 type 3 force = -0.00023469 0.00046838 0.00022561 atom 7 type 3 force = -0.00030497 -0.00038450 -0.00032108 atom 8 type 3 force = 0.00036468 0.00008898 -0.00019134 atom 9 type 4 force = -0.00023629 0.00015144 0.00055239 atom 10 type 4 force = 0.00005590 -0.00093973 -0.00017572 atom 11 type 4 force = -0.00008175 -0.00002491 0.00009635 atom 12 type 4 force = 0.00000158 0.00087467 0.00013034 atom 13 type 4 force = -0.00002098 0.00000594 -0.00015713 atom 14 type 4 force = -0.00007478 -0.00075457 -0.00004375 atom 15 type 4 force = 0.00005365 -0.00006951 -0.00025159 atom 16 type 4 force = 0.00011109 0.00084643 -0.00001000 atom 17 type 2 force = 0.00025056 0.00010094 -0.00012236 atom 18 type 2 force = -0.00011540 0.00014629 -0.00001905 atom 19 type 2 force = -0.00002766 0.00073384 0.00012473 atom 20 type 2 force = -0.00023398 -0.00019092 -0.00013387 atom 21 type 2 force = -0.00018529 -0.00003573 0.00022314 atom 22 type 2 force = 0.00015611 -0.00131520 0.00043726 atom 23 type 2 force = -0.00007773 0.00002002 -0.00018544 atom 24 type 2 force = -0.00002251 0.00013568 -0.00004145 atom 25 type 2 force = 0.00003244 0.00082029 -0.00014107 atom 26 type 2 force = 0.00035580 -0.00016361 0.00056111 atom 27 type 2 force = 0.00001575 -0.00027861 -0.00008348 atom 28 type 2 force = 0.00016671 0.00024968 0.00028898 Total force = 0.004593 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.71 0.00000290 -0.00000001 0.00000043 0.43 0.00 0.06 -0.00000001 0.00001140 0.00000040 0.00 1.68 0.06 0.00000043 0.00000040 0.00000027 0.06 0.06 0.04 Entering Dynamics; it = 105 time = 0.15101 pico-seconds new lattice vectors (alat unit) : 1.039920292 0.000013796 0.000048124 0.000016599 1.294254976 0.000011410 0.000079088 0.000015584 1.722027392 new unit-cell volume = 2177.7437 (a.u.)^3 new positions in cryst coord C 0.641429930 0.452015490 0.624990874 C 0.858607346 0.548240522 0.124880031 C 0.358431689 0.951945443 0.875101047 C 0.141420629 0.048449365 0.375205152 N 0.863568908 0.583830263 0.625350503 N 0.636543217 0.416313780 0.125377381 N 0.136379300 0.083805686 0.874728650 N 0.363439945 0.916542556 0.374690634 O 0.010403672 0.571833579 0.518346835 O 0.887472491 0.702142730 0.730813186 O 0.489657722 0.428178265 0.018415457 O 0.612663965 0.298030810 0.230884774 O 0.989538195 0.071882126 0.981708317 O 0.112528621 0.202109124 0.769253526 O 0.510227857 0.928233510 0.481701844 O 0.387304031 0.798355168 0.269127458 H 0.584812840 0.428093004 0.740995028 H 0.496651283 0.533025057 0.563588040 H 0.688079978 0.313985849 0.566828808 H 0.915400671 0.572179539 0.240859634 H 0.003351684 0.467360454 0.063364995 H 0.811715096 0.686441476 0.066761351 H 0.415173497 0.928134764 0.759054037 H 0.503254589 0.032787165 0.936594072 H 0.311667693 0.813856515 0.933120826 H 0.084424420 0.072448760 0.259250649 H 0.996670219 0.967705359 0.436862728 H 0.188475996 0.186585060 0.433335345 new positions in cart coord (alat unit) C 0.667092932 0.585041886 1.076287430 C 0.892902179 0.709576815 0.215094409 C 0.372825398 1.232078709 1.506976084 C 0.147096660 0.062713630 0.646120908 N 0.898101980 0.755646883 1.076918916 N 0.661971034 0.538826917 0.215938668 N 0.141894173 0.108481440 1.506314216 N 0.377993421 1.186250617 0.645255483 O 0.010869476 0.740106676 0.892614473 O 0.922970105 0.908775354 1.258531045 O 0.509213565 0.554178892 0.031740371 O 0.637144897 0.385739910 0.397622789 O 1.029119683 0.093062749 1.690577053 O 0.117084990 0.261594280 1.324683364 O 0.530649807 1.201385385 0.829538915 O 0.402799858 1.033284687 0.463472602 H 0.608224449 0.554081117 1.276046763 H 0.516531168 0.689885967 0.970544025 H 0.715598373 0.406396074 0.976131430 H 0.951972280 0.740562598 0.414817469 H 0.003498253 0.604884627 0.109121752 H 0.844135675 0.888442535 0.115011770 H 0.431822782 1.201260594 1.307142413 H 0.523419277 0.042456490 1.612865240 H 0.324196866 1.053356686 1.606883906 H 0.087816374 0.093772373 0.446441609 H 1.036508199 1.252478035 0.752348589 H 0.196037382 0.241497996 0.746226532 Ekin = 0.00094362 Ryd T = 11.4 K Etot = -393.60604159 second order charge density extrapolation NEW K-POINTS 0.2403938 0.1931570 0.1451649 0.5000000 0.2404072 0.1931595 -0.1451905 0.5000000 0.2403989 -0.1931657 0.1451684 0.5000000 0.2404123 -0.1931631 -0.1451870 0.5000000 extrapolated charge 96.09451, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3440.23 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.92E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3442.59 secs total energy = -393.60661086 ryd estimated scf accuracy < 0.00028838 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.00E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3444.95 secs total energy = -393.60697955 ryd estimated scf accuracy < 0.00088736 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.00E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3446.60 secs total energy = -393.60702277 ryd estimated scf accuracy < 0.00011155 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3447.82 secs total energy = -393.60701295 ryd estimated scf accuracy < 0.00003666 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.82E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3449.65 secs total energy = -393.60702010 ryd estimated scf accuracy < 0.00000201 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.09E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3451.13 secs total energy = -393.60701986 ryd estimated scf accuracy < 0.00000147 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3452.54 secs total energy = -393.60701952 ryd estimated scf accuracy < 0.00000068 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.10E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3454.51 secs total energy = -393.60701978 ryd estimated scf accuracy < 0.00000017 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.78E-10, avg # of iterations = 2.5 total cpu time spent up to now is 3455.87 secs total energy = -393.60701973 ryd estimated scf accuracy < 0.00000014 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3457.38 secs total energy = -393.60701973 ryd estimated scf accuracy < 0.00000003 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.97E-11, avg # of iterations = 2.2 total cpu time spent up to now is 3458.77 secs total energy = -393.60701973 ryd estimated scf accuracy < 0.00000001 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3460.30 secs total energy = -393.60701973 ryd estimated scf accuracy < 2.1E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.15E-12, avg # of iterations = 2.0 total cpu time spent up to now is 3461.67 secs total energy = -393.60701973 ryd estimated scf accuracy < 8.6E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.97E-13, avg # of iterations = 2.8 total cpu time spent up to now is 3463.42 secs total energy = -393.60701973 ryd estimated scf accuracy < 2.0E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.06E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3465.25 secs total energy = -393.60701973 ryd estimated scf accuracy < 2.4E-11 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.48E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3467.28 secs End of self-consistent calculation ! total energy = -393.60701973 ryd estimated scf accuracy < 4.8E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00067336 0.00200232 -0.00021822 atom 2 type 1 force = -0.00105302 -0.00079085 -0.00037119 atom 3 type 1 force = -0.00027241 0.00189780 -0.00049165 atom 4 type 1 force = 0.00068794 -0.00057241 0.00055571 atom 5 type 3 force = 0.00041214 -0.00066347 -0.00011539 atom 6 type 3 force = -0.00056941 0.00052743 0.00004193 atom 7 type 3 force = -0.00027834 -0.00051798 -0.00009930 atom 8 type 3 force = 0.00030732 0.00026057 -0.00021283 atom 9 type 4 force = -0.00021676 0.00016599 0.00054538 atom 10 type 4 force = 0.00006917 -0.00070412 0.00007782 atom 11 type 4 force = 0.00016047 -0.00006803 0.00034975 atom 12 type 4 force = 0.00006576 0.00096686 -0.00004233 atom 13 type 4 force = -0.00002092 0.00001379 -0.00019388 atom 14 type 4 force = -0.00007571 -0.00061029 -0.00018908 atom 15 type 4 force = 0.00000210 -0.00007428 -0.00027266 atom 16 type 4 force = 0.00012314 0.00075361 -0.00004414 atom 17 type 2 force = 0.00015836 0.00011620 0.00001441 atom 18 type 2 force = 0.00025010 -0.00006100 0.00025988 atom 19 type 2 force = 0.00021188 0.00019179 -0.00023630 atom 20 type 2 force = -0.00021640 -0.00016926 -0.00012572 atom 21 type 2 force = -0.00019152 0.00000997 0.00016672 atom 22 type 2 force = 0.00007313 -0.00142237 0.00037741 atom 23 type 2 force = -0.00031690 0.00018983 0.00052881 atom 24 type 2 force = -0.00035845 -0.00005086 -0.00024682 atom 25 type 2 force = -0.00024775 0.00006121 0.00035982 atom 26 type 2 force = 0.00035235 -0.00026915 0.00033239 atom 27 type 2 force = 0.00040995 0.00001180 -0.00035565 atom 28 type 2 force = -0.00013955 -0.00119509 -0.00039484 Total force = 0.004683 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.58 0.00000181 -0.00000033 -0.00000008 0.27 -0.05 -0.01 -0.00000033 0.00001056 0.00000006 -0.05 1.55 0.01 -0.00000008 0.00000006 -0.00000054 -0.01 0.01 -0.08 Entering Dynamics; it = 106 time = 0.15246 pico-seconds new lattice vectors (alat unit) : 1.040046630 0.000013013 0.000047821 0.000015657 1.295136495 0.000011754 0.000078588 0.000016055 1.721812640 new unit-cell volume = 2179.2199 (a.u.)^3 new positions in cryst coord C 0.641462191 0.452094906 0.624984434 C 0.858533460 0.548196026 0.124864488 C 0.358422231 0.952005667 0.875088510 C 0.141465098 0.048421761 0.375228016 N 0.863581171 0.583814251 0.625348194 N 0.636518089 0.416332069 0.125378336 N 0.136353057 0.083766696 0.874723228 N 0.363463431 0.916558721 0.374680775 O 0.010392097 0.571840665 0.518364427 O 0.887487803 0.702023212 0.730824054 O 0.489668759 0.428174723 0.018429581 O 0.612675479 0.298161102 0.230880050 O 0.989532978 0.071884888 0.981679146 O 0.112506988 0.201976965 0.769220618 O 0.510228110 0.928223479 0.481673403 O 0.387327076 0.798464450 0.269122431 H 0.584927920 0.428161627 0.741002879 H 0.496669228 0.533020013 0.563598324 H 0.688155835 0.314030176 0.566776775 H 0.915277833 0.572102936 0.240816554 H 0.003268135 0.467364606 0.063408273 H 0.811725949 0.686249870 0.066798750 H 0.415150719 0.928146074 0.759080042 H 0.503215553 0.032780873 0.936578094 H 0.311651278 0.813848930 0.933136139 H 0.084491015 0.072406531 0.259286382 H 0.996718301 0.967710166 0.436838219 H 0.188463383 0.186513370 0.433315558 new positions in cart coord (alat unit) C 0.667206785 0.585542993 1.076142087 C 0.892933227 0.710001856 0.215040753 C 0.372859511 1.232995995 1.506766789 C 0.147160545 0.062720654 0.646079675 N 0.898222973 0.756140420 1.076780584 N 0.662024865 0.539217152 0.215913337 N 0.141883592 0.108505123 1.506117016 N 0.378062713 1.187079394 0.645158249 O 0.010857956 0.740620171 0.892533640 O 0.923097125 0.909239163 1.258392786 O 0.509286495 0.554551377 0.031760735 O 0.637233880 0.386171004 0.397564991 O 1.029238713 0.093129379 1.690315728 O 0.117076128 0.261601552 1.324461538 O 0.530713414 1.202190476 0.829386664 O 0.402871871 1.034129809 0.463406311 H 0.608417250 0.554547256 1.275901128 H 0.516611794 0.690349183 0.970440735 H 0.715763616 0.406729996 0.975920014 H 0.951959509 0.740967167 0.414691481 H 0.003411314 0.605302018 0.109182815 H 0.844248832 0.888798886 0.115061816 H 0.431850293 1.202093442 1.307024375 H 0.523441757 0.042477289 1.612636450 H 0.324217937 1.054064487 1.606710069 H 0.087896106 0.093781604 0.446447462 H 1.036682992 1.253336736 0.752212605 H 0.196047680 0.241569681 0.746099409 Ekin = 0.00094710 Ryd T = 11.3 K Etot = -393.60607263 second order charge density extrapolation NEW K-POINTS 0.2403647 0.1930256 0.1451831 0.5000000 0.2403781 0.1930283 -0.1452086 0.5000000 0.2403696 -0.1930341 0.1451866 0.5000000 0.2403829 -0.1930314 -0.1452050 0.5000000 extrapolated charge 96.04385, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3472.95 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3475.34 secs total energy = -393.60697047 ryd estimated scf accuracy < 0.00005709 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3477.68 secs total energy = -393.60704334 ryd estimated scf accuracy < 0.00017776 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3479.34 secs total energy = -393.60704782 ryd estimated scf accuracy < 0.00002253 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3480.99 secs total energy = -393.60705099 ryd estimated scf accuracy < 0.00000094 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.75E-10, avg # of iterations = 4.0 total cpu time spent up to now is 3483.22 secs total energy = -393.60705125 ryd estimated scf accuracy < 0.00000023 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.39E-10, avg # of iterations = 4.0 total cpu time spent up to now is 3484.97 secs total energy = -393.60705129 ryd estimated scf accuracy < 0.00000007 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.13E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3486.86 secs total energy = -393.60705130 ryd estimated scf accuracy < 9.7E-09 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.01E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3489.01 secs total energy = -393.60705130 ryd estimated scf accuracy < 5.6E-09 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.80E-12, avg # of iterations = 4.0 total cpu time spent up to now is 3490.74 secs total energy = -393.60705130 ryd estimated scf accuracy < 2.2E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.26E-12, avg # of iterations = 4.0 total cpu time spent up to now is 3492.47 secs total energy = -393.60705131 ryd estimated scf accuracy < 8.5E-11 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.84E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3494.66 secs total energy = -393.60705131 ryd estimated scf accuracy < 2.1E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.14E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3496.42 secs End of self-consistent calculation ! total energy = -393.60705131 ryd estimated scf accuracy < 4.8E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00104321 0.00089861 -0.00075255 atom 2 type 1 force = -0.00106341 -0.00140808 -0.00018002 atom 3 type 1 force = -0.00083696 0.00074366 0.00049837 atom 4 type 1 force = 0.00081920 -0.00065419 0.00051507 atom 5 type 3 force = 0.00013832 -0.00074658 0.00003956 atom 6 type 3 force = -0.00020600 0.00094131 -0.00008226 atom 7 type 3 force = 0.00006152 -0.00048407 -0.00058269 atom 8 type 3 force = 0.00001309 0.00059189 -0.00018160 atom 9 type 4 force = 0.00013870 0.00007616 0.00002715 atom 10 type 4 force = 0.00001308 -0.00047744 0.00038379 atom 11 type 4 force = -0.00026479 -0.00001018 -0.00018332 atom 12 type 4 force = 0.00001918 0.00046247 0.00055073 atom 13 type 4 force = -0.00030919 -0.00010821 0.00031200 atom 14 type 4 force = 0.00002153 -0.00057833 -0.00026116 atom 15 type 4 force = 0.00036072 0.00003384 0.00026045 atom 16 type 4 force = -0.00001766 0.00047931 -0.00047956 atom 17 type 2 force = 0.00008440 0.00009409 0.00012138 atom 18 type 2 force = 0.00021089 -0.00001524 0.00019566 atom 19 type 2 force = -0.00007655 0.00124880 0.00031114 atom 20 type 2 force = -0.00005413 -0.00007898 0.00043601 atom 21 type 2 force = 0.00000341 -0.00011656 -0.00004674 atom 22 type 2 force = -0.00017785 -0.00077537 -0.00009130 atom 23 type 2 force = -0.00022213 0.00022253 0.00001180 atom 24 type 2 force = -0.00027167 0.00000686 -0.00013579 atom 25 type 2 force = 0.00002002 0.00122094 -0.00016374 atom 26 type 2 force = 0.00026514 -0.00024405 -0.00002243 atom 27 type 2 force = 0.00034271 -0.00001433 -0.00020895 atom 28 type 2 force = -0.00005478 -0.00130885 -0.00029102 Total force = 0.004435 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.79 0.00000287 -0.00000012 0.00000042 0.42 -0.02 0.06 -0.00000012 0.00000957 -0.00000019 -0.02 1.41 -0.03 0.00000042 -0.00000019 0.00000366 0.06 -0.03 0.54 Entering Dynamics; it = 107 time = 0.15391 pico-seconds new lattice vectors (alat unit) : 1.040176320 0.000012123 0.000048155 0.000014586 1.296027040 0.000011510 0.000079139 0.000015721 1.721815217 new unit-cell volume = 2180.9935 (a.u.)^3 new positions in cryst coord C 0.641526470 0.452137004 0.624956177 C 0.858470552 0.548128822 0.124858199 C 0.358385259 0.952029796 0.875102347 C 0.141518950 0.048387505 0.375248402 N 0.863585743 0.583793045 0.625349149 N 0.636511334 0.416358758 0.125376512 N 0.136356771 0.083746483 0.874704174 N 0.363463658 0.916580831 0.374675727 O 0.010392878 0.571840772 0.518364161 O 0.887490455 0.701945605 0.730874879 O 0.489667524 0.428174746 0.018428922 O 0.612678049 0.298208457 0.230926922 O 0.989531751 0.071884524 0.981680024 O 0.112513590 0.201850817 0.769174746 O 0.510229566 0.928223656 0.481674203 O 0.387324049 0.798520218 0.269077102 H 0.584987660 0.428215327 0.741057031 H 0.496708071 0.533018330 0.563619833 H 0.688143269 0.314147382 0.566801508 H 0.915277847 0.572101106 0.240834656 H 0.003271437 0.467358472 0.063404851 H 0.811653529 0.686020051 0.066773011 H 0.415110625 0.928179930 0.759076374 H 0.503147398 0.032783062 0.936558161 H 0.311656969 0.813932177 0.933124178 H 0.084575196 0.072343796 0.259278571 H 0.996804812 0.967706854 0.436807362 H 0.188455668 0.186337885 0.433287406 new positions in cart coord (alat unit) C 0.667356695 0.585999384 1.076095153 C 0.892978616 0.710402145 0.215030396 C 0.372867000 1.233874461 1.506792753 C 0.147235064 0.062719129 0.646115781 N 0.898339445 0.756631872 1.076783987 N 0.662100012 0.539621896 0.215910629 N 0.141905529 0.108553110 1.506086488 N 0.378109311 1.187923838 0.645150420 O 0.010859789 0.741129378 0.892534383 O 0.923214634 0.909762734 1.258482304 O 0.509348267 0.554932275 0.031759707 O 0.637315823 0.386497281 0.397646425 O 1.029366232 0.093191715 1.690320083 O 0.117097788 0.261617573 1.324384523 O 0.530780370 1.203016716 0.829389227 O 0.402918246 1.034912721 0.463328892 H 0.608555203 0.554997384 1.275996372 H 0.516716352 0.690821051 0.970479259 H 0.715839771 0.407160754 0.975964215 H 0.952077746 0.741473385 0.414723436 H 0.003414706 0.605710254 0.109176974 H 0.844278072 0.889111425 0.115017768 H 0.431861853 1.202963253 1.307019925 H 0.523436605 0.042508558 1.612604699 H 0.324263917 1.054896558 1.606691785 H 0.087994690 0.093764617 0.446434694 H 1.036901444 1.254193201 0.752160703 H 0.196064131 0.241508033 0.746052069 Ekin = 0.00085208 Ryd T = 11.3 K Etot = -393.60619923 second order charge density extrapolation NEW K-POINTS 0.2403349 0.1928932 0.1451828 0.5000000 0.2403483 0.1928958 -0.1452084 0.5000000 0.2403394 -0.1929012 0.1451863 0.5000000 0.2403528 -0.1928986 -0.1452049 0.5000000 extrapolated charge 96.07257, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3501.85 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3504.23 secs total energy = -393.60683462 ryd estimated scf accuracy < 0.00018139 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3506.57 secs total energy = -393.60705418 ryd estimated scf accuracy < 0.00054170 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3508.27 secs total energy = -393.60708737 ryd estimated scf accuracy < 0.00006320 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.58E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3509.49 secs total energy = -393.60707613 ryd estimated scf accuracy < 0.00002735 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.85E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3511.35 secs total energy = -393.60708224 ryd estimated scf accuracy < 0.00000041 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.30E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3513.34 secs total energy = -393.60708235 ryd estimated scf accuracy < 0.00000009 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.82E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3515.42 secs total energy = -393.60708235 ryd estimated scf accuracy < 0.00000009 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.52E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3517.17 secs total energy = -393.60708236 ryd estimated scf accuracy < 0.00000005 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.06E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3518.88 secs total energy = -393.60708237 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.15E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3520.36 secs total energy = -393.60708236 ryd estimated scf accuracy < 0.00000001 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.29E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3522.10 secs total energy = -393.60708237 ryd estimated scf accuracy < 4.6E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.82E-13, avg # of iterations = 4.0 total cpu time spent up to now is 3523.80 secs total energy = -393.60708237 ryd estimated scf accuracy < 1.4E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.43E-13, avg # of iterations = 2.2 total cpu time spent up to now is 3525.43 secs total energy = -393.60708237 ryd estimated scf accuracy < 2.8E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.93E-14, avg # of iterations = 3.8 total cpu time spent up to now is 3527.39 secs total energy = -393.60708237 ryd estimated scf accuracy < 1.0E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.08E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3529.10 secs End of self-consistent calculation ! total energy = -393.60708237 ryd estimated scf accuracy < 1.5E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00064662 0.00105349 0.00049642 atom 2 type 1 force = -0.00054822 -0.00172149 0.00024851 atom 3 type 1 force = -0.00086035 0.00077168 0.00011190 atom 4 type 1 force = 0.00075479 -0.00122833 -0.00037992 atom 5 type 3 force = 0.00042395 -0.00027341 0.00050843 atom 6 type 3 force = -0.00044042 0.00006621 0.00075670 atom 7 type 3 force = -0.00025800 -0.00061108 -0.00033261 atom 8 type 3 force = 0.00039690 0.00003479 -0.00063156 atom 9 type 4 force = 0.00002594 0.00016406 0.00024475 atom 10 type 4 force = -0.00013105 -0.00115301 -0.00044836 atom 11 type 4 force = -0.00012921 -0.00005036 0.00002940 atom 12 type 4 force = 0.00014470 0.00133105 -0.00047749 atom 13 type 4 force = -0.00001053 -0.00000171 -0.00009592 atom 14 type 4 force = 0.00006478 -0.00071471 -0.00002255 atom 15 type 4 force = 0.00016456 -0.00004185 -0.00004484 atom 16 type 4 force = -0.00018483 0.00123504 0.00041323 atom 17 type 2 force = 0.00030869 0.00022250 -0.00072782 atom 18 type 2 force = 0.00021018 -0.00002653 0.00014550 atom 19 type 2 force = 0.00007030 0.00110995 0.00011845 atom 20 type 2 force = -0.00025249 -0.00019755 -0.00001765 atom 21 type 2 force = -0.00027318 0.00000643 0.00012613 atom 22 type 2 force = -0.00025214 -0.00044548 -0.00025820 atom 23 type 2 force = -0.00026301 0.00025760 0.00018570 atom 24 type 2 force = -0.00017390 0.00000449 -0.00004216 atom 25 type 2 force = -0.00003886 0.00135204 -0.00012751 atom 26 type 2 force = 0.00029228 -0.00025754 0.00019581 atom 27 type 2 force = 0.00014452 -0.00010306 -0.00005363 atom 28 type 2 force = 0.00016797 -0.00078323 0.00007929 Total force = 0.004739 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.45 0.00000215 0.00000011 0.00000073 0.32 0.02 0.11 0.00000011 0.00000795 -0.00000044 0.02 1.17 -0.07 0.00000073 -0.00000044 -0.00000095 0.11 -0.07 -0.14 Entering Dynamics; it = 108 time = 0.15536 pico-seconds new lattice vectors (alat unit) : 1.040308518 0.000012563 0.000049067 0.000015116 1.296925059 0.000011192 0.000080637 0.000015286 1.721814696 new unit-cell volume = 2182.7815 (a.u.)^3 new positions in cryst coord C 0.641557720 0.452178496 0.624971982 C 0.858437755 0.548044531 0.124867754 C 0.358341453 0.952061161 0.875105478 C 0.141551797 0.048344052 0.375237636 N 0.863596943 0.583787969 0.625357356 N 0.636506948 0.416358391 0.125381370 N 0.136342901 0.083720935 0.874693839 N 0.363470898 0.916580714 0.374668880 O 0.010392881 0.571841444 0.518364968 O 0.887483374 0.701897075 0.730860046 O 0.489666009 0.428174196 0.018429279 O 0.612681919 0.298236539 0.230918827 O 0.989532020 0.071884607 0.981679600 O 0.112529095 0.201720131 0.769171630 O 0.510231357 0.928223186 0.481673689 O 0.387316984 0.798557368 0.269086971 H 0.585006092 0.428225526 0.741027666 H 0.496771259 0.533011787 0.563645793 H 0.688161900 0.314351192 0.566816201 H 0.915253800 0.572086472 0.240829383 H 0.003250504 0.467360376 0.063411127 H 0.811506377 0.685819226 0.066681017 H 0.415054589 0.928223798 0.759101693 H 0.503058490 0.032784887 0.936545803 H 0.311649336 0.814120183 0.933111276 H 0.084667299 0.072279069 0.259317815 H 0.996883211 0.967658996 0.436790544 H 0.188520120 0.186117941 0.433308352 new positions in cart coord (alat unit) C 0.667475193 0.586459237 1.076122483 C 0.893058463 0.710785379 0.215047389 C 0.372870624 1.234769857 1.506797711 C 0.147288530 0.062706127 0.646097162 N 0.898466508 0.757149655 1.076798393 N 0.662180004 0.539995544 0.215919377 N 0.141910480 0.108594862 1.506068334 N 0.378165939 1.188746791 0.645138476 O 0.010862246 0.741643553 0.892535330 O 0.923326058 0.910330227 1.258456971 O 0.509411679 0.555316278 0.031760623 O 0.637401348 0.386801669 0.397632830 O 1.029498837 0.093256387 1.690319720 O 0.117130050 0.261629064 1.324378795 O 0.530850900 1.203849684 0.829388261 O 0.402962927 1.035678041 0.463345844 H 0.608653049 0.555395093 1.275945823 H 0.516848880 0.691291201 0.970523950 H 0.715951145 0.407707249 0.975989749 H 0.952174392 0.741968462 0.414714883 H 0.003393705 0.606132393 0.109187600 H 0.844232740 0.889467355 0.114859849 H 0.431860068 1.203853523 1.307063205 H 0.523412049 0.042540178 1.612583378 H 0.324299009 1.055871046 1.606669111 H 0.088102116 0.093745563 0.446502188 H 1.037115945 1.255000402 0.752132121 H 0.196156841 0.241390014 0.746088022 Ekin = 0.00083511 Ryd T = 11.2 K Etot = -393.60624725 second order charge density extrapolation NEW K-POINTS 0.2403042 0.1927596 0.1451827 0.5000000 0.2403178 0.1927621 -0.1452086 0.5000000 0.2403088 -0.1927677 0.1451861 0.5000000 0.2403225 -0.1927652 -0.1452052 0.5000000 extrapolated charge 96.07846, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3534.73 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.80E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3537.10 secs total energy = -393.60684794 ryd estimated scf accuracy < 0.00017562 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.83E-07, avg # of iterations = 4.0 total cpu time spent up to now is 3539.69 secs total energy = -393.60709146 ryd estimated scf accuracy < 0.00059555 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.83E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3541.33 secs total energy = -393.60712183 ryd estimated scf accuracy < 0.00008107 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.45E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3542.56 secs total energy = -393.60710661 ryd estimated scf accuracy < 0.00003732 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.89E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3544.37 secs total energy = -393.60711373 ryd estimated scf accuracy < 0.00000077 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.00E-10, avg # of iterations = 3.8 total cpu time spent up to now is 3546.46 secs total energy = -393.60711406 ryd estimated scf accuracy < 0.00000013 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3548.27 secs total energy = -393.60711405 ryd estimated scf accuracy < 0.00000010 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 4.0 total cpu time spent up to now is 3549.98 secs total energy = -393.60711405 ryd estimated scf accuracy < 0.00000006 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.78E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3551.60 secs total energy = -393.60711405 ryd estimated scf accuracy < 0.00000001 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.29E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3553.30 secs total energy = -393.60711406 ryd estimated scf accuracy < 2.5E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.64E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3554.88 secs total energy = -393.60711406 ryd estimated scf accuracy < 4.3E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.43E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3556.58 secs total energy = -393.60711406 ryd estimated scf accuracy < 9.2E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.60E-14, avg # of iterations = 3.0 total cpu time spent up to now is 3558.33 secs total energy = -393.60711406 ryd estimated scf accuracy < 4.9E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.06E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3560.09 secs total energy = -393.60711406 ryd estimated scf accuracy < 1.1E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.14E-14, avg # of iterations = 3.0 total cpu time spent up to now is 3561.83 secs End of self-consistent calculation ! total energy = -393.60711406 ryd estimated scf accuracy < 1.1E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00078726 0.00154871 0.00033157 atom 2 type 1 force = -0.00078290 -0.00122673 -0.00022286 atom 3 type 1 force = -0.00089579 0.00131756 0.00001776 atom 4 type 1 force = 0.00098010 -0.00187753 0.00012991 atom 5 type 3 force = 0.00046004 -0.00031989 0.00041107 atom 6 type 3 force = -0.00056616 -0.00025720 0.00083772 atom 7 type 3 force = -0.00026896 -0.00091601 0.00002993 atom 8 type 3 force = 0.00054900 -0.00002444 -0.00057733 atom 9 type 4 force = -0.00011801 0.00014107 0.00037875 atom 10 type 4 force = -0.00016984 -0.00120202 -0.00043595 atom 11 type 4 force = 0.00003315 -0.00003612 0.00020990 atom 12 type 4 force = 0.00019808 0.00157877 -0.00068241 atom 13 type 4 force = 0.00007475 0.00000891 -0.00019782 atom 14 type 4 force = 0.00000931 -0.00044714 -0.00029469 atom 15 type 4 force = 0.00000648 -0.00004980 -0.00021788 atom 16 type 4 force = -0.00024869 0.00139025 0.00053984 atom 17 type 2 force = 0.00025971 0.00022547 -0.00032159 atom 18 type 2 force = 0.00013524 0.00001879 0.00009770 atom 19 type 2 force = 0.00021349 0.00069934 -0.00013080 atom 20 type 2 force = -0.00029665 -0.00019970 0.00000699 atom 21 type 2 force = -0.00030845 -0.00002755 0.00016345 atom 22 type 2 force = -0.00003791 -0.00087106 0.00009502 atom 23 type 2 force = -0.00019416 0.00022536 -0.00006166 atom 24 type 2 force = -0.00007486 0.00003351 0.00001792 atom 25 type 2 force = -0.00020436 0.00087852 0.00016493 atom 26 type 2 force = 0.00009711 -0.00013237 -0.00041157 atom 27 type 2 force = 0.00014815 -0.00001306 -0.00009859 atom 28 type 2 force = 0.00021486 -0.00046565 0.00022072 Total force = 0.005129 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.45 0.00000140 0.00000016 0.00000066 0.21 0.02 0.10 0.00000016 0.00000800 -0.00000032 0.02 1.18 -0.05 0.00000066 -0.00000032 -0.00000032 0.10 -0.05 -0.05 Entering Dynamics; it = 109 time = 0.15682 pico-seconds new lattice vectors (alat unit) : 1.040442351 0.000012722 0.000050505 0.000015307 1.297830605 0.000010646 0.000083001 0.000014541 1.721814472 new unit-cell volume = 2184.5863 (a.u.)^3 new positions in cryst coord C 0.641592629 0.452233542 0.624980694 C 0.858376004 0.547968943 0.124856792 C 0.358302383 0.952107601 0.875105871 C 0.141588303 0.048287974 0.375240951 N 0.863612335 0.583779390 0.625365584 N 0.636498163 0.416354951 0.125389153 N 0.136331532 0.083689799 0.874694858 N 0.363483906 0.916580207 0.374660759 O 0.010391649 0.571842465 0.518367157 O 0.887473601 0.701842328 0.730844926 O 0.489666414 0.428173999 0.018430308 O 0.612687459 0.298271647 0.230907272 O 0.989532781 0.071884680 0.981678458 O 0.112531421 0.201630134 0.769122546 O 0.510231261 0.928222788 0.481672289 O 0.387307246 0.798600562 0.269099750 H 0.585060235 0.428263774 0.740990493 H 0.496844474 0.533020729 0.563677854 H 0.688255485 0.314584387 0.566779978 H 0.915200225 0.572057949 0.240830376 H 0.003200665 0.467356403 0.063427271 H 0.811496278 0.685562748 0.066705162 H 0.414993409 0.928281176 0.759087339 H 0.502984451 0.032812464 0.936557359 H 0.311575962 0.814356816 0.933148596 H 0.084668828 0.072275625 0.259299979 H 0.996967402 0.967654615 0.436756226 H 0.188645956 0.185906410 0.433387431 new positions in cart coord (alat unit) C 0.667598939 0.586939781 1.076138021 C 0.893109499 0.711183601 0.215029418 C 0.372880182 1.235691667 1.506798186 C 0.147346351 0.062676868 0.646102966 N 0.898599690 0.757666840 1.076813344 N 0.662256426 0.540368119 0.215933438 N 0.141918981 0.108629636 1.506070041 N 0.378229177 1.189575916 0.645124434 O 0.010863690 0.742162323 0.892538686 O 0.923436524 0.910894371 1.258431665 O 0.509477758 0.555703817 0.031762861 O 0.637489711 0.387117224 0.397613603 O 1.029634394 0.093321001 1.690318919 O 0.117149381 0.261694374 1.324294160 O 0.530920400 1.204689438 0.829385970 O 0.403005421 1.036457091 0.463367907 H 0.608789505 0.555832051 1.275882262 H 0.516992977 0.691785132 0.970579455 H 0.716142014 0.408294243 0.975928078 H 0.952241819 0.742449460 0.414717539 H 0.003342525 0.606550406 0.109215130 H 0.844331126 0.889755610 0.114902197 H 0.431853932 1.204768037 1.307038408 H 0.523404562 0.042605037 1.612603768 H 0.324266743 1.056914732 1.606733164 H 0.088115663 0.093806366 0.446471501 H 1.037338170 1.255870808 0.752073845 H 0.196314059 0.241283730 0.746224257 Ekin = 0.00082445 Ryd T = 11.1 K Etot = -393.60628961 second order charge density extrapolation NEW K-POINTS 0.2402730 0.1926251 0.1451825 0.5000000 0.2402871 0.1926275 -0.1452089 0.5000000 0.2402777 -0.1926332 0.1451857 0.5000000 0.2402918 -0.1926308 -0.1452056 0.5000000 extrapolated charge 96.07902, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3567.26 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3569.64 secs total energy = -393.60686946 ryd estimated scf accuracy < 0.00019007 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3571.98 secs total energy = -393.60712073 ryd estimated scf accuracy < 0.00060987 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3573.63 secs total energy = -393.60715173 ryd estimated scf accuracy < 0.00007927 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.26E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3574.85 secs total energy = -393.60714024 ryd estimated scf accuracy < 0.00003183 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.32E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3576.67 secs total energy = -393.60714637 ryd estimated scf accuracy < 0.00000096 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3578.38 secs total energy = -393.60714644 ryd estimated scf accuracy < 0.00000022 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.25E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3580.23 secs total energy = -393.60714647 ryd estimated scf accuracy < 0.00000007 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.38E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3582.21 secs total energy = -393.60714648 ryd estimated scf accuracy < 0.00000006 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.15E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3583.84 secs total energy = -393.60714647 ryd estimated scf accuracy < 0.00000004 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.04E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3585.38 secs total energy = -393.60714648 ryd estimated scf accuracy < 4.8E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.98E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3586.97 secs total energy = -393.60714648 ryd estimated scf accuracy < 1.2E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.22E-12, avg # of iterations = 2.0 total cpu time spent up to now is 3588.38 secs total energy = -393.60714648 ryd estimated scf accuracy < 4.1E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.22E-13, avg # of iterations = 2.5 total cpu time spent up to now is 3589.96 secs total energy = -393.60714648 ryd estimated scf accuracy < 1.1E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.20E-13, avg # of iterations = 3.5 total cpu time spent up to now is 3591.83 secs End of self-consistent calculation ! total energy = -393.60714648 ryd estimated scf accuracy < 8.3E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): ------=_Part_2444_15345920.1138314338369-- From xcrysden@democritos.it Fri Jan 27 15:33:14 2006 From: xcrysden@democritos.it (Nichols A. Romero) Date: Fri, 27 Jan 2006 10:33:14 -0500 Subject: [xcrysden] , Message-ID: <6ac064b60601270733j61bb497al819da88ee3ef19b1@mail.gmail.com> Hi, My apologies if this is duplicated in your inbox. Has anyone observed incompatibility problems between PWSCF 3.0 and XCrysDen 1.4.1? For me, it works on some output files, but never consistently. The awk parser seems to either generate an error, or take forever to parse a modest size output file. I am using PWSCF 3.0 and XCrysDen 1.4.1 statically linked binary (linux) from the web site. I execute xcrysden --pw_out filename Thanks, -- Nichols A. Romero, Ph.D. 1613 Denise Dr. Apt. D Forest Hill, MD 21050 443-567-8328 (C) 410-306-0709 (O) From xcrysden@democritos.it Thu Jan 26 22:25:38 2006 From: xcrysden@democritos.it (Nichols A. Romero) Date: Thu, 26 Jan 2006 17:25:38 -0500 Subject: [xcrysden] PWSCF 3.0 and XCrysDen 1.4.1 Message-ID: <6ac064b60601261425w473ed0ddl2e2538fe5969fb1d@mail.gmail.com> ------=_Part_2444_15345920.1138314338369 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Hi, Is there a size limit on the PWSCF output files that XCrysDen can read using the command? xcrysden --pw_out filename I was able to do this succesfully with a file which only had 30 or so relaxation steps. This one has about 100. I see the awk script running in the background when I type 'top'. For the output file which contain only 30 relaxation steps, XCrysDen loaded the data in less than a minute. In this latter case which has about 1000 relaxation steps, the awk script has been running for 30 minutes. Could someone else try this with my output file and see if they could get it to work? I am using PWSCF 3.0 and XCrysDen 1.4.1 statically linked binary (linux) from the web site. Thanks, -- Nichols A. Romero, Ph.D. 1613 Denise Dr. Apt. D Forest Hill, MD 21050 443-567-8328 (C) 410-306-0709 (O) ------=_Part_2444_15345920.1138314338369 Content-Type: application/octet-stream; name=nitromethane_0kbar.out Content-Transfer-Encoding: 7bit Content-Disposition: attachment; filename="nitromethane_0kbar.out" Program PWSCF v.3.0 starts ... Today is 26Jan2006 at 15: 2:28 Parallel version (MPI) Number of processors in use: 16 R & G space division: proc/pool = 16 Ultrasoft (Vanderbilt) Pseudopotentials Current dimensions of program pwscf are: ntypx = 10 npk = 40000 lmax = 3 nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8 Planes per process (thick) : nr3 = 72 npp = 5 ncplane = 1920 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 5 91 3969 5 91 3969 25 553 2 5 91 3969 5 91 3969 25 553 3 5 92 3972 5 92 3972 25 553 4 5 92 3972 5 92 3972 25 553 5 5 92 3972 5 92 3972 25 551 6 5 91 3969 5 91 3969 25 551 7 5 91 3969 5 91 3969 25 551 8 5 91 3969 5 91 3969 25 551 9 4 91 3969 4 91 3969 24 548 10 4 91 3969 4 91 3969 24 548 11 4 91 3969 4 91 3969 24 548 12 4 92 3972 4 92 3972 24 548 13 4 92 3972 4 92 3972 24 548 14 4 93 3969 4 93 3969 24 548 15 4 92 3968 4 92 3968 24 548 16 4 92 3968 4 92 3968 25 553 0 72 1465 63517 72 1465 63517 393 8805 Title: nitromethane bravais-lattice index = 0 lattice parameter (a_0) = 9.7945 a.u. unit-cell volume = 1857.9239 (a.u.)^3 number of atoms/cell = 28 number of atomic types = 4 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry convergence threshold = 1.0E-11 beta = 0.8000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) nstep = 500 celldm(1)= 9.794500 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.203200 0.000000 ) a(3) = ( 0.000000 0.000000 1.643400 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 0.831117 0.000000 ) b(3) = ( 0.000000 0.000000 0.608495 ) PSEUDO 1 is C (US) zval = 4.0 lmax= 2 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 627 points The pseudopotential has 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000 0.000 0.000 PSEUDO 2 is H (US) zval = 1.0 lmax= 1 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 1061 points The pseudopotential has 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000 PSEUDO 3 is N (US) zval = 5.0 lmax= 2 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 1257 points The pseudopotential has 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000 0.000 0.000 PSEUDO 4 is O (US) zval = 6.0 lmax= 2 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 1269 points The pseudopotential has 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000 0.000 0.000 atomic species valence mass pseudopotential C 4.00 12.01070 C ( 1.00) H 1.00 1.00794 H ( 1.00) N 5.00 14.00670 N ( 1.00) O 6.00 15.99940 O ( 1.00) cell mass = 18.55394 AMU No symmetry! Cartesian axes site n. atom positions (a_0 units) 1 C tau( 1) = ( 0.6330000 0.5356646 1.0235095 ) 2 C tau( 2) = ( 0.8670000 0.6675354 0.2018095 ) 3 C tau( 3) = ( 0.3670000 1.1372646 1.4415905 ) 4 C tau( 4) = ( 0.1330000 0.0659354 0.6198905 ) 5 N tau( 5) = ( 0.8626000 0.7055565 1.0272893 ) 6 N tau( 6) = ( 0.6374000 0.4976435 0.2055893 ) 7 N tau( 7) = ( 0.1374000 0.1039565 1.4378107 ) 8 N tau( 8) = ( 0.3626000 1.0992435 0.6161107 ) 9 O tau( 9) = ( 0.0179000 0.6893133 0.8539106 ) 10 O tau( 10) = ( 0.8817000 0.8607693 1.2039548 ) 11 O tau( 11) = ( 0.4821000 0.5138867 0.0322106 ) 12 O tau( 12) = ( 0.6183000 0.3424307 0.3822548 ) 13 O tau( 13) = ( 0.9821000 0.0877133 1.6111894 ) 14 O tau( 14) = ( 0.1183000 0.2591693 1.2611452 ) 15 O tau( 15) = ( 0.5179000 1.1154867 0.7894894 ) 16 O tau( 16) = ( 0.3817000 0.9440307 0.4394452 ) 17 H tau( 17) = ( 0.5755000 0.5031782 1.2198958 ) 18 H tau( 18) = ( 0.4844000 0.6332442 0.9170172 ) 19 H tau( 19) = ( 0.6975000 0.3583130 0.9309861 ) 20 H tau( 20) = ( 0.9245000 0.7000218 0.3981958 ) 21 H tau( 21) = ( 0.0156000 0.5699558 0.0953172 ) 22 H tau( 22) = ( 0.8025000 0.8448870 0.1092861 ) 23 H tau( 23) = ( 0.4245000 1.1047782 1.2452042 ) 24 H tau( 24) = ( 0.5156000 0.0316442 1.5480828 ) 25 H tau( 25) = ( 0.3025000 0.9599130 1.5341139 ) 26 H tau( 26) = ( 0.0755000 0.0984218 0.4235042 ) 27 H tau( 27) = ( 0.9844000 1.1715558 0.7263828 ) 28 H tau( 28) = ( 0.1975000 0.2432870 0.7124139 ) number of k points= 4 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2077793 0.1521236), wk = 0.5000000 k( 2) = ( 0.2500000 0.2077793 -0.1521236), wk = 0.5000000 k( 3) = ( 0.2500000 -0.2077793 0.1521236), wk = 0.5000000 k( 4) = ( 0.2500000 -0.2077793 -0.1521236), wk = 0.5000000 G cutoff = 388.7987 ( 63517 G-vectors) FFT grid: ( 40, 48, 72) nbndx = 192 nbnd = 48 natomwfc = 76 npwx = 495 nelec = 96.00 nkb = 152 ngl = 3969 Initial potential from superposition of free atoms starting charge 94.84529, renormalised to 96.00000 Starting wfc are random total cpu time spent up to now is 3.48 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.5 total cpu time spent up to now is 7.98 secs total energy = -390.80098807 ryd estimated scf accuracy < 7.01636108 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.31E-03, avg # of iterations = 4.0 total cpu time spent up to now is 10.22 secs total energy = -392.01625296 ryd estimated scf accuracy < 6.63232496 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.91E-03, avg # of iterations = 3.0 total cpu time spent up to now is 12.04 secs total energy = -393.51293499 ryd estimated scf accuracy < 0.14846057 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 4.0 total cpu time spent up to now is 14.39 secs total energy = -393.52597534 ryd estimated scf accuracy < 0.19468326 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 4.0 total cpu time spent up to now is 16.37 secs total energy = -393.56598231 ryd estimated scf accuracy < 0.03280146 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.42E-05, avg # of iterations = 3.0 total cpu time spent up to now is 17.99 secs total energy = -393.57141532 ryd estimated scf accuracy < 0.00280696 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.92E-06, avg # of iterations = 3.0 total cpu time spent up to now is 19.86 secs total energy = -393.57196621 ryd estimated scf accuracy < 0.00029173 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.04E-07, avg # of iterations = 4.0 total cpu time spent up to now is 21.93 secs total energy = -393.57200248 ryd estimated scf accuracy < 0.00039963 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.04E-07, avg # of iterations = 4.0 total cpu time spent up to now is 23.62 secs total energy = -393.57206866 ryd estimated scf accuracy < 0.00000870 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.06E-09, avg # of iterations = 3.0 total cpu time spent up to now is 25.47 secs total energy = -393.57207047 ryd estimated scf accuracy < 0.00000082 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.59E-10, avg # of iterations = 4.0 total cpu time spent up to now is 27.62 secs total energy = -393.57207062 ryd estimated scf accuracy < 0.00000048 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.04E-10, avg # of iterations = 4.0 total cpu time spent up to now is 29.36 secs total energy = -393.57207070 ryd estimated scf accuracy < 0.00000019 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.03E-10, avg # of iterations = 4.0 total cpu time spent up to now is 31.10 secs total energy = -393.57207073 ryd estimated scf accuracy < 0.00000001 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.05E-11, avg # of iterations = 4.0 total cpu time spent up to now is 33.32 secs total energy = -393.57207074 ryd estimated scf accuracy < 4.1E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.23E-12, avg # of iterations = 4.0 total cpu time spent up to now is 35.09 secs total energy = -393.57207074 ryd estimated scf accuracy < 1.7E-09 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.81E-12, avg # of iterations = 4.0 total cpu time spent up to now is 36.76 secs total energy = -393.57207074 ryd estimated scf accuracy < 9.1E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.51E-14, avg # of iterations = 4.0 total cpu time spent up to now is 38.81 secs total energy = -393.57207074 ryd estimated scf accuracy < 1.7E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.78E-14, avg # of iterations = 4.0 total cpu time spent up to now is 40.77 secs End of self-consistent calculation ! total energy = -393.57207074 ryd estimated scf accuracy < 5.8E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.03369655 -0.02304801 0.00013397 atom 2 type 1 force = -0.03369654 0.02304799 0.00013402 atom 3 type 1 force = -0.03369656 -0.02304802 -0.00013396 atom 4 type 1 force = 0.03369654 0.02304797 -0.00013403 atom 5 type 3 force = -0.05138958 -0.00412384 0.03104281 atom 6 type 3 force = 0.05138947 0.00412403 0.03104244 atom 7 type 3 force = 0.05138959 -0.00412383 -0.03104284 atom 8 type 3 force = -0.05138945 0.00412394 -0.03104253 atom 9 type 4 force = 0.05455508 -0.01292898 -0.07061673 atom 10 type 4 force = 0.00287450 0.03291686 0.04180699 atom 11 type 4 force = -0.05455511 0.01292893 -0.07061668 atom 12 type 4 force = -0.00287450 -0.03291692 0.04180701 atom 13 type 4 force = -0.05455510 -0.01292898 0.07061673 atom 14 type 4 force = -0.00287450 0.03291686 -0.04180696 atom 15 type 4 force = 0.05455513 0.01292894 0.07061673 atom 16 type 4 force = 0.00287445 -0.03291686 -0.04180703 atom 17 type 2 force = -0.00859867 -0.00108166 0.02027188 atom 18 type 2 force = -0.01757725 0.01122916 -0.01627592 atom 19 type 2 force = -0.01201688 -0.00304037 -0.00490927 atom 20 type 2 force = 0.00859867 0.00108164 0.02027196 atom 21 type 2 force = 0.01757726 -0.01122923 -0.01627586 atom 22 type 2 force = 0.01201686 0.00304044 -0.00490923 atom 23 type 2 force = 0.00859866 -0.00108166 -0.02027185 atom 24 type 2 force = 0.01757724 0.01122915 0.01627593 atom 25 type 2 force = 0.01201687 -0.00304036 0.00490928 atom 26 type 2 force = -0.00859866 0.00108162 -0.02027189 atom 27 type 2 force = -0.01757722 -0.01122919 0.01627582 atom 28 type 2 force = -0.01201689 0.00304038 0.00490919 Total force = 0.265494 Total SCF correction = 0.000007 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 59.80 0.00032261 0.00000000 0.00000000 47.46 0.00 0.00 0.00000000 0.00028573 0.00000000 0.00 42.03 0.00 0.00000000 0.00000000 0.00061126 0.00 0.00 89.92 Parrinello-Rahman Damped Cell-Dynamics Minimization convergence thresholds: EPSE = 0.10E-05 EPSF = 0.10E-02 EPSP = 0.50E+00 Entering Dynamics; it = 1 time = 0.00000 pico-seconds new lattice vectors (alat unit) : 1.000221700 0.000000000 0.000000000 0.000000000 1.203363196 0.000000000 0.000000001 0.000000000 1.643655603 new unit-cell volume = 1858.8769 (a.u.)^3 new positions in cryst coord C 0.633188579 0.445092798 0.622800456 C 0.866811421 0.554907202 0.122800456 C 0.366811421 0.945092798 0.877199544 C 0.133188579 0.054907202 0.377199544 N 0.862353388 0.586383552 0.625190648 N 0.637646612 0.413616448 0.125190647 N 0.137646612 0.086383552 0.874809352 N 0.362353388 0.913616448 0.374809353 O 0.018129196 0.572854856 0.519419475 O 0.881712076 0.715514935 0.732706875 O 0.481870804 0.427145144 0.019419476 O 0.618287924 0.284485065 0.232706875 O 0.981870804 0.072854856 0.980580525 O 0.118287924 0.215514935 0.767293125 O 0.518129196 0.927145144 0.480580525 O 0.381712076 0.784485065 0.267293125 H 0.574926581 0.418140050 0.743122605 H 0.483227827 0.526922373 0.557339545 H 0.696698631 0.297631489 0.566300788 H 0.925073419 0.581859949 0.243122609 H 0.016772174 0.473077624 0.057339547 H 0.803301368 0.702368516 0.066300790 H 0.425073418 0.918140049 0.756877396 H 0.516772173 0.026922372 0.942660455 H 0.303301369 0.797631489 0.933699212 H 0.074926581 0.081859949 0.256877394 H 0.983227829 0.973077626 0.442660451 H 0.196698631 0.202368512 0.433699208 new positions in cart coord (alat unit) C 0.633328957 0.535608292 1.023669460 C 0.867003594 0.667754904 0.201841658 C 0.366892744 1.137289890 1.441813945 C 0.133218107 0.066073306 0.619986143 N 0.862544572 0.705632386 1.027598112 N 0.637787978 0.497730811 0.205770308 N 0.137677129 0.103950788 1.437885293 N 0.362433722 1.099412409 0.616057493 O 0.018133216 0.689352450 0.853746731 O 0.881907552 0.861024339 1.204317761 O 0.481977635 0.514010745 0.031918930 O 0.618424998 0.342338857 0.382489960 O 0.982088485 0.087670853 1.611736674 O 0.118314149 0.259342741 1.261165644 O 0.518244066 1.115692343 0.789908872 O 0.381796702 0.944020455 0.439337842 H 0.575054043 0.503174346 1.221437634 H 0.483334959 0.634078990 0.916074266 H 0.696853090 0.358158780 0.930803464 H 0.925278508 0.700188848 0.399609838 H 0.016775893 0.569284201 0.094246468 H 0.803479460 0.845204422 0.108975666 H 0.425167657 1.104855944 1.244045773 H 0.516886741 0.032397392 1.549409139 H 0.303368611 0.959840378 1.534679941 H 0.074943193 0.098507249 0.422217968 H 0.983445811 1.170965802 0.727581331 H 0.196742239 0.243522819 0.712852134 Ekin = 0.00000000 Ryd T = 0.0 K Etot = -393.57207074 NEW-OLD atomic charge density approx. for the potential NEW K-POINTS 0.2499446 0.2077511 0.1521000 0.5000000 0.2499446 0.2077511 -0.1521000 0.5000000 0.2499446 -0.2077511 0.1521000 0.5000000 0.2499446 -0.2077511 -0.1521000 0.5000000 extrapolated charge 96.04863, renormalised to 96.00000 total cpu time spent up to now is 46.11 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 47.79 secs total energy = -393.57719027 ryd estimated scf accuracy < 0.00134479 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 3.0 total cpu time spent up to now is 49.76 secs total energy = -393.57765400 ryd estimated scf accuracy < 0.00091830 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 51.36 secs total energy = -393.57781580 ryd estimated scf accuracy < 0.00000586 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.11E-09, avg # of iterations = 3.0 total cpu time spent up to now is 53.64 secs total energy = -393.57781906 ryd estimated scf accuracy < 0.00000279 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.90E-09, avg # of iterations = 3.0 total cpu time spent up to now is 55.53 secs total energy = -393.57781967 ryd estimated scf accuracy < 0.00000027 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.80E-10, avg # of iterations = 3.0 total cpu time spent up to now is 57.56 secs total energy = -393.57781971 ryd estimated scf accuracy < 0.00000009 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.56E-11, avg # of iterations = 4.0 total cpu time spent up to now is 59.66 secs total energy = -393.57781972 ryd estimated scf accuracy < 0.00000007 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.95E-11, avg # of iterations = 4.0 total cpu time spent up to now is 61.37 secs total energy = -393.57781973 ryd estimated scf accuracy < 0.00000001 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.05E-11, avg # of iterations = 3.0 total cpu time spent up to now is 63.15 secs total energy = -393.57781974 ryd estimated scf accuracy < 7.1E-11 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.40E-14, avg # of iterations = 3.0 total cpu time spent up to now is 65.24 secs End of self-consistent calculation ! total energy = -393.57781974 ryd estimated scf accuracy < 8.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.01997398 -0.01753929 0.00307943 atom 2 type 1 force = -0.01997399 0.01753932 0.00307941 atom 3 type 1 force = -0.01997399 -0.01753928 -0.00307942 atom 4 type 1 force = 0.01997401 0.01753931 -0.00307941 atom 5 type 3 force = -0.04412749 -0.00334266 0.02622994 atom 6 type 3 force = 0.04412761 0.00334256 0.02623020 atom 7 type 3 force = 0.04412747 -0.00334267 -0.02622991 atom 8 type 3 force = -0.04412761 0.00334256 -0.02623019 atom 9 type 4 force = 0.04783970 -0.01205185 -0.06319519 atom 10 type 4 force = 0.00232757 0.03031629 0.03870786 atom 11 type 4 force = -0.04783977 0.01205189 -0.06319526 atom 12 type 4 force = -0.00232758 -0.03031626 0.03870782 atom 13 type 4 force = -0.04783969 -0.01205185 0.06319518 atom 14 type 4 force = -0.00232757 0.03031630 -0.03870786 atom 15 type 4 force = 0.04783976 0.01205189 0.06319526 atom 16 type 4 force = 0.00232759 -0.03031626 -0.03870782 atom 17 type 2 force = -0.00567230 0.00053290 0.00990952 atom 18 type 2 force = -0.00776124 0.00500885 -0.00865000 atom 19 type 2 force = -0.01099907 -0.00310633 -0.00469331 atom 20 type 2 force = 0.00567229 -0.00053289 0.00990947 atom 21 type 2 force = 0.00776125 -0.00500883 -0.00865007 atom 22 type 2 force = 0.01099908 0.00310628 -0.00469336 atom 23 type 2 force = 0.00567230 0.00053290 -0.00990954 atom 24 type 2 force = 0.00776124 0.00500886 0.00864999 atom 25 type 2 force = 0.01099907 -0.00310633 0.00469331 atom 26 type 2 force = -0.00567229 -0.00053289 -0.00990950 atom 27 type 2 force = -0.00776128 -0.00500884 0.00865008 atom 28 type 2 force = -0.01099907 0.00310631 0.00469338 Total force = 0.225000 Total SCF correction = 0.000008 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 51.22 0.00026918 0.00000000 0.00000000 39.60 0.00 0.00 0.00000000 0.00026147 0.00000000 0.00 38.46 0.00 0.00000000 0.00000000 0.00051383 0.00 0.00 75.59 Entering Dynamics; it = 2 time = 0.00145 pico-seconds new lattice vectors (alat unit) : 1.000723436 0.000000000 0.000000000 0.000000000 1.203751011 0.000000000 0.000000000 0.000000000 1.644235391 new unit-cell volume = 1861.0650 (a.u.)^3 new positions in cryst coord C 0.633519073 0.444843798 0.622835811 C 0.866480928 0.555156203 0.122835811 C 0.366480927 0.944843798 0.877164189 C 0.133519073 0.055156202 0.377164189 N 0.861788158 0.586348181 0.625394806 N 0.638211841 0.413651818 0.125394806 N 0.138211842 0.086348181 0.874605194 N 0.361788159 0.913651818 0.374605194 O 0.018655484 0.572743896 0.518995346 O 0.881736933 0.715788124 0.732962368 O 0.481344516 0.427256104 0.018995346 O 0.618263066 0.284211876 0.232962368 O 0.981344516 0.072743896 0.981004654 O 0.118263067 0.215788124 0.767037632 O 0.518655484 0.927256105 0.481004654 O 0.381736933 0.784211876 0.267037632 H 0.573602064 0.418269868 0.744477658 H 0.481399504 0.527905439 0.556064962 H 0.694811110 0.297183317 0.565808292 H 0.926397940 0.581730132 0.244477659 H 0.018600495 0.472094567 0.056064956 H 0.805188889 0.702816679 0.065808288 H 0.426397934 0.918269868 0.755522343 H 0.518600496 0.027905440 0.943935038 H 0.305188890 0.797183317 0.934191708 H 0.073602063 0.081730133 0.255522344 H 0.981399508 0.972094569 0.443935041 H 0.194811113 0.202816681 0.434191712 new positions in cart coord (alat unit) C 0.633977383 0.535481171 1.024088683 C 0.867107771 0.668269840 0.201970987 C 0.366746053 1.137356677 1.442264404 C 0.133615665 0.066394334 0.620146708 N 0.862411606 0.705817216 1.028296273 N 0.638673546 0.497933795 0.206178578 N 0.138311830 0.103941710 1.438056814 N 0.362049890 1.099809300 0.615939117 O 0.018668980 0.689441044 0.853350516 O 0.882374814 0.861630678 1.205162666 O 0.481692738 0.514309968 0.031232821 O 0.618710340 0.342120333 0.383044971 O 0.982054456 0.087565538 1.613002570 O 0.118348623 0.259755172 1.261190421 O 0.519030698 1.116185474 0.790884875 O 0.382013096 0.943995839 0.439072725 H 0.574017028 0.503492777 1.224096512 H 0.481747765 0.635466707 0.914301690 H 0.695313761 0.357734718 0.930322019 H 0.927068130 0.700258234 0.401978820 H 0.018613951 0.568284313 0.092183985 H 0.805771392 0.846016288 0.108204317 H 0.426706405 1.105368282 1.242256576 H 0.518975670 0.033591201 1.552051396 H 0.305409675 0.959610224 1.536031068 H 0.073655310 0.098382730 0.420138880 H 0.982109488 1.170159820 0.729933706 H 0.194952047 0.244140785 0.713913380 Ekin = 0.00580144 Ryd T = 21.1 K Etot = -393.57201830 first order charge density extrapolation NEW K-POINTS 0.2498193 0.2076841 0.1520464 0.5000000 0.2498193 0.2076841 -0.1520464 0.5000000 0.2498193 -0.2076841 0.1520464 0.5000000 0.2498193 -0.2076841 -0.1520464 0.5000000 extrapolated charge 96.17440, renormalised to 96.00000 first order wave-functions extrapolation total cpu time spent up to now is 70.79 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 72.56 secs total energy = -393.58242930 ryd estimated scf accuracy < 0.00222139 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.31E-06, avg # of iterations = 3.0 total cpu time spent up to now is 74.77 secs total energy = -393.58419814 ryd estimated scf accuracy < 0.00392229 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.31E-06, avg # of iterations = 2.0 total cpu time spent up to now is 76.39 secs total energy = -393.58448883 ryd estimated scf accuracy < 0.00027626 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.88E-07, avg # of iterations = 3.0 total cpu time spent up to now is 78.33 secs total energy = -393.58454965 ryd estimated scf accuracy < 0.00001542 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 3.0 total cpu time spent up to now is 80.11 secs total energy = -393.58455137 ryd estimated scf accuracy < 0.00000241 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.51E-09, avg # of iterations = 4.0 total cpu time spent up to now is 82.24 secs total energy = -393.58455055 ryd estimated scf accuracy < 0.00000437 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.51E-09, avg # of iterations = 3.0 total cpu time spent up to now is 84.30 secs total energy = -393.58455159 ryd estimated scf accuracy < 0.00000078 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.08E-10, avg # of iterations = 3.0 total cpu time spent up to now is 85.94 secs total energy = -393.58455166 ryd estimated scf accuracy < 0.00000012 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 2.0 total cpu time spent up to now is 87.60 secs total energy = -393.58455169 ryd estimated scf accuracy < 6.5E-10 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.75E-13, avg # of iterations = 4.0 total cpu time spent up to now is 90.02 secs total energy = -393.58455169 ryd estimated scf accuracy < 1.2E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.75E-13, avg # of iterations = 4.0 total cpu time spent up to now is 91.79 secs total energy = -393.58455169 ryd estimated scf accuracy < 1.1E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.12E-13, avg # of iterations = 3.0 total cpu time spent up to now is 93.32 secs End of self-consistent calculation ! total energy = -393.58455169 ryd estimated scf accuracy < 8.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00230872 -0.00852441 0.00679472 atom 2 type 1 force = 0.00230876 0.00852434 0.00679486 atom 3 type 1 force = 0.00230871 -0.00852441 -0.00679470 atom 4 type 1 force = -0.00230872 0.00852438 -0.00679484 atom 5 type 3 force = -0.02792957 -0.00150721 0.01589854 atom 6 type 3 force = 0.02792952 0.00150730 0.01589836 atom 7 type 3 force = 0.02792958 -0.00150721 -0.01589856 atom 8 type 3 force = -0.02792953 0.00150731 -0.01589835 atom 9 type 4 force = 0.03284730 -0.01007924 -0.04665991 atom 10 type 4 force = 0.00101804 0.02416527 0.03145511 atom 11 type 4 force = -0.03284712 0.01007934 -0.04665966 atom 12 type 4 force = -0.00101802 -0.02416539 0.03145514 atom 13 type 4 force = -0.03284731 -0.01007923 0.04665991 atom 14 type 4 force = -0.00101804 0.02416527 -0.03145511 atom 15 type 4 force = 0.03284708 0.01007932 0.04665965 atom 16 type 4 force = 0.00101803 -0.02416540 -0.03145513 atom 17 type 2 force = -0.00081772 0.00276065 -0.00635432 atom 18 type 2 force = 0.00770849 -0.00462718 0.00369059 atom 19 type 2 force = -0.00887753 -0.00255418 -0.00359229 atom 20 type 2 force = 0.00081770 -0.00276070 -0.00635428 atom 21 type 2 force = -0.00770848 0.00462713 0.00369070 atom 22 type 2 force = 0.00887754 0.00255428 -0.00359218 atom 23 type 2 force = 0.00081773 0.00276064 0.00635431 atom 24 type 2 force = -0.00770848 -0.00462719 -0.00369059 atom 25 type 2 force = 0.00887753 -0.00255418 0.00359229 atom 26 type 2 force = -0.00081771 -0.00276069 0.00635424 atom 27 type 2 force = 0.00770845 0.00462712 -0.00369068 atom 28 type 2 force = -0.00887754 0.00255426 0.00359217 Total force = 0.159157 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 34.81 0.00016880 0.00000000 0.00000000 24.83 0.00 0.00 0.00000000 0.00021124 0.00000000 0.00 31.07 0.00 0.00000000 0.00000000 0.00032988 0.00 0.00 48.53 Entering Dynamics; it = 3 time = 0.00290 pico-seconds new lattice vectors (alat unit) : 1.001404819 0.000000000 0.000000000 0.000000000 1.204321170 0.000000000 0.000000001 0.000000000 1.645026144 new unit-cell volume = 1864.1103 (a.u.)^3 new positions in cryst coord C 0.633426953 0.444672079 0.622945593 C 0.866573048 0.555327917 0.122945594 C 0.366573047 0.944672079 0.877054407 C 0.133426954 0.055327919 0.377054406 N 0.861016042 0.586314485 0.625661813 N 0.638983958 0.413685517 0.125661811 N 0.138983958 0.086314485 0.874338187 N 0.361016042 0.913685517 0.374338189 O 0.019358869 0.572561853 0.518383356 O 0.881755831 0.716184208 0.733340262 O 0.480641132 0.427438149 0.018383357 O 0.618244170 0.283815791 0.233340262 O 0.980641131 0.072561854 0.981616644 O 0.118244170 0.216184208 0.766659738 O 0.519358868 0.927438149 0.481616644 O 0.381755830 0.783815791 0.266659738 H 0.573643178 0.418415304 0.744118775 H 0.482043717 0.527579276 0.556303031 H 0.692024538 0.296515222 0.565123865 H 0.926356825 0.581584693 0.244118779 H 0.017956282 0.472420728 0.056303030 H 0.807975464 0.703484801 0.065123883 H 0.426356820 0.918415303 0.755881226 H 0.517956283 0.027579276 0.943696969 H 0.307975462 0.796515222 0.934876135 H 0.073643178 0.081584695 0.255881223 H 0.982043720 0.972420728 0.443696968 H 0.192024536 0.203484797 0.434876115 new positions in cart coord (alat unit) C 0.634316804 0.535527998 1.024761787 C 0.867790426 0.668793167 0.202248717 C 0.367088016 1.137688583 1.442777429 C 0.133614395 0.066632584 0.620264355 N 0.862225615 0.706110946 1.029230040 N 0.639881615 0.498210226 0.206716965 N 0.139179205 0.103950361 1.438309176 N 0.361523205 1.100370811 0.615796108 O 0.019386065 0.689548361 0.852754173 O 0.882994539 0.862515803 1.206363904 O 0.481316346 0.514772812 0.030241103 O 0.619112691 0.341805365 0.383850832 O 0.982018755 0.087387777 1.614785043 O 0.118410282 0.260355218 1.261175312 O 0.520088473 1.116933397 0.792271970 O 0.382292129 0.943965950 0.438662241 H 0.574449043 0.503906408 1.224094839 H 0.482720902 0.635374891 0.915133030 H 0.692996708 0.357099559 0.929643532 H 0.927658190 0.700414758 0.401581774 H 0.017981507 0.568946283 0.092619956 H 0.809110524 0.847221639 0.107130491 H 0.426955775 1.106066992 1.243444379 H 0.518683918 0.033214306 1.552406186 H 0.308408112 0.959260144 1.537895684 H 0.073746633 0.098254175 0.420931301 H 0.983423315 1.171106869 0.729893112 H 0.192294296 0.245061049 0.715382579 Ekin = 0.01281841 Ryd T = 33.8 K Etot = -393.57173328 second order charge density extrapolation NEW K-POINTS 0.2496493 0.2075858 0.1519733 0.5000000 0.2496493 0.2075858 -0.1519733 0.5000000 0.2496493 -0.2075858 0.1519733 0.5000000 0.2496493 -0.2075858 -0.1519733 0.5000000 extrapolated charge 95.89892, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 98.71 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.99E-06, avg # of iterations = 1.0 total cpu time spent up to now is 101.51 secs total energy = -393.59004739 ryd estimated scf accuracy < 0.00029900 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.11E-07, avg # of iterations = 4.0 total cpu time spent up to now is 104.13 secs total energy = -393.59034895 ryd estimated scf accuracy < 0.00080160 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.11E-07, avg # of iterations = 2.0 total cpu time spent up to now is 105.81 secs total energy = -393.59036502 ryd estimated scf accuracy < 0.00010064 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 2.0 total cpu time spent up to now is 107.48 secs total energy = -393.59038308 ryd estimated scf accuracy < 0.00001060 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 4.0 total cpu time spent up to now is 109.70 secs total energy = -393.59038631 ryd estimated scf accuracy < 0.00000431 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.49E-09, avg # of iterations = 4.0 total cpu time spent up to now is 111.32 secs total energy = -393.59038672 ryd estimated scf accuracy < 0.00000039 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.04E-10, avg # of iterations = 3.0 total cpu time spent up to now is 113.02 secs total energy = -393.59038675 ryd estimated scf accuracy < 0.00000006 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.37E-11, avg # of iterations = 4.0 total cpu time spent up to now is 115.47 secs total energy = -393.59038676 ryd estimated scf accuracy < 0.00000012 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.37E-11, avg # of iterations = 3.0 total cpu time spent up to now is 117.12 secs total energy = -393.59038677 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 3.0 total cpu time spent up to now is 119.01 secs total energy = -393.59038677 ryd estimated scf accuracy < 6.6E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.92E-13, avg # of iterations = 2.0 total cpu time spent up to now is 120.68 secs total energy = -393.59038677 ryd estimated scf accuracy < 1.7E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.78E-14, avg # of iterations = 4.0 total cpu time spent up to now is 122.94 secs End of self-consistent calculation ! total energy = -393.59038677 ryd estimated scf accuracy < 4.6E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00041599 -0.01007043 0.00272840 atom 2 type 1 force = -0.00041604 0.01007051 0.00272845 atom 3 type 1 force = -0.00041602 -0.01007044 -0.00272836 atom 4 type 1 force = 0.00041607 0.01007047 -0.00272843 atom 5 type 3 force = -0.00631622 0.00170486 0.00248670 atom 6 type 3 force = 0.00631614 -0.00170487 0.00248666 atom 7 type 3 force = 0.00631627 0.00170494 -0.00248683 atom 8 type 3 force = -0.00631616 -0.00170492 -0.00248671 atom 9 type 4 force = 0.01295155 -0.00743147 -0.02459233 atom 10 type 4 force = -0.00084694 0.01513424 0.02126273 atom 11 type 4 force = -0.01295156 0.00743155 -0.02459239 atom 12 type 4 force = 0.00084698 -0.01513423 0.02126274 atom 13 type 4 force = -0.01295154 -0.00743148 0.02459234 atom 14 type 4 force = 0.00084693 0.01513423 -0.02126268 atom 15 type 4 force = 0.01295155 0.00743156 0.02459242 atom 16 type 4 force = -0.00084699 -0.01513423 -0.02126274 atom 17 type 2 force = -0.00221816 0.00167091 -0.00174436 atom 18 type 2 force = 0.00425867 -0.00183717 0.00227845 atom 19 type 2 force = -0.00670727 0.00053270 -0.00138391 atom 20 type 2 force = 0.00221809 -0.00167095 -0.00174444 atom 21 type 2 force = -0.00425877 0.00183717 0.00227850 atom 22 type 2 force = 0.00670726 -0.00053281 -0.00138385 atom 23 type 2 force = 0.00221817 0.00167089 0.00174437 atom 24 type 2 force = -0.00425866 -0.00183718 -0.00227842 atom 25 type 2 force = 0.00670725 0.00053272 0.00138392 atom 26 type 2 force = -0.00221810 -0.00167095 0.00174442 atom 27 type 2 force = 0.00425875 0.00183717 -0.00227848 atom 28 type 2 force = -0.00670724 -0.00053281 0.00138386 Total force = 0.083721 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 25.04 0.00011718 0.00000000 0.00000000 17.24 0.00 0.00 0.00000000 0.00016422 0.00000000 0.00 24.16 0.00 0.00000000 0.00000000 0.00022928 0.00 0.00 33.73 Entering Dynamics; it = 4 time = 0.00436 pico-seconds new lattice vectors (alat unit) : 1.002213652 0.000000000 0.000000001 0.000000000 1.205033665 0.000000000 0.000000001 0.000000000 1.645965408 new unit-cell volume = 1867.7855 (a.u.)^3 new positions in cryst coord C 0.633444533 0.444406579 0.622994107 C 0.866555466 0.555593414 0.122994107 C 0.366555466 0.944406579 0.877005895 C 0.133444536 0.055593417 0.377005892 N 0.860215066 0.586509117 0.625850123 N 0.639784930 0.413490881 0.125850120 N 0.139784928 0.086509123 0.874149869 N 0.360215073 0.913490878 0.374149877 O 0.019983327 0.572253601 0.517646550 O 0.881722448 0.716638072 0.733808911 O 0.480016675 0.427746404 0.017646552 O 0.618277554 0.283361927 0.233808911 O 0.980016673 0.072253601 0.982353450 O 0.118277552 0.216638072 0.766191089 O 0.519983324 0.927746404 0.482353449 O 0.381722446 0.783361928 0.266191089 H 0.573121507 0.418711712 0.743928378 H 0.483165958 0.527194683 0.556673176 H 0.688542986 0.296795932 0.564705484 H 0.926878490 0.581288271 0.243928365 H 0.016834028 0.472805317 0.056673178 H 0.811456990 0.703204045 0.064705523 H 0.426878494 0.918711707 0.756071625 H 0.516834043 0.027194679 0.943326828 H 0.311457009 0.796795939 0.935294521 H 0.073121513 0.081288275 0.256071633 H 0.983165970 0.972805318 0.443326822 H 0.188543011 0.203204041 0.435294480 new positions in cart coord (alat unit) C 0.634846760 0.535524888 1.025426749 C 0.868473718 0.669508768 0.202444046 C 0.367366893 1.138041720 1.443521366 C 0.133739936 0.066991939 0.620538658 N 0.862119284 0.706763231 1.030127654 N 0.641201192 0.498270432 0.207144945 N 0.140094364 0.104246405 1.438820446 N 0.361012464 1.100787261 0.615837755 O 0.020027564 0.689584854 0.852028315 O 0.883674275 0.863573002 1.207824085 O 0.481079265 0.515448816 0.029045614 O 0.619646206 0.341460662 0.384841381 O 0.982186090 0.087068022 1.616919798 O 0.118539378 0.261056170 1.261124029 O 0.521134387 1.117965649 0.793937092 O 0.382567447 0.943977494 0.438141324 H 0.574390199 0.504561709 1.224480376 H 0.484235520 0.635287341 0.916264792 H 0.690067181 0.357649090 0.929485693 H 0.928930277 0.700471936 0.401497651 H 0.016871293 0.569746324 0.093282090 H 0.813253274 0.847384547 0.106503053 H 0.427823455 1.107078536 1.244467741 H 0.517978134 0.032770504 1.552683329 H 0.312146468 0.960165930 1.539462429 H 0.073283379 0.097955108 0.421485049 H 0.985342359 1.172263158 0.729700614 H 0.188960380 0.244867710 0.716479656 Ekin = 0.01527342 Ryd T = 41.0 K Etot = -393.57511335 second order charge density extrapolation NEW K-POINTS 0.2494478 0.2074631 0.1518865 0.5000000 0.2494478 0.2074631 -0.1518865 0.5000000 0.2494478 -0.2074631 0.1518865 0.5000000 0.2494478 -0.2074631 -0.1518865 0.5000000 extrapolated charge 96.22227, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 128.32 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 130.00 secs total energy = -393.59079393 ryd estimated scf accuracy < 0.00176731 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 4.0 total cpu time spent up to now is 132.58 secs total energy = -393.59278734 ryd estimated scf accuracy < 0.00538305 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 3.0 total cpu time spent up to now is 134.45 secs total energy = -393.59306900 ryd estimated scf accuracy < 0.00059151 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.16E-07, avg # of iterations = 2.0 total cpu time spent up to now is 135.91 secs total energy = -393.59306374 ryd estimated scf accuracy < 0.00010764 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 3.0 total cpu time spent up to now is 137.89 secs total energy = -393.59309939 ryd estimated scf accuracy < 0.00000315 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.28E-09, avg # of iterations = 3.0 total cpu time spent up to now is 139.67 secs total energy = -393.59309957 ryd estimated scf accuracy < 0.00000090 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.40E-10, avg # of iterations = 4.0 total cpu time spent up to now is 141.51 secs total energy = -393.59309971 ryd estimated scf accuracy < 0.00000031 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.28E-10, avg # of iterations = 4.0 total cpu time spent up to now is 143.24 secs total energy = -393.59309976 ryd estimated scf accuracy < 0.00000002 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.19E-11, avg # of iterations = 3.0 total cpu time spent up to now is 145.28 secs total energy = -393.59309976 ryd estimated scf accuracy < 5.8E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.09E-12, avg # of iterations = 4.0 total cpu time spent up to now is 147.05 secs total energy = -393.59309976 ryd estimated scf accuracy < 2.0E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.10E-12, avg # of iterations = 3.0 total cpu time spent up to now is 148.74 secs total energy = -393.59309976 ryd estimated scf accuracy < 3.4E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.57E-14, avg # of iterations = 4.0 total cpu time spent up to now is 150.83 secs total energy = -393.59309976 ryd estimated scf accuracy < 1.0E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.04E-14, avg # of iterations = 4.0 total cpu time spent up to now is 152.88 secs total energy = -393.59309976 ryd estimated scf accuracy < 1.4E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.04E-14, avg # of iterations = 4.0 total cpu time spent up to now is 154.67 secs End of self-consistent calculation ! total energy = -393.59309976 ryd estimated scf accuracy < 2.0E-13 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00063092 -0.00392647 0.00719392 atom 2 type 1 force = -0.00063097 0.00392627 0.00719402 atom 3 type 1 force = -0.00063092 -0.00392642 -0.00719399 atom 4 type 1 force = 0.00063095 0.00392625 -0.00719398 atom 5 type 3 force = 0.01381171 0.00340471 -0.00838174 atom 6 type 3 force = -0.01381164 -0.00340478 -0.00838155 atom 7 type 3 force = -0.01381165 0.00340461 0.00838183 atom 8 type 3 force = 0.01381162 -0.00340466 0.00838170 atom 9 type 4 force = -0.00578390 -0.00372950 -0.00306791 atom 10 type 4 force = -0.00235323 0.00556176 0.00933265 atom 11 type 4 force = 0.00578387 0.00372952 -0.00306795 atom 12 type 4 force = 0.00235317 -0.00556180 0.00933265 atom 13 type 4 force = 0.00578394 -0.00372950 0.00306785 atom 14 type 4 force = 0.00235317 0.00556189 -0.00933276 atom 15 type 4 force = -0.00578382 0.00372946 0.00306794 atom 16 type 4 force = -0.00235322 -0.00556179 -0.00933268 atom 17 type 2 force = -0.00215540 0.00097609 -0.00027194 atom 18 type 2 force = -0.00124351 0.00219091 -0.00054207 atom 19 type 2 force = -0.00134358 -0.00470299 -0.00339859 atom 20 type 2 force = 0.00215545 -0.00097607 -0.00027179 atom 21 type 2 force = 0.00124355 -0.00219093 -0.00054213 atom 22 type 2 force = 0.00134353 0.00470323 -0.00339875 atom 23 type 2 force = 0.00215541 0.00097607 0.00027197 atom 24 type 2 force = 0.00124349 0.00219090 0.00054206 atom 25 type 2 force = 0.00134357 -0.00470300 0.00339859 atom 26 type 2 force = -0.00215545 -0.00097607 0.00027182 atom 27 type 2 force = -0.00124354 -0.00219092 0.00054211 atom 28 type 2 force = -0.00134353 0.00470324 0.00339874 Total force = 0.047678 Total SCF correction = 0.000001 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 16.76 0.00007614 0.00000000 0.00000000 11.20 0.00 0.00 0.00000000 0.00014424 0.00000000 0.00 21.22 0.00 0.00000000 0.00000000 0.00012138 0.00 0.00 17.86 Entering Dynamics; it = 5 time = 0.00581 pico-seconds new lattice vectors (alat unit) : 1.003107644 0.000000000 0.000000001 0.000000000 1.205872049 0.000000000 0.000000002 0.000000000 1.646986052 new unit-cell volume = 1871.9123 (a.u.)^3 new positions in cryst coord C 0.633466985 0.444299750 0.623152589 C 0.866533013 0.555700234 0.123152587 C 0.366533015 0.944299753 0.876847413 C 0.133466988 0.055700237 0.376847412 N 0.860289447 0.586520797 0.625823779 N 0.639710550 0.413479201 0.125823777 N 0.139710547 0.086520802 0.874176213 N 0.360289452 0.913479199 0.374176220 O 0.019819222 0.572183204 0.517618514 O 0.881504401 0.717048129 0.734317675 O 0.480180789 0.427816806 0.017618513 O 0.618495596 0.282951867 0.234317675 O 0.980180769 0.072183209 0.982381482 O 0.118495591 0.217048134 0.765682325 O 0.519819209 0.927816806 0.482381488 O 0.381504401 0.782951869 0.265682325 H 0.572309275 0.419008280 0.743881433 H 0.483011230 0.527341583 0.556627873 H 0.688330615 0.295801064 0.564198798 H 0.927690723 0.580991715 0.243881458 H 0.016988761 0.472658416 0.056627872 H 0.811669312 0.704198849 0.064198873 H 0.427690730 0.919008272 0.756118576 H 0.516988769 0.027341578 0.943372131 H 0.311669376 0.795801074 0.935801203 H 0.072309281 0.080991719 0.256118546 H 0.983011239 0.972658418 0.443372127 H 0.188330690 0.204198847 0.435801128 new positions in cart coord (alat unit) C 0.635435575 0.535768650 1.026323623 C 0.869225889 0.670103379 0.202830594 C 0.367672070 1.138704678 1.444155459 C 0.133881757 0.067167358 0.620662431 N 0.862962921 0.707269035 1.030723036 N 0.641698543 0.498603012 0.207230007 N 0.140144720 0.104333017 1.439756030 N 0.361409104 1.101539033 0.616263016 O 0.019880814 0.689979732 0.852510473 O 0.884243803 0.864668297 1.209410968 O 0.481673020 0.515892329 0.029017445 O 0.620417660 0.341203747 0.385917944 O 0.983226823 0.087043714 1.617968599 O 0.118863834 0.261732278 1.261068110 O 0.521434623 1.118828354 0.794475583 O 0.382689981 0.944139775 0.437575083 H 0.574087809 0.505270373 1.225162344 H 0.484512258 0.635906475 0.916758343 H 0.690469703 0.356698235 0.929227552 H 0.930573656 0.700601670 0.401669360 H 0.017041556 0.569965572 0.093265315 H 0.814191691 0.849173709 0.105734650 H 0.429019842 1.108206388 1.245316748 H 0.518595387 0.032970445 1.553720741 H 0.312637935 0.959634272 1.541251529 H 0.072533993 0.097665650 0.421823673 H 0.986066089 1.172901600 0.730227709 H 0.188915955 0.246237682 0.717758380 Ekin = 0.01726702 Ryd T = 46.4 K Etot = -393.57583275 second order charge density extrapolation NEW K-POINTS 0.2492255 0.2073188 0.1517924 0.5000000 0.2492255 0.2073188 -0.1517924 0.5000000 0.2492255 -0.2073188 0.1517924 0.5000000 0.2492255 -0.2073188 -0.1517924 0.5000000 extrapolated charge 96.22671, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 161.83 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 163.59 secs total energy = -393.59123746 ryd estimated scf accuracy < 0.00220205 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.29E-06, avg # of iterations = 4.0 total cpu time spent up to now is 166.11 secs total energy = -393.59357151 ryd estimated scf accuracy < 0.00549507 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.29E-06, avg # of iterations = 3.0 total cpu time spent up to now is 167.88 secs total energy = -393.59394127 ryd estimated scf accuracy < 0.00059179 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.16E-07, avg # of iterations = 3.0 total cpu time spent up to now is 169.38 secs total energy = -393.59388242 ryd estimated scf accuracy < 0.00026568 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.77E-07, avg # of iterations = 4.0 total cpu time spent up to now is 171.32 secs total energy = -393.59392106 ryd estimated scf accuracy < 0.00001031 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 173.06 secs total energy = -393.59392392 ryd estimated scf accuracy < 0.00000048 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.96E-10, avg # of iterations = 4.0 total cpu time spent up to now is 175.30 secs total energy = -393.59392412 ryd estimated scf accuracy < 0.00000026 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 177.08 secs total energy = -393.59392414 ryd estimated scf accuracy < 0.00000006 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.53E-11, avg # of iterations = 3.0 total cpu time spent up to now is 178.83 secs total energy = -393.59392416 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.32E-11, avg # of iterations = 4.0 total cpu time spent up to now is 180.56 secs total energy = -393.59392416 ryd estimated scf accuracy < 7.5E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.83E-12, avg # of iterations = 3.0 total cpu time spent up to now is 182.19 secs total energy = -393.59392416 ryd estimated scf accuracy < 2.3E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.42E-13, avg # of iterations = 4.0 total cpu time spent up to now is 184.47 secs total energy = -393.59392416 ryd estimated scf accuracy < 1.8E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.83E-13, avg # of iterations = 4.0 total cpu time spent up to now is 186.11 secs End of self-consistent calculation ! total energy = -393.59392416 ryd estimated scf accuracy < 4.0E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00086216 -0.00812541 0.00018767 atom 2 type 1 force = -0.00086194 0.00812497 0.00018812 atom 3 type 1 force = -0.00086214 -0.00812535 -0.00018744 atom 4 type 1 force = 0.00086194 0.00812491 -0.00018806 atom 5 type 3 force = 0.01336589 0.00853978 -0.00014865 atom 6 type 3 force = -0.01336590 -0.00853984 -0.00014879 atom 7 type 3 force = -0.01336579 0.00853999 0.00014861 atom 8 type 3 force = 0.01336573 -0.00854008 0.00014851 atom 9 type 4 force = -0.00710898 -0.00223178 -0.00010324 atom 10 type 4 force = -0.00251517 -0.00323946 -0.00183145 atom 11 type 4 force = 0.00710885 0.00223175 -0.00010333 atom 12 type 4 force = 0.00251517 0.00323947 -0.00183145 atom 13 type 4 force = 0.00710915 -0.00223191 0.00010333 atom 14 type 4 force = 0.00251512 -0.00323921 0.00183119 atom 15 type 4 force = -0.00710902 0.00223180 0.00010331 atom 16 type 4 force = -0.00251504 0.00323926 0.00183135 atom 17 type 2 force = -0.00118416 0.00057900 -0.00015572 atom 18 type 2 force = 0.00163168 0.00050010 0.00106983 atom 19 type 2 force = -0.00347558 0.00380047 0.00174460 atom 20 type 2 force = 0.00118414 -0.00057906 -0.00015611 atom 21 type 2 force = -0.00163166 -0.00050004 0.00106981 atom 22 type 2 force = 0.00347557 -0.00379991 0.00174424 atom 23 type 2 force = 0.00118417 0.00057898 0.00015587 atom 24 type 2 force = -0.00163179 0.00050003 -0.00106981 atom 25 type 2 force = 0.00347559 0.00380058 -0.00174456 atom 26 type 2 force = -0.00118415 -0.00057905 0.00015612 atom 27 type 2 force = 0.00163168 -0.00050006 -0.00106975 atom 28 type 2 force = -0.00347551 -0.00379993 -0.00174419 Total force = 0.041448 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 8.73 0.00004959 0.00000000 0.00000000 7.30 0.00 0.00 0.00000000 0.00007268 0.00000000 0.00 10.69 0.00 0.00000000 0.00000000 0.00005570 0.00 0.00 8.19 Entering Dynamics; it = 6 time = 0.00726 pico-seconds new lattice vectors (alat unit) : 1.004053526 0.000000000 0.000000002 0.000000000 1.206774086 0.000000000 0.000000003 0.000000000 1.648043526 new unit-cell volume = 1876.2829 (a.u.)^3 new positions in cryst coord C 0.633488040 0.444131763 0.623148772 C 0.866511963 0.555868221 0.123148778 C 0.366511961 0.944131776 0.876851233 C 0.133488039 0.055868222 0.376851222 N 0.860441630 0.586607371 0.625828851 N 0.639558366 0.413392627 0.125828847 N 0.139558366 0.086607377 0.874171141 N 0.360441633 0.913392623 0.374171148 O 0.019600228 0.572127686 0.517618506 O 0.881496599 0.717031700 0.734306713 O 0.480399793 0.427872326 0.017618503 O 0.618503397 0.282968296 0.234306714 O 0.980399754 0.072127692 0.982381492 O 0.118503392 0.217031706 0.765693286 O 0.519600204 0.927872326 0.482381498 O 0.381496600 0.782968298 0.265693286 H 0.571400830 0.419380397 0.743808007 H 0.483140868 0.527338666 0.556676783 H 0.688121299 0.296077267 0.564304189 H 0.928599097 0.580619582 0.243807847 H 0.016859123 0.472661336 0.056676782 H 0.811878628 0.703922674 0.064304251 H 0.428599173 0.919380370 0.756192072 H 0.516859124 0.027338658 0.943323222 H 0.311878693 0.796077283 0.935695814 H 0.071400903 0.080619590 0.256192165 H 0.983140878 0.972661337 0.443323220 H 0.188121377 0.203922671 0.435695753 new positions in cart coord (alat unit) C 0.636055902 0.535966702 1.026976301 C 0.870024392 0.670807364 0.202954547 C 0.367997629 1.139353760 1.445088999 C 0.134029137 0.067420322 0.621067217 N 0.863929455 0.707902573 1.031393187 N 0.642150833 0.498871510 0.207371418 N 0.140124072 0.104515539 1.440672090 N 0.361902693 1.102258547 0.616650339 O 0.019679679 0.690428866 0.853057828 O 0.885069771 0.865295274 1.210169426 O 0.482347106 0.516345235 0.029036060 O 0.621010518 0.341478807 0.386147664 O 0.984373833 0.087041829 1.619007459 O 0.118983751 0.261908238 1.261895863 O 0.521706419 1.119732278 0.794985705 O 0.383043007 0.944865851 0.437874100 H 0.573717020 0.506097395 1.225827971 H 0.485099294 0.636378637 0.917427568 H 0.690910618 0.357298373 0.929997867 H 0.932363198 0.700676665 0.401805945 H 0.016927462 0.570395451 0.093405803 H 0.815169600 0.849475641 0.105976206 H 0.430336513 1.109484406 1.246237450 H 0.518954228 0.032991584 1.554637730 H 0.313142904 0.960685435 1.542067429 H 0.071690329 0.097289632 0.422215838 H 0.987126067 1.173782495 0.730615964 H 0.188883934 0.246088595 0.718045565 Ekin = 0.00662956 Ryd T = 42.0 K Etot = -393.58729460 second order charge density extrapolation NEW K-POINTS 0.2489907 0.2071639 0.1516950 0.5000000 0.2489907 0.2071639 -0.1516950 0.5000000 0.2489907 -0.2071639 0.1516950 0.5000000 0.2489907 -0.2071639 -0.1516950 0.5000000 extrapolated charge 96.23067, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 191.49 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 193.16 secs total energy = -393.59231915 ryd estimated scf accuracy < 0.00139080 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 4.0 total cpu time spent up to now is 195.69 secs total energy = -393.59433116 ryd estimated scf accuracy < 0.00512256 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 2.0 total cpu time spent up to now is 197.37 secs total energy = -393.59445227 ryd estimated scf accuracy < 0.00074274 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.74E-07, avg # of iterations = 2.0 total cpu time spent up to now is 198.79 secs total energy = -393.59444373 ryd estimated scf accuracy < 0.00013175 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 3.0 total cpu time spent up to now is 200.86 secs total energy = -393.59449215 ryd estimated scf accuracy < 0.00001818 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 3.0 total cpu time spent up to now is 202.46 secs total energy = -393.59449401 ryd estimated scf accuracy < 0.00000143 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 2.0 total cpu time spent up to now is 204.13 secs total energy = -393.59449433 ryd estimated scf accuracy < 0.00000006 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.11E-11, avg # of iterations = 4.0 total cpu time spent up to now is 206.29 secs total energy = -393.59449434 ryd estimated scf accuracy < 0.00000003 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.82E-11, avg # of iterations = 3.0 total cpu time spent up to now is 208.31 secs total energy = -393.59449435 ryd estimated scf accuracy < 0.00000001 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.32E-11, avg # of iterations = 4.0 total cpu time spent up to now is 209.94 secs total energy = -393.59449435 ryd estimated scf accuracy < 2.8E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.91E-12, avg # of iterations = 3.0 total cpu time spent up to now is 211.88 secs total energy = -393.59449435 ryd estimated scf accuracy < 6.6E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.90E-13, avg # of iterations = 3.0 total cpu time spent up to now is 213.58 secs total energy = -393.59449435 ryd estimated scf accuracy < 1.8E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.92E-14, avg # of iterations = 4.0 total cpu time spent up to now is 215.74 secs total energy = -393.59449435 ryd estimated scf accuracy < 2.3E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.92E-14, avg # of iterations = 4.0 total cpu time spent up to now is 217.43 secs End of self-consistent calculation ! total energy = -393.59449435 ryd estimated scf accuracy < 1.6E-13 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00029957 -0.00339129 0.00220349 atom 2 type 1 force = 0.00029906 0.00339081 0.00220209 atom 3 type 1 force = 0.00029931 -0.00339131 -0.00220296 atom 4 type 1 force = -0.00029905 0.00339080 -0.00220203 atom 5 type 3 force = 0.01079566 0.00687785 0.00062969 atom 6 type 3 force = -0.01079555 -0.00687792 0.00062979 atom 7 type 3 force = -0.01079582 0.00687773 -0.00062938 atom 8 type 3 force = 0.01079560 -0.00687776 -0.00062959 atom 9 type 4 force = -0.00679279 -0.00174392 0.00026765 atom 10 type 4 force = -0.00217719 -0.00373432 -0.00284063 atom 11 type 4 force = 0.00679266 0.00174388 0.00026758 atom 12 type 4 force = 0.00217715 0.00373435 -0.00284070 atom 13 type 4 force = 0.00679287 -0.00174390 -0.00026778 atom 14 type 4 force = 0.00217724 -0.00373437 0.00284060 atom 15 type 4 force = -0.00679265 0.00174383 -0.00026764 atom 16 type 4 force = -0.00217715 0.00373434 0.00284065 atom 17 type 2 force = 0.00016233 0.00035765 -0.00127850 atom 18 type 2 force = 0.00251326 0.00013218 0.00101976 atom 19 type 2 force = -0.00258147 0.00135642 0.00076873 atom 20 type 2 force = -0.00016177 -0.00035744 -0.00127669 atom 21 type 2 force = -0.00251322 -0.00013220 0.00101968 atom 22 type 2 force = 0.00258144 -0.00135603 0.00076845 atom 23 type 2 force = -0.00016214 0.00035760 0.00127777 atom 24 type 2 force = -0.00251319 0.00013226 -0.00101972 atom 25 type 2 force = 0.00258146 0.00135641 -0.00076872 atom 26 type 2 force = 0.00016174 -0.00035743 0.00127657 atom 27 type 2 force = 0.00251323 -0.00013219 -0.00101971 atom 28 type 2 force = -0.00258144 -0.00135603 -0.00076847 Total force = 0.033163 Total SCF correction = 0.000001 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 7.65 0.00003704 0.00000000 0.00000000 5.45 0.00 0.00 0.00000000 0.00007200 0.00000000 0.00 10.59 0.00 0.00000000 0.00000000 0.00004691 0.00 0.00 6.90 Entering Dynamics; it = 7 time = 0.00871 pico-seconds new lattice vectors (alat unit) : 1.005038351 0.000000000 0.000000003 0.000000000 1.207738472 0.000000000 0.000000005 0.000000000 1.649130645 new unit-cell volume = 1880.8641 (a.u.)^3 new positions in cryst coord C 0.633471230 0.443998216 0.623217492 C 0.866528753 0.556001810 0.123217483 C 0.366528759 0.943998218 0.876782525 C 0.133471249 0.056001811 0.376782518 N 0.860673962 0.586730584 0.625837793 N 0.639326037 0.413269412 0.125837791 N 0.139326033 0.086730588 0.874162204 N 0.360673963 0.913269411 0.374162207 O 0.019336784 0.572071726 0.517625136 O 0.881471981 0.716995827 0.734286378 O 0.480663245 0.427928288 0.017625131 O 0.618528015 0.283004169 0.234286378 O 0.980663190 0.072071735 0.982374859 O 0.118528010 0.216995834 0.765713620 O 0.519336750 0.927928287 0.482374868 O 0.381471982 0.783004169 0.265713621 H 0.571453331 0.419426019 0.743666738 H 0.483532243 0.527350127 0.556769425 H 0.687530472 0.296307312 0.564403928 H 0.928546594 0.580573822 0.243666333 H 0.016467752 0.472649871 0.056769416 H 0.812469435 0.703692709 0.064403948 H 0.428546668 0.919426047 0.756333418 H 0.516467751 0.027350131 0.943230582 H 0.312469523 0.796307327 0.935596075 H 0.071453406 0.080573825 0.256333684 H 0.983532249 0.972649874 0.443230583 H 0.187530574 0.203692709 0.435596054 new positions in cart coord (alat unit) C 0.636662883 0.536233727 1.027767067 C 0.870894630 0.671504776 0.203201731 C 0.368375464 1.140102965 1.445928932 C 0.134143726 0.067635542 0.621363598 N 0.865010342 0.708617099 1.032088286 N 0.642547186 0.499121368 0.207522960 N 0.140028011 0.104747867 1.441607679 N 0.362491166 1.102990603 0.617042363 O 0.019434212 0.690913032 0.853631475 O 0.885913150 0.865943445 1.210934171 O 0.483084995 0.516825457 0.029066146 O 0.621644377 0.341795022 0.386368848 O 0.985604120 0.087043807 1.620064487 O 0.119125200 0.262074217 1.262761797 O 0.521953353 1.120694691 0.795499178 O 0.383393973 0.945664259 0.438196476 H 0.574332517 0.506556940 1.226403609 H 0.485968451 0.636901036 0.918185522 H 0.690994494 0.357861740 0.930775816 H 0.933224939 0.701181340 0.401837620 H 0.016550722 0.570837433 0.093620183 H 0.816562941 0.849876756 0.106210526 H 0.430705841 1.110426208 1.247292619 H 0.519069901 0.033031806 1.555510459 H 0.314043859 0.961730994 1.542920160 H 0.071813414 0.097312108 0.422727734 H 0.988487632 1.174706672 0.730945140 H 0.188475421 0.246007521 0.718354801 Ekin = 0.00344290 Ryd T = 37.0 K Etot = -393.59105145 second order charge density extrapolation NEW K-POINTS 0.2487467 0.2069985 0.1515950 0.5000000 0.2487467 0.2069985 -0.1515950 0.5000000 0.2487467 -0.2069985 0.1515950 0.5000000 0.2487467 -0.2069985 -0.1515950 0.5000000 extrapolated charge 96.24017, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 222.91 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 224.56 secs total energy = -393.59237597 ryd estimated scf accuracy < 0.00184659 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.92E-06, avg # of iterations = 4.0 total cpu time spent up to now is 227.16 secs total energy = -393.59477053 ryd estimated scf accuracy < 0.00600849 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.92E-06, avg # of iterations = 2.0 total cpu time spent up to now is 228.84 secs total energy = -393.59511414 ryd estimated scf accuracy < 0.00075868 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.90E-07, avg # of iterations = 1.0 total cpu time spent up to now is 230.04 secs total energy = -393.59495284 ryd estimated scf accuracy < 0.00035542 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.70E-07, avg # of iterations = 3.0 total cpu time spent up to now is 231.85 secs total energy = -393.59504187 ryd estimated scf accuracy < 0.00000413 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.31E-09, avg # of iterations = 3.0 total cpu time spent up to now is 233.92 secs total energy = -393.59504297 ryd estimated scf accuracy < 0.00000413 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.30E-09, avg # of iterations = 2.0 total cpu time spent up to now is 235.22 secs total energy = -393.59504236 ryd estimated scf accuracy < 0.00000165 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 3.0 total cpu time spent up to now is 236.99 secs total energy = -393.59504261 ryd estimated scf accuracy < 0.00000015 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 3.0 total cpu time spent up to now is 238.94 secs total energy = -393.59504263 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.50E-11, avg # of iterations = 3.0 total cpu time spent up to now is 240.63 secs total energy = -393.59504264 ryd estimated scf accuracy < 2.6E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.69E-12, avg # of iterations = 2.0 total cpu time spent up to now is 242.10 secs total energy = -393.59504264 ryd estimated scf accuracy < 5.8E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 243.86 secs total energy = -393.59504264 ryd estimated scf accuracy < 7.1E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.38E-14, avg # of iterations = 4.0 total cpu time spent up to now is 245.67 secs total energy = -393.59504264 ryd estimated scf accuracy < 2.7E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.79E-14, avg # of iterations = 4.0 total cpu time spent up to now is 247.38 secs End of self-consistent calculation ! total energy = -393.59504264 ryd estimated scf accuracy < 8.5E-13 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00090247 0.00056799 0.00187699 atom 2 type 1 force = -0.00090356 -0.00056888 0.00187304 atom 3 type 1 force = -0.00090280 0.00056836 -0.00187585 atom 4 type 1 force = 0.00090361 -0.00056889 -0.00187294 atom 5 type 3 force = 0.00734212 0.00427078 0.00123546 atom 6 type 3 force = -0.00734196 -0.00427068 0.00123551 atom 7 type 3 force = -0.00734232 0.00427067 -0.00123513 atom 8 type 3 force = 0.00734193 -0.00427069 -0.00123558 atom 9 type 4 force = -0.00581999 -0.00110105 0.00010694 atom 10 type 4 force = -0.00155131 -0.00365680 -0.00336193 atom 11 type 4 force = 0.00581987 0.00110098 0.00010689 atom 12 type 4 force = 0.00155130 0.00365685 -0.00336195 atom 13 type 4 force = 0.00582008 -0.00110104 -0.00010701 atom 14 type 4 force = 0.00155140 -0.00365690 0.00336195 atom 15 type 4 force = -0.00581984 0.00110098 -0.00010690 atom 16 type 4 force = -0.00155131 0.00365682 0.00336195 atom 17 type 2 force = -0.00010379 0.00017170 0.00019171 atom 18 type 2 force = 0.00222351 0.00032881 0.00096852 atom 19 type 2 force = -0.00134929 -0.00067244 -0.00026000 atom 20 type 2 force = 0.00010500 -0.00017095 0.00019597 atom 21 type 2 force = -0.00222367 -0.00032867 0.00096834 atom 22 type 2 force = 0.00134936 0.00067244 -0.00026009 atom 23 type 2 force = 0.00010417 0.00017150 -0.00019317 atom 24 type 2 force = -0.00222353 0.00032884 -0.00096846 atom 25 type 2 force = 0.00134924 -0.00067256 0.00026008 atom 26 type 2 force = -0.00010503 -0.00017092 -0.00019611 atom 27 type 2 force = 0.00222368 -0.00032867 -0.00096833 atom 28 type 2 force = -0.00134935 0.00067244 0.00026010 Total force = 0.024406 Total SCF correction = 0.000002 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 7.72 0.00003317 0.00000000 0.00000000 4.88 0.00 0.00 0.00000000 0.00007147 0.00000000 0.00 10.51 0.00 0.00000000 0.00000000 0.00005282 0.00 0.00 7.77 Entering Dynamics; it = 8 time = 0.01016 pico-seconds new lattice vectors (alat unit) : 1.006058259 0.000000000 0.000000006 0.000000000 1.208764774 0.000000000 0.000000010 0.000000000 1.650251235 new unit-cell volume = 1885.6531 (a.u.)^3 new positions in cryst coord C 0.633498863 0.444017102 0.623249622 C 0.866501172 0.555982949 0.123249436 C 0.366501148 0.944017095 0.876750455 C 0.133498829 0.055982952 0.376750570 N 0.860960860 0.586869010 0.625868297 N 0.639039139 0.413130987 0.125868297 N 0.139039128 0.086869009 0.874131708 N 0.360960857 0.913130987 0.374131700 O 0.019034026 0.572024536 0.517628409 O 0.881445406 0.716942354 0.734249953 O 0.480966011 0.427975477 0.017628403 O 0.618554590 0.283057642 0.234249953 O 0.980965940 0.072024547 0.982371584 O 0.118554587 0.216942361 0.765750045 O 0.519033983 0.927975477 0.482371596 O 0.381445407 0.783057642 0.265750046 H 0.571443384 0.419430599 0.743687536 H 0.484130789 0.527427340 0.556929376 H 0.687094865 0.296086898 0.564338943 H 0.928556613 0.580569281 0.243687285 H 0.015869172 0.472572695 0.056929333 H 0.812905086 0.703913123 0.064338942 H 0.428556637 0.919430616 0.756312569 H 0.515869201 0.027427351 0.943070641 H 0.312905057 0.796086901 0.935661072 H 0.071443386 0.080569286 0.256312728 H 0.984130832 0.972572697 0.443070666 H 0.187094932 0.203913123 0.435661059 new positions in cart coord (alat unit) C 0.637336770 0.536712232 1.028518462 C 0.871750662 0.672052603 0.203392540 C 0.368721516 1.141094611 1.446858524 C 0.134307603 0.067670220 0.621733095 N 0.866176791 0.709386586 1.032839935 N 0.642910605 0.499378184 0.207714316 N 0.139881472 0.105004198 1.442536931 N 0.363147655 1.103760571 0.617411303 O 0.019149345 0.691443109 0.854216922 O 0.886785438 0.866614663 1.211696897 O 0.483879828 0.517321681 0.029091297 O 0.622301956 0.342150107 0.386571278 O 0.986908896 0.087060736 1.621159925 O 0.119272829 0.262232284 1.263679958 O 0.522178431 1.121704068 0.796034325 O 0.383756305 0.946532494 0.438554343 H 0.574905344 0.506992933 1.227271278 H 0.487063784 0.637535590 0.919073394 H 0.691257470 0.357899412 0.931301041 H 0.934182052 0.701771696 0.402145249 H 0.015965312 0.571229227 0.093947703 H 0.817829877 0.850865387 0.106175425 H 0.431152953 1.111375340 1.248105753 H 0.518994480 0.033153216 1.556303493 H 0.314800727 0.962281803 1.544075841 H 0.071876211 0.097389314 0.422980396 H 0.990092956 1.175611616 0.731177921 H 0.188228406 0.246483000 0.718950202 Ekin = 0.00372974 Ryd T = 33.7 K Etot = -393.59131290 second order charge density extrapolation NEW K-POINTS 0.2484946 0.2068227 0.1514921 0.5000000 0.2484946 0.2068227 -0.1514921 0.5000000 0.2484946 -0.2068227 0.1514921 0.5000000 0.2484946 -0.2068227 -0.1514921 0.5000000 extrapolated charge 96.25092, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 252.83 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 254.47 secs total energy = -393.59257952 ryd estimated scf accuracy < 0.00205381 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.14E-06, avg # of iterations = 3.0 total cpu time spent up to now is 256.80 secs total energy = -393.59524103 ryd estimated scf accuracy < 0.00613698 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.14E-06, avg # of iterations = 2.0 total cpu time spent up to now is 258.42 secs total energy = -393.59549790 ryd estimated scf accuracy < 0.00079122 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.24E-07, avg # of iterations = 1.0 total cpu time spent up to now is 259.62 secs total energy = -393.59545982 ryd estimated scf accuracy < 0.00020812 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 3.0 total cpu time spent up to now is 261.51 secs total energy = -393.59551036 ryd estimated scf accuracy < 0.00001295 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 2.0 total cpu time spent up to now is 262.79 secs total energy = -393.59551085 ryd estimated scf accuracy < 0.00001299 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 1.0 total cpu time spent up to now is 263.99 secs total energy = -393.59550255 ryd estimated scf accuracy < 0.00001317 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 3.0 total cpu time spent up to now is 265.89 secs total energy = -393.59550713 ryd estimated scf accuracy < 0.00000414 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.31E-09, avg # of iterations = 2.0 total cpu time spent up to now is 267.20 secs total energy = -393.59550636 ryd estimated scf accuracy < 0.00000307 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.20E-09, avg # of iterations = 2.0 total cpu time spent up to now is 268.51 secs total energy = -393.59550632 ryd estimated scf accuracy < 0.00000080 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.30E-10, avg # of iterations = 3.0 total cpu time spent up to now is 270.33 secs total energy = -393.59550633 ryd estimated scf accuracy < 0.00000035 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.69E-10, avg # of iterations = 3.0 total cpu time spent up to now is 272.18 secs total energy = -393.59550636 ryd estimated scf accuracy < 0.00000013 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 2.0 total cpu time spent up to now is 273.54 secs total energy = -393.59550637 ryd estimated scf accuracy < 0.00000002 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.59E-11, avg # of iterations = 3.0 total cpu time spent up to now is 275.49 secs total energy = -393.59550637 ryd estimated scf accuracy < 2.6E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.74E-12, avg # of iterations = 3.2 total cpu time spent up to now is 276.99 secs total energy = -393.59550637 ryd estimated scf accuracy < 1.3E-09 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.38E-12, avg # of iterations = 4.0 total cpu time spent up to now is 279.33 secs total energy = -393.59550637 ryd estimated scf accuracy < 3.6E-09 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.38E-12, avg # of iterations = 3.0 total cpu time spent up to now is 281.01 secs total energy = -393.59550637 ryd estimated scf accuracy < 3.7E-10 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.83E-13, avg # of iterations = 3.0 total cpu time spent up to now is 282.47 secs total energy = -393.59550637 ryd estimated scf accuracy < 8.8E-11 ryd iteration # 19 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.21E-14, avg # of iterations = 2.8 total cpu time spent up to now is 283.92 secs total energy = -393.59550637 ryd estimated scf accuracy < 3.5E-11 ryd iteration # 20 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.60E-14, avg # of iterations = 1.8 total cpu time spent up to now is 285.21 secs total energy = -393.59550637 ryd estimated scf accuracy < 1.3E-11 ryd iteration # 21 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.35E-14, avg # of iterations = 3.0 total cpu time spent up to now is 287.03 secs End of self-consistent calculation ! total energy = -393.59550637 ryd estimated scf accuracy < 1.7E-13 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00337949 -0.00114689 0.00265047 atom 2 type 1 force = -0.00338031 0.00114601 0.00265160 atom 3 type 1 force = -0.00337985 -0.00114670 -0.00265082 atom 4 type 1 force = 0.00338035 0.00114601 -0.00265161 atom 5 type 3 force = 0.00348848 0.00131864 0.00135012 atom 6 type 3 force = -0.00348821 -0.00131850 0.00134966 atom 7 type 3 force = -0.00348847 0.00131878 -0.00135007 atom 8 type 3 force = 0.00348824 -0.00131848 -0.00134959 atom 9 type 4 force = -0.00434568 -0.00039412 -0.00027321 atom 10 type 4 force = -0.00067007 -0.00301662 -0.00326880 atom 11 type 4 force = 0.00434532 0.00039398 -0.00027324 atom 12 type 4 force = 0.00067018 0.00301688 -0.00326884 atom 13 type 4 force = 0.00434566 -0.00039417 0.00027323 atom 14 type 4 force = 0.00067016 -0.00301681 0.00326886 atom 15 type 4 force = -0.00434533 0.00039397 0.00027322 atom 16 type 4 force = -0.00067020 0.00301687 0.00326881 atom 17 type 2 force = 0.00037302 0.00042130 -0.00067813 atom 18 type 2 force = 0.00086814 0.00120626 0.00005863 atom 19 type 2 force = -0.00140862 0.00163181 0.00090635 atom 20 type 2 force = -0.00037263 -0.00042095 -0.00067717 atom 21 type 2 force = -0.00086751 -0.00120668 0.00005784 atom 22 type 2 force = 0.00140840 -0.00163111 0.00090575 atom 23 type 2 force = -0.00037294 0.00042121 0.00067783 atom 24 type 2 force = -0.00086795 0.00120638 -0.00005833 atom 25 type 2 force = 0.00140863 0.00163166 -0.00090616 atom 26 type 2 force = 0.00037262 -0.00042094 0.00067714 atom 27 type 2 force = 0.00086749 -0.00120668 -0.00005780 atom 28 type 2 force = -0.00140842 -0.00163111 -0.00090573 Total force = 0.018254 Total SCF correction = 0.000001 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 6.98 0.00003360 0.00000000 0.00000000 4.94 0.00 0.00 0.00000000 0.00005884 0.00000000 0.00 8.66 0.00 0.00000000 0.00000000 0.00004999 0.00 0.00 7.35 Entering Dynamics; it = 9 time = 0.01162 pico-seconds new lattice vectors (alat unit) : 1.007113896 0.000000000 0.000000010 0.000000000 1.209842119 0.000000001 0.000000017 0.000000001 1.651403548 new unit-cell volume = 1890.6333 (a.u.)^3 new positions in cryst coord C 0.633562806 0.443997869 0.623279187 C 0.866437372 0.556002124 0.123278944 C 0.366437256 0.943997881 0.876720912 C 0.133562625 0.056002125 0.376721065 N 0.861269867 0.586964020 0.625943686 N 0.638730120 0.413035975 0.125943669 N 0.138730123 0.086964031 0.874056321 N 0.361269878 0.913035977 0.374056333 O 0.018703660 0.572000539 0.517615081 O 0.881428738 0.716876497 0.734197185 O 0.481296382 0.427999468 0.017615072 O 0.618571261 0.283123504 0.234197186 O 0.981296298 0.072000547 0.982384913 O 0.118571256 0.216876501 0.765802812 O 0.518703611 0.927999467 0.482384926 O 0.381428736 0.783123503 0.265802812 H 0.571469848 0.419451465 0.743658153 H 0.484443780 0.527832923 0.556933273 H 0.686955496 0.296253523 0.564405507 H 0.928530155 0.580548423 0.243657897 H 0.015556663 0.472167224 0.056933027 H 0.813044496 0.703746500 0.064405492 H 0.428530173 0.919451480 0.756341955 H 0.515556345 0.027832902 0.943066820 H 0.313044413 0.796253497 0.935594526 H 0.071469843 0.080548428 0.256342116 H 0.984443332 0.972167229 0.443066982 H 0.186955521 0.203746502 0.435594511 new positions in cart coord (alat unit) C 0.638069917 0.537167324 1.029285468 C 0.872601120 0.672674788 0.203583295 C 0.369044067 1.142088398 1.447820030 C 0.134512782 0.067753730 0.622118504 N 0.867396862 0.710133795 1.033685633 N 0.643273982 0.499708320 0.207983828 N 0.139717049 0.105212749 1.443419712 N 0.363839921 1.104629381 0.617717960 O 0.018836725 0.692030344 0.854791381 O 0.887699143 0.867307381 1.212455845 O 0.484720275 0.517811784 0.029089597 O 0.622971716 0.342534740 0.386754070 O 0.988277154 0.087109296 1.622313941 O 0.119414773 0.262386327 1.264649483 O 0.522393623 1.122732842 0.796612185 O 0.384142185 0.947455798 0.438947712 H 0.575535238 0.507470050 1.228079718 H 0.487890072 0.638594502 0.919721588 H 0.691842435 0.358419990 0.932061264 H 0.935135626 0.702371935 0.402377526 H 0.015667333 0.571247794 0.094019404 H 0.818828411 0.851422158 0.106359467 H 0.431578705 1.112391127 1.249025793 H 0.519223975 0.033673418 1.557383897 H 0.315271395 0.963341019 1.545044123 H 0.071978277 0.097450882 0.423324280 H 0.991446567 1.176168860 0.731682397 H 0.188285511 0.246501100 0.719342324 Ekin = 0.00402704 Ryd T = 31.3 K Etot = -393.59147933 second order charge density extrapolation NEW K-POINTS 0.2482341 0.2066385 0.1513864 0.5000000 0.2482341 0.2066385 -0.1513864 0.5000000 0.2482341 -0.2066385 0.1513864 0.5000000 0.2482341 -0.2066385 -0.1513864 0.5000000 extrapolated charge 96.25942, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 292.45 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 294.09 secs total energy = -393.59281985 ryd estimated scf accuracy < 0.00206855 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 4.0 total cpu time spent up to now is 296.64 secs total energy = -393.59562808 ryd estimated scf accuracy < 0.00654323 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 2.0 total cpu time spent up to now is 298.26 secs total energy = -393.59592876 ryd estimated scf accuracy < 0.00087842 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.15E-07, avg # of iterations = 1.0 total cpu time spent up to now is 299.46 secs total energy = -393.59583769 ryd estimated scf accuracy < 0.00032576 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.39E-07, avg # of iterations = 3.0 total cpu time spent up to now is 301.23 secs total energy = -393.59589029 ryd estimated scf accuracy < 0.00002580 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.69E-08, avg # of iterations = 2.0 total cpu time spent up to now is 302.55 secs total energy = -393.59588519 ryd estimated scf accuracy < 0.00002040 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 2.0 total cpu time spent up to now is 303.90 secs total energy = -393.59588346 ryd estimated scf accuracy < 0.00000509 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.31E-09, avg # of iterations = 3.0 total cpu time spent up to now is 305.81 secs total energy = -393.59588514 ryd estimated scf accuracy < 0.00000080 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.34E-10, avg # of iterations = 2.0 total cpu time spent up to now is 307.29 secs total energy = -393.59588517 ryd estimated scf accuracy < 0.00000034 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.58E-10, avg # of iterations = 2.0 total cpu time spent up to now is 308.62 secs total energy = -393.59588511 ryd estimated scf accuracy < 0.00000019 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 2.0 total cpu time spent up to now is 310.12 secs total energy = -393.59588512 ryd estimated scf accuracy < 0.00000003 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.02E-11, avg # of iterations = 2.0 total cpu time spent up to now is 311.69 secs total energy = -393.59588512 ryd estimated scf accuracy < 2.8E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.91E-12, avg # of iterations = 3.0 total cpu time spent up to now is 313.35 secs total energy = -393.59588512 ryd estimated scf accuracy < 4.3E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.46E-13, avg # of iterations = 3.2 total cpu time spent up to now is 315.11 secs total energy = -393.59588512 ryd estimated scf accuracy < 2.1E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.21E-13, avg # of iterations = 4.0 total cpu time spent up to now is 316.96 secs total energy = -393.59588512 ryd estimated scf accuracy < 3.9E-11 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.08E-14, avg # of iterations = 4.0 total cpu time spent up to now is 318.71 secs total energy = -393.59588512 ryd estimated scf accuracy < 1.4E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.46E-14, avg # of iterations = 4.0 total cpu time spent up to now is 320.38 secs End of self-consistent calculation ! total energy = -393.59588512 ryd estimated scf accuracy < 9.0E-13 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00319548 0.00148881 0.00261092 atom 2 type 1 force = -0.00319559 -0.00148979 0.00261153 atom 3 type 1 force = -0.00319576 0.00148880 -0.00261099 atom 4 type 1 force = 0.00319562 -0.00148978 -0.00261150 atom 5 type 3 force = -0.00027397 -0.00142912 0.00072778 atom 6 type 3 force = 0.00027510 0.00142904 0.00072728 atom 7 type 3 force = 0.00027417 -0.00142903 -0.00072756 atom 8 type 3 force = -0.00027523 0.00142887 -0.00072755 atom 9 type 4 force = -0.00304037 0.00018271 -0.00038133 atom 10 type 4 force = 0.00027948 -0.00212833 -0.00270414 atom 11 type 4 force = 0.00303981 -0.00018279 -0.00038149 atom 12 type 4 force = -0.00027942 0.00212877 -0.00270432 atom 13 type 4 force = 0.00304039 0.00018271 0.00038127 atom 14 type 4 force = -0.00027941 -0.00212850 0.00270423 atom 15 type 4 force = -0.00303978 -0.00018276 0.00038158 atom 16 type 4 force = 0.00027943 0.00212884 0.00270443 atom 17 type 2 force = 0.00058863 0.00055155 -0.00107612 atom 18 type 2 force = 0.00211986 0.00013596 0.00099545 atom 19 type 2 force = -0.00112624 0.00126368 0.00056491 atom 20 type 2 force = -0.00058818 -0.00055136 -0.00107553 atom 21 type 2 force = -0.00212070 -0.00013586 0.00099570 atom 22 type 2 force = 0.00112612 -0.00126326 0.00056447 atom 23 type 2 force = -0.00058850 0.00055150 0.00107593 atom 24 type 2 force = -0.00212007 0.00013590 -0.00099545 atom 25 type 2 force = 0.00112637 0.00126388 -0.00056492 atom 26 type 2 force = 0.00058816 -0.00055133 0.00107552 atom 27 type 2 force = 0.00212070 -0.00013584 -0.00099567 atom 28 type 2 force = -0.00112611 -0.00126327 -0.00056445 Total force = 0.014661 Total SCF correction = 0.000002 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 6.30 0.00002571 0.00000000 0.00000000 3.78 0.00 0.00 0.00000000 0.00005427 0.00000000 0.00 7.98 0.00 0.00000000 0.00000000 0.00004849 0.00 0.00 7.13 Entering Dynamics; it = 10 time = 0.01307 pico-seconds new lattice vectors (alat unit) : 1.008197072 0.000000000 0.000000016 0.000000000 1.210966639 0.000000001 0.000000027 0.000000002 1.652586719 new unit-cell volume = 1895.7832 (a.u.)^3 new positions in cryst coord C 0.633637303 0.444030196 0.623316497 C 0.866362988 0.555969823 0.123316206 C 0.366362791 0.944030193 0.876683621 C 0.133637008 0.055969825 0.376683805 N 0.861264063 0.586956972 0.625944754 N 0.638735929 0.413043023 0.125944736 N 0.138735927 0.086956983 0.874055254 N 0.361264068 0.913043024 0.374055265 O 0.018360901 0.572019752 0.517588023 O 0.881441186 0.716806914 0.734131800 O 0.481639136 0.427980244 0.017587997 O 0.618558816 0.283193096 0.234131802 O 0.981639050 0.072019760 0.982411966 O 0.118558812 0.216806915 0.765868197 O 0.518360857 0.927980246 0.482412007 O 0.381441181 0.783193095 0.265868196 H 0.571554820 0.419516774 0.743563312 H 0.484933868 0.527841484 0.557077622 H 0.686676096 0.296513539 0.564488913 H 0.928445236 0.580483126 0.243563092 H 0.015067032 0.472158720 0.057077229 H 0.813323918 0.703486521 0.064488846 H 0.428445216 0.919516788 0.756436786 H 0.515066400 0.027841441 0.942922523 H 0.313323795 0.796513511 0.935511134 H 0.071554759 0.080483134 0.256436921 H 0.984932950 0.972158729 0.442922788 H 0.186676101 0.203486521 0.435511161 new positions in cart coord (alat unit) C 0.638831290 0.537705756 1.030084576 C 0.873464631 0.673260908 0.203790739 C 0.369365917 1.143189071 1.448795716 C 0.134732450 0.067777592 0.622502656 N 0.868323924 0.710785312 1.034428002 N 0.643971697 0.500181322 0.208134608 N 0.139873179 0.105302007 1.444452106 N 0.364225386 1.105664643 0.618158770 O 0.018511421 0.692696838 0.855359094 O 0.888666442 0.868029260 1.213216478 O 0.485587168 0.518269797 0.029065699 O 0.623629193 0.342937393 0.386923116 O 0.989685642 0.087213528 1.623520984 O 0.119530667 0.262545942 1.265663614 O 0.522609911 1.123753120 0.797227686 O 0.384567889 0.948420710 0.439370257 H 0.576239916 0.508020820 1.228802864 H 0.488908920 0.639198429 0.920619088 H 0.692304845 0.359068005 0.932866892 H 0.936055775 0.702945701 0.402509147 H 0.015190539 0.571768459 0.094325072 H 0.819990794 0.851898708 0.106573425 H 0.431957233 1.113504155 1.250077394 H 0.519288462 0.033715059 1.558261247 H 0.315892157 0.964551292 1.546013281 H 0.072141306 0.097462391 0.423784251 H 0.993006528 1.177251790 0.731968335 H 0.188206311 0.246415389 0.719719964 Ekin = 0.00426440 Ryd T = 29.5 K Etot = -393.59162073 second order charge density extrapolation NEW K-POINTS 0.2479674 0.2064466 0.1512780 0.5000000 0.2479674 0.2064466 -0.1512780 0.5000000 0.2479674 -0.2064466 0.1512780 0.5000000 0.2479674 -0.2064466 -0.1512780 0.5000000 extrapolated charge 96.26619, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 325.81 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 327.51 secs total energy = -393.59283119 ryd estimated scf accuracy < 0.00239031 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.49E-06, avg # of iterations = 3.0 total cpu time spent up to now is 329.83 secs total energy = -393.59588280 ryd estimated scf accuracy < 0.00766002 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.49E-06, avg # of iterations = 2.0 total cpu time spent up to now is 331.50 secs total energy = -393.59651846 ryd estimated scf accuracy < 0.00095153 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.91E-07, avg # of iterations = 1.0 total cpu time spent up to now is 332.69 secs total energy = -393.59652022 ryd estimated scf accuracy < 0.00085305 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.89E-07, avg # of iterations = 1.0 total cpu time spent up to now is 333.89 secs total energy = -393.59652642 ryd estimated scf accuracy < 0.00080624 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.40E-07, avg # of iterations = 1.0 total cpu time spent up to now is 335.09 secs total energy = -393.59626184 ryd estimated scf accuracy < 0.00079314 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.26E-07, avg # of iterations = 1.0 total cpu time spent up to now is 336.28 secs total energy = -393.59619843 ryd estimated scf accuracy < 0.00021337 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 3.0 total cpu time spent up to now is 338.15 secs total energy = -393.59625500 ryd estimated scf accuracy < 0.00003073 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.20E-08, avg # of iterations = 1.0 total cpu time spent up to now is 339.35 secs total energy = -393.59625019 ryd estimated scf accuracy < 0.00002413 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.51E-08, avg # of iterations = 1.0 total cpu time spent up to now is 340.54 secs total energy = -393.59624852 ryd estimated scf accuracy < 0.00001072 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 1.0 total cpu time spent up to now is 341.76 secs total energy = -393.59624754 ryd estimated scf accuracy < 0.00000478 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.98E-09, avg # of iterations = 2.0 total cpu time spent up to now is 343.14 secs total energy = -393.59624727 ryd estimated scf accuracy < 0.00000149 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 344.94 secs total energy = -393.59624763 ryd estimated scf accuracy < 0.00000057 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.94E-10, avg # of iterations = 3.0 total cpu time spent up to now is 347.01 secs total energy = -393.59624731 ryd estimated scf accuracy < 0.00000150 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.94E-10, avg # of iterations = 4.0 total cpu time spent up to now is 349.21 secs total energy = -393.59624755 ryd estimated scf accuracy < 0.00000020 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.09E-10, avg # of iterations = 3.0 total cpu time spent up to now is 350.77 secs total energy = -393.59624757 ryd estimated scf accuracy < 0.00000002 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.03E-11, avg # of iterations = 3.0 total cpu time spent up to now is 352.44 secs total energy = -393.59624757 ryd estimated scf accuracy < 6.5E-09 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.75E-12, avg # of iterations = 4.0 total cpu time spent up to now is 354.17 secs total energy = -393.59624757 ryd estimated scf accuracy < 3.5E-09 ryd iteration # 19 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.65E-12, avg # of iterations = 4.0 total cpu time spent up to now is 355.77 secs total energy = -393.59624757 ryd estimated scf accuracy < 2.8E-10 ryd iteration # 20 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.94E-13, avg # of iterations = 3.0 total cpu time spent up to now is 357.29 secs total energy = -393.59624757 ryd estimated scf accuracy < 6.5E-11 ryd iteration # 21 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.74E-14, avg # of iterations = 3.8 total cpu time spent up to now is 358.95 secs total energy = -393.59624757 ryd estimated scf accuracy < 1.1E-11 ryd iteration # 22 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.13E-14, avg # of iterations = 4.0 total cpu time spent up to now is 360.91 secs End of self-consistent calculation ! total energy = -393.59624757 ryd estimated scf accuracy < 3.3E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00413057 0.00246012 0.00337809 atom 2 type 1 force = -0.00412959 -0.00246179 0.00337843 atom 3 type 1 force = -0.00413043 0.00246042 -0.00337811 atom 4 type 1 force = 0.00412954 -0.00246177 -0.00337840 atom 5 type 3 force = -0.00059859 -0.00150628 0.00090824 atom 6 type 3 force = 0.00060002 0.00150628 0.00090712 atom 7 type 3 force = 0.00059902 -0.00150624 -0.00090797 atom 8 type 3 force = -0.00060014 0.00150618 -0.00090727 atom 9 type 4 force = -0.00317895 0.00023500 0.00007819 atom 10 type 4 force = 0.00026856 -0.00275438 -0.00337241 atom 11 type 4 force = 0.00317855 -0.00023504 0.00007823 atom 12 type 4 force = -0.00026846 0.00275492 -0.00337252 atom 13 type 4 force = 0.00317901 0.00023502 -0.00007830 atom 14 type 4 force = -0.00026850 -0.00275462 0.00337254 atom 15 type 4 force = -0.00317865 -0.00023513 -0.00007843 atom 16 type 4 force = 0.00026855 0.00275503 0.00337277 atom 17 type 2 force = 0.00059990 0.00055329 -0.00064915 atom 18 type 2 force = 0.00113065 0.00077958 0.00033207 atom 19 type 2 force = -0.00053851 0.00032683 0.00005222 atom 20 type 2 force = -0.00059960 -0.00055318 -0.00064930 atom 21 type 2 force = -0.00113309 -0.00077874 0.00033345 atom 22 type 2 force = 0.00053846 -0.00032659 0.00005195 atom 23 type 2 force = -0.00059973 0.00055322 0.00064915 atom 24 type 2 force = -0.00113128 0.00077926 -0.00033238 atom 25 type 2 force = 0.00053867 0.00032691 -0.00005216 atom 26 type 2 force = 0.00059949 -0.00055312 0.00064920 atom 27 type 2 force = 0.00113303 -0.00077872 -0.00033338 atom 28 type 2 force = -0.00053848 -0.00032648 -0.00005186 Total force = 0.016813 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 6.08 0.00002443 0.00000000 0.00000000 3.59 0.00 0.00 0.00000000 0.00005253 0.00000000 0.00 7.73 0.00 0.00000000 0.00000000 0.00004706 0.00 0.00 6.92 Entering Dynamics; it = 11 time = 0.01452 pico-seconds new lattice vectors (alat unit) : 1.009306279 0.000000000 0.000000025 0.000000000 1.212136838 0.000000001 0.000000041 0.000000002 1.653799902 new unit-cell volume = 1901.0975 (a.u.)^3 new positions in cryst coord C 0.633744230 0.444083750 0.623369950 C 0.866256187 0.555916282 0.123369614 C 0.366255903 0.944083736 0.876630185 C 0.133743806 0.055916286 0.376630398 N 0.861256531 0.586941695 0.625951642 N 0.638743481 0.413058303 0.125951616 N 0.138743466 0.086941706 0.874048367 N 0.361256515 0.913058303 0.374048383 O 0.018000799 0.572042120 0.517594679 O 0.881451081 0.716721073 0.734054692 O 0.481999229 0.427957870 0.017594657 O 0.618548925 0.283278950 0.234054694 O 0.981999143 0.072042129 0.982405302 O 0.118548919 0.216721069 0.765945306 O 0.518000769 0.927957864 0.482405332 O 0.381451075 0.783278947 0.265945305 H 0.571724458 0.419646989 0.743455778 H 0.485396805 0.528128429 0.557156725 H 0.686268386 0.296710008 0.564507722 H 0.928275704 0.580352955 0.243455539 H 0.014603452 0.471872337 0.057156625 H 0.813731617 0.703290193 0.064507531 H 0.428275620 0.919646989 0.756544326 H 0.514603293 0.028128209 0.942843356 H 0.313731500 0.796709964 0.935492364 H 0.071724275 0.080352966 0.256544466 H 0.985396502 0.971872352 0.442843409 H 0.186268391 0.203290268 0.435492521 new positions in cart coord (alat unit) C 0.639642056 0.538290273 1.030929179 C 0.874317813 0.673846604 0.204028678 C 0.369664418 1.144358676 1.449770924 C 0.134988478 0.067778191 0.622871319 N 0.869271650 0.711453652 1.035198787 N 0.644687811 0.500683185 0.208298787 N 0.140034687 0.105385246 1.445501108 N 0.364618484 1.106751605 0.618601190 O 0.018168341 0.693393328 0.855998031 O 0.889654141 0.868764016 1.213979600 O 0.486484849 0.518743500 0.029098055 O 0.624305323 0.343372851 0.387079646 O 0.991137942 0.087324920 1.624701817 O 0.119652199 0.262695593 1.266720275 O 0.522821448 1.124811912 0.797801906 O 0.385000976 0.949441267 0.439820329 H 0.577045116 0.508669576 1.229527107 H 0.489914066 0.640163925 0.921425750 H 0.692655014 0.359653132 0.933582834 H 0.936914506 0.703467196 0.402626771 H 0.014739358 0.571973842 0.094525621 H 0.821304433 0.852483951 0.106682569 H 0.432261303 1.114737995 1.251172944 H 0.519392373 0.034095240 1.559274262 H 0.316651211 0.965721498 1.547117189 H 0.072391772 0.097398791 0.424273214 H 0.994566894 1.178042281 0.732374413 H 0.188001875 0.246415624 0.720217493 Ekin = 0.00421001 Ryd T = 28.1 K Etot = -393.59203756 second order charge density extrapolation NEW K-POINTS 0.2476949 0.2062473 0.1511670 0.5000000 0.2476949 0.2062473 -0.1511670 0.5000000 0.2476949 -0.2062473 0.1511670 0.5000000 0.2476949 -0.2062473 -0.1511670 0.5000000 extrapolated charge 96.27307, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 366.30 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 367.94 secs total energy = -393.59310699 ryd estimated scf accuracy < 0.00237557 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.47E-06, avg # of iterations = 4.0 total cpu time spent up to now is 370.52 secs total energy = -393.59629759 ryd estimated scf accuracy < 0.00760290 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.47E-06, avg # of iterations = 2.0 total cpu time spent up to now is 372.15 secs total energy = -393.59678257 ryd estimated scf accuracy < 0.00100159 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 1.0 total cpu time spent up to now is 373.34 secs total energy = -393.59669806 ryd estimated scf accuracy < 0.00062659 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.53E-07, avg # of iterations = 1.0 total cpu time spent up to now is 374.54 secs total energy = -393.59656391 ryd estimated scf accuracy < 0.00035372 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.68E-07, avg # of iterations = 3.0 total cpu time spent up to now is 376.26 secs total energy = -393.59660319 ryd estimated scf accuracy < 0.00002382 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 3.0 total cpu time spent up to now is 378.30 secs total energy = -393.59661154 ryd estimated scf accuracy < 0.00000385 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 380.11 secs total energy = -393.59661216 ryd estimated scf accuracy < 0.00000061 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.33E-10, avg # of iterations = 3.0 total cpu time spent up to now is 381.94 secs total energy = -393.59661222 ryd estimated scf accuracy < 0.00000061 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.33E-10, avg # of iterations = 3.0 total cpu time spent up to now is 383.38 secs total energy = -393.59661203 ryd estimated scf accuracy < 0.00000053 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.54E-10, avg # of iterations = 2.0 total cpu time spent up to now is 384.96 secs total energy = -393.59661208 ryd estimated scf accuracy < 0.00000004 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.57E-11, avg # of iterations = 4.0 total cpu time spent up to now is 386.69 secs total energy = -393.59661208 ryd estimated scf accuracy < 0.00000002 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.31E-11, avg # of iterations = 3.0 total cpu time spent up to now is 388.40 secs total energy = -393.59661208 ryd estimated scf accuracy < 3.6E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.72E-12, avg # of iterations = 4.0 total cpu time spent up to now is 390.84 secs total energy = -393.59661208 ryd estimated scf accuracy < 0.00000001 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.72E-12, avg # of iterations = 4.0 total cpu time spent up to now is 393.15 secs total energy = -393.59661208 ryd estimated scf accuracy < 2.8E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.93E-13, avg # of iterations = 3.0 total cpu time spent up to now is 395.00 secs total energy = -393.59661208 ryd estimated scf accuracy < 5.6E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.88E-14, avg # of iterations = 4.0 total cpu time spent up to now is 397.11 secs total energy = -393.59661208 ryd estimated scf accuracy < 8.6E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.88E-14, avg # of iterations = 4.0 total cpu time spent up to now is 398.79 secs End of self-consistent calculation ! total energy = -393.59661208 ryd estimated scf accuracy < 1.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00408031 0.00376465 0.00255014 atom 2 type 1 force = -0.00408473 -0.00376167 0.00255364 atom 3 type 1 force = -0.00408164 0.00376387 -0.00255102 atom 4 type 1 force = 0.00408469 -0.00376119 -0.00255334 atom 5 type 3 force = -0.00096938 -0.00178119 0.00122589 atom 6 type 3 force = 0.00097078 0.00178120 0.00122471 atom 7 type 3 force = 0.00096977 -0.00178113 -0.00122547 atom 8 type 3 force = -0.00097099 0.00178095 -0.00122512 atom 9 type 4 force = -0.00295554 0.00021955 0.00004809 atom 10 type 4 force = 0.00022161 -0.00312549 -0.00372970 atom 11 type 4 force = 0.00295534 -0.00021958 0.00004838 atom 12 type 4 force = -0.00022147 0.00312616 -0.00372993 atom 13 type 4 force = 0.00295560 0.00021956 -0.00004818 atom 14 type 4 force = -0.00022146 -0.00312569 0.00372971 atom 15 type 4 force = -0.00295532 -0.00021951 -0.00004819 atom 16 type 4 force = 0.00022152 0.00312612 0.00372994 atom 17 type 2 force = 0.00038574 0.00046949 0.00013330 atom 18 type 2 force = 0.00121357 0.00048580 0.00059938 atom 19 type 2 force = -0.00007644 0.00007919 -0.00011528 atom 20 type 2 force = -0.00038564 -0.00046927 0.00013293 atom 21 type 2 force = -0.00121078 -0.00048861 0.00059685 atom 22 type 2 force = 0.00007672 -0.00008015 -0.00011468 atom 23 type 2 force = -0.00038570 0.00046942 -0.00013316 atom 24 type 2 force = -0.00121289 0.00048652 -0.00059869 atom 25 type 2 force = 0.00007661 0.00007950 0.00011512 atom 26 type 2 force = 0.00038565 -0.00046925 -0.00013277 atom 27 type 2 force = 0.00121096 -0.00048851 -0.00059694 atom 28 type 2 force = -0.00007686 -0.00008074 0.00011438 Total force = 0.017658 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 5.72 0.00002235 0.00000000 0.00000000 3.29 0.00 0.00 0.00000000 0.00004712 0.00000000 0.00 6.93 0.00 0.00000000 0.00000000 0.00004718 0.00 0.00 6.94 Entering Dynamics; it = 12 time = 0.01597 pico-seconds new lattice vectors (alat unit) : 1.010439465 0.000000000 0.000000022 0.000000000 1.213348139 0.000000002 0.000000036 0.000000003 1.655043243 new unit-cell volume = 1906.5662 (a.u.)^3 new positions in cryst coord C 0.633875838 0.444186748 0.623419535 C 0.866124528 0.555813448 0.123419232 C 0.366124285 0.944186684 0.876580595 C 0.133875468 0.055813462 0.376580784 N 0.861240163 0.586917066 0.625964174 N 0.638759874 0.413082935 0.125964138 N 0.138759841 0.086917076 0.874035839 N 0.361240119 0.913082931 0.374035858 O 0.017622983 0.572065611 0.517598365 O 0.881459746 0.716617836 0.733964218 O 0.482377035 0.427934375 0.017598367 O 0.618540266 0.283382202 0.233964221 O 0.982376951 0.072065619 0.982401609 O 0.118540260 0.216617827 0.766035780 O 0.517622967 0.927934376 0.482401639 O 0.381459736 0.783382199 0.266035779 H 0.571872654 0.419800173 0.743496704 H 0.485989031 0.528320121 0.557338569 H 0.686149666 0.296823351 0.564372930 H 0.928127480 0.580199781 0.243496388 H 0.014010921 0.471678849 0.057338204 H 0.813851748 0.703174526 0.064372535 H 0.428127412 0.919800174 0.756503429 H 0.514010985 0.028320353 0.942661597 H 0.313850824 0.796824046 0.935627268 H 0.071872545 0.080199759 0.256503650 H 0.985989021 0.971678943 0.442661833 H 0.186147576 0.203173263 0.435627587 new positions in cart coord (alat unit) C 0.640493185 0.538953166 1.031786303 C 0.875166410 0.674395214 0.204264186 C 0.369946458 1.145627158 1.450778800 C 0.135273070 0.067721161 0.623257485 N 0.870231072 0.712134731 1.035997796 N 0.645428190 0.501213411 0.208476110 N 0.140208451 0.105460675 1.446567113 N 0.365011286 1.107887476 0.619045529 O 0.017806976 0.694114746 0.856647678 O 0.890661741 0.869506920 1.214742540 O 0.487412794 0.519233377 0.029126070 O 0.624997504 0.343841269 0.387220916 O 0.992632476 0.087440688 1.625917165 O 0.119777784 0.262832839 1.267822344 O 0.523026691 1.125907450 0.798395586 O 0.385441981 0.950515333 0.440300729 H 0.577842726 0.509363760 1.230519210 H 0.491062517 0.641036237 0.922419445 H 0.693312722 0.360150062 0.934061620 H 0.937816644 0.703984325 0.402997073 H 0.014157189 0.572310654 0.094897209 H 0.822347928 0.853195502 0.106539348 H 0.432596860 1.116037831 1.252045900 H 0.519377018 0.034362450 1.560145718 H 0.317127292 0.966824976 1.548503597 H 0.072622865 0.097310230 0.424524635 H 0.996282235 1.178984838 0.732624498 H 0.188090873 0.246519902 0.720982499 Ekin = 0.00453829 Ryd T = 27.1 K Etot = -393.59207379 second order charge density extrapolation NEW K-POINTS 0.2474171 0.2060414 0.1510534 0.5000000 0.2474171 0.2060414 -0.1510535 0.5000000 0.2474171 -0.2060414 0.1510535 0.5000000 0.2474171 -0.2060414 -0.1510535 0.5000000 extrapolated charge 96.27941, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 404.35 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 405.99 secs total energy = -393.59329455 ryd estimated scf accuracy < 0.00250865 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.61E-06, avg # of iterations = 3.0 total cpu time spent up to now is 408.31 secs total energy = -393.59665078 ryd estimated scf accuracy < 0.00786637 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.61E-06, avg # of iterations = 2.0 total cpu time spent up to now is 409.99 secs total energy = -393.59705544 ryd estimated scf accuracy < 0.00104306 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 1.0 total cpu time spent up to now is 411.18 secs total energy = -393.59695948 ryd estimated scf accuracy < 0.00045015 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.69E-07, avg # of iterations = 2.0 total cpu time spent up to now is 412.56 secs total energy = -393.59698823 ryd estimated scf accuracy < 0.00010874 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 3.0 total cpu time spent up to now is 413.97 secs total energy = -393.59697532 ryd estimated scf accuracy < 0.00007367 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.67E-08, avg # of iterations = 1.0 total cpu time spent up to now is 415.18 secs total energy = -393.59696407 ryd estimated scf accuracy < 0.00002551 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.66E-08, avg # of iterations = 3.0 total cpu time spent up to now is 417.08 secs total energy = -393.59697232 ryd estimated scf accuracy < 0.00000088 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 419.00 secs total energy = -393.59697245 ryd estimated scf accuracy < 0.00000040 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.19E-10, avg # of iterations = 2.0 total cpu time spent up to now is 420.49 secs total energy = -393.59697247 ryd estimated scf accuracy < 0.00000005 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.17E-11, avg # of iterations = 3.0 total cpu time spent up to now is 422.28 secs total energy = -393.59697248 ryd estimated scf accuracy < 0.00000002 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 2.0 total cpu time spent up to now is 423.64 secs total energy = -393.59697248 ryd estimated scf accuracy < 5.8E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.04E-12, avg # of iterations = 2.0 total cpu time spent up to now is 425.03 secs total energy = -393.59697248 ryd estimated scf accuracy < 1.3E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.33E-12, avg # of iterations = 2.0 total cpu time spent up to now is 426.56 secs total energy = -393.59697248 ryd estimated scf accuracy < 1.1E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.12E-12, avg # of iterations = 3.0 total cpu time spent up to now is 428.36 secs total energy = -393.59697248 ryd estimated scf accuracy < 4.4E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.63E-13, avg # of iterations = 4.0 total cpu time spent up to now is 430.07 secs total energy = -393.59697248 ryd estimated scf accuracy < 5.9E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.12E-14, avg # of iterations = 4.0 total cpu time spent up to now is 431.73 secs End of self-consistent calculation ! total energy = -393.59697248 ryd estimated scf accuracy < 2.7E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00511623 0.00220359 0.00303134 atom 2 type 1 force = -0.00511168 -0.00222169 0.00303654 atom 3 type 1 force = -0.00511487 0.00220923 -0.00303312 atom 4 type 1 force = 0.00510926 -0.00222957 -0.00303959 atom 5 type 3 force = -0.00122439 -0.00185883 0.00130883 atom 6 type 3 force = 0.00122514 0.00185939 0.00130929 atom 7 type 3 force = 0.00122477 -0.00185912 -0.00130896 atom 8 type 3 force = -0.00122506 0.00185924 -0.00130905 atom 9 type 4 force = -0.00269738 0.00017916 0.00003689 atom 10 type 4 force = 0.00023700 -0.00330147 -0.00383076 atom 11 type 4 force = 0.00269702 -0.00017928 0.00003661 atom 12 type 4 force = -0.00023672 0.00330226 -0.00383150 atom 13 type 4 force = 0.00269730 0.00017927 -0.00003672 atom 14 type 4 force = -0.00023686 -0.00330190 0.00383116 atom 15 type 4 force = -0.00269727 -0.00017917 -0.00003676 atom 16 type 4 force = 0.00023669 0.00330217 0.00383124 atom 17 type 2 force = 0.00072378 0.00044701 -0.00073964 atom 18 type 2 force = 0.00022652 0.00096438 0.00000827 atom 19 type 2 force = -0.00037932 0.00154302 0.00087597 atom 20 type 2 force = -0.00072310 -0.00044631 -0.00073921 atom 21 type 2 force = -0.00022795 -0.00096288 0.00001042 atom 22 type 2 force = 0.00037468 -0.00152812 0.00086878 atom 23 type 2 force = -0.00072357 0.00044674 0.00073956 atom 24 type 2 force = -0.00022691 0.00096412 -0.00000889 atom 25 type 2 force = 0.00037772 0.00153820 -0.00087372 atom 26 type 2 force = 0.00072299 -0.00044603 0.00073902 atom 27 type 2 force = 0.00022791 -0.00096352 -0.00001086 atom 28 type 2 force = -0.00037192 -0.00151988 -0.00086513 Total force = 0.018480 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 5.05 0.00002308 0.00000000 0.00000001 3.39 0.00 0.00 0.00000000 0.00003893 0.00000000 0.00 5.73 0.00 0.00000001 0.00000000 0.00004106 0.00 0.00 6.04 Entering Dynamics; it = 13 time = 0.01742 pico-seconds new lattice vectors (alat unit) : 1.011597486 0.000000004 0.000000028 0.000000005 1.214593503 0.000000003 0.000000045 0.000000005 1.656312916 new unit-cell volume = 1912.1761 (a.u.)^3 new positions in cryst coord C 0.634070402 0.444253726 0.623489981 C 0.865930128 0.555745864 0.123489808 C 0.365929780 0.944253847 0.876510108 C 0.134069777 0.055745617 0.376510133 N 0.861212602 0.586882533 0.625982046 N 0.638787445 0.413117472 0.125982014 N 0.138787407 0.086882543 0.874017967 N 0.361212547 0.913117468 0.374017984 O 0.017229001 0.572087379 0.517601690 O 0.881470236 0.716496037 0.733860355 O 0.482771005 0.427912589 0.017601665 O 0.618529789 0.283504016 0.233860350 O 0.982770924 0.072087401 0.982398300 O 0.118529776 0.216496020 0.766139645 O 0.517228999 0.927912607 0.482398327 O 0.381470211 0.783504014 0.266139647 H 0.572020146 0.419872560 0.743398748 H 0.486069312 0.528690094 0.557333570 H 0.686106561 0.296972930 0.564437146 H 0.927980042 0.580127467 0.243398435 H 0.013928992 0.471306045 0.057333867 H 0.813894837 0.703024588 0.064436999 H 0.427979940 0.919872528 0.756601389 H 0.513930280 0.028691073 0.942666406 H 0.313893903 0.796973717 0.935562977 H 0.072020024 0.080127463 0.256601617 H 0.986070868 0.971306118 0.442666044 H 0.186104520 0.203023127 0.435562960 new positions in cart coord (alat unit) C 0.641424055 0.539587694 1.032694527 C 0.875972748 0.675005319 0.204537790 C 0.370173690 1.146884593 1.451775027 C 0.135624666 0.067708266 0.623618600 N 0.871200534 0.712823718 1.036822174 N 0.646195781 0.501769800 0.208665656 N 0.140397032 0.105526976 1.447647251 N 0.365401726 1.109066548 0.619490830 O 0.017428840 0.694853617 0.857310367 O 0.891693112 0.870251438 1.215502411 O 0.488369938 0.519739853 0.029153879 O 0.625703192 0.344342139 0.387345937 O 0.994168641 0.087556897 1.627159020 O 0.119904459 0.262954664 1.268966994 O 0.523227581 1.127036629 0.799002597 O 0.385894322 0.951638888 0.440810548 H 0.578654177 0.509974489 1.231300965 H 0.491706522 0.642143558 0.923118806 H 0.694063700 0.360701396 0.934884555 H 0.938742292 0.704619058 0.403144000 H 0.014090538 0.572445260 0.094962826 H 0.823333977 0.853889101 0.106727858 H 0.432943470 1.117271202 1.253168668 H 0.519890622 0.034847997 1.561350558 H 0.317534329 0.967999105 1.549585054 H 0.072855287 0.097322297 0.425012576 H 0.997506835 1.179742106 0.733193516 H 0.188262885 0.246590574 0.721428562 Ekin = 0.00485204 Ryd T = 26.3 K Etot = -393.59212044 second order charge density extrapolation NEW K-POINTS 0.2471339 0.2058302 0.1509377 0.5000000 0.2471339 0.2058302 -0.1509377 0.5000000 0.2471339 -0.2058302 0.1509377 0.5000000 0.2471339 -0.2058302 -0.1509377 0.5000000 extrapolated charge 96.28512, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 437.15 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 438.79 secs total energy = -393.59346672 ryd estimated scf accuracy < 0.00264224 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.75E-06, avg # of iterations = 3.0 total cpu time spent up to now is 441.11 secs total energy = -393.59696984 ryd estimated scf accuracy < 0.00818347 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.75E-06, avg # of iterations = 2.0 total cpu time spent up to now is 442.74 secs total energy = -393.59737249 ryd estimated scf accuracy < 0.00107490 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 1.0 total cpu time spent up to now is 443.93 secs total energy = -393.59728626 ryd estimated scf accuracy < 0.00041708 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.34E-07, avg # of iterations = 2.0 total cpu time spent up to now is 445.41 secs total energy = -393.59733055 ryd estimated scf accuracy < 0.00007881 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.21E-08, avg # of iterations = 1.0 total cpu time spent up to now is 446.61 secs total energy = -393.59733537 ryd estimated scf accuracy < 0.00007084 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.38E-08, avg # of iterations = 1.0 total cpu time spent up to now is 447.80 secs total energy = -393.59730010 ryd estimated scf accuracy < 0.00007230 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.38E-08, avg # of iterations = 2.0 total cpu time spent up to now is 449.43 secs total energy = -393.59730855 ryd estimated scf accuracy < 0.00000711 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.40E-09, avg # of iterations = 3.0 total cpu time spent up to now is 451.54 secs total energy = -393.59731133 ryd estimated scf accuracy < 0.00000273 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.84E-09, avg # of iterations = 1.0 total cpu time spent up to now is 452.79 secs total energy = -393.59731082 ryd estimated scf accuracy < 0.00000182 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 2.0 total cpu time spent up to now is 454.11 secs total energy = -393.59731072 ryd estimated scf accuracy < 0.00000060 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.30E-10, avg # of iterations = 2.0 total cpu time spent up to now is 455.63 secs total energy = -393.59731075 ryd estimated scf accuracy < 0.00000013 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 2.0 total cpu time spent up to now is 457.04 secs total energy = -393.59731075 ryd estimated scf accuracy < 0.00000004 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.72E-11, avg # of iterations = 3.0 total cpu time spent up to now is 458.83 secs total energy = -393.59731075 ryd estimated scf accuracy < 0.00000001 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.17E-11, avg # of iterations = 3.0 total cpu time spent up to now is 460.63 secs total energy = -393.59731075 ryd estimated scf accuracy < 1.4E-09 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.50E-12, avg # of iterations = 3.0 total cpu time spent up to now is 462.27 secs total energy = -393.59731075 ryd estimated scf accuracy < 4.7E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.85E-14, avg # of iterations = 4.0 total cpu time spent up to now is 464.67 secs total energy = -393.59731075 ryd estimated scf accuracy < 7.2E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.85E-14, avg # of iterations = 4.0 total cpu time spent up to now is 466.43 secs total energy = -393.59731075 ryd estimated scf accuracy < 2.2E-11 ryd iteration # 19 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.27E-14, avg # of iterations = 3.0 total cpu time spent up to now is 467.92 secs End of self-consistent calculation ! total energy = -393.59731075 ryd estimated scf accuracy < 3.4E-13 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00302107 0.00377209 0.00065528 atom 2 type 1 force = -0.00301977 -0.00378813 0.00066000 atom 3 type 1 force = -0.00302077 0.00377684 -0.00065675 atom 4 type 1 force = 0.00301847 -0.00379422 -0.00066252 atom 5 type 3 force = -0.00151353 -0.00207586 0.00121060 atom 6 type 3 force = 0.00151143 0.00207605 0.00121196 atom 7 type 3 force = 0.00151299 -0.00207590 -0.00121093 atom 8 type 3 force = -0.00151163 0.00207517 -0.00121210 atom 9 type 4 force = -0.00245780 0.00009653 -0.00002067 atom 10 type 4 force = 0.00023721 -0.00325160 -0.00367423 atom 11 type 4 force = 0.00245827 -0.00009635 -0.00002037 atom 12 type 4 force = -0.00023743 0.00325124 -0.00367420 atom 13 type 4 force = 0.00245814 0.00009647 0.00002053 atom 14 type 4 force = -0.00023722 -0.00325156 0.00367423 atom 15 type 4 force = -0.00245835 -0.00009619 0.00002033 atom 16 type 4 force = 0.00023765 0.00325123 0.00367418 atom 17 type 2 force = 0.00066492 0.00046928 -0.00015254 atom 18 type 2 force = 0.00258021 -0.00080401 0.00169049 atom 19 type 2 force = -0.00040412 0.00199673 0.00095786 atom 20 type 2 force = -0.00066399 -0.00046941 -0.00015126 atom 21 type 2 force = -0.00257819 0.00080697 0.00169070 atom 22 type 2 force = 0.00040134 -0.00198358 0.00094995 atom 23 type 2 force = -0.00066464 0.00046928 0.00015211 atom 24 type 2 force = -0.00257963 -0.00080458 -0.00169058 atom 25 type 2 force = 0.00040311 0.00199260 -0.00095554 atom 26 type 2 force = 0.00066364 -0.00046935 0.00015017 atom 27 type 2 force = 0.00257745 0.00080565 -0.00169054 atom 28 type 2 force = -0.00039884 -0.00197540 -0.00094615 Total force = 0.017660 Total SCF correction = 0.000001 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 4.08 0.00001376 0.00000000 0.00000000 2.02 0.00 0.00 0.00000000 0.00003072 0.00000000 0.00 4.52 0.00 0.00000000 0.00000000 0.00003876 0.00 0.00 5.70 Entering Dynamics; it = 14 time = 0.01888 pico-seconds new lattice vectors (alat unit) : 1.012770635 0.000000010 0.000000034 0.000000012 1.215865850 0.000000005 0.000000056 0.000000007 1.657607517 new unit-cell volume = 1917.8970 (a.u.)^3 new positions in cryst coord C 0.634213661 0.444409594 0.623507033 C 0.865787038 0.555589466 0.123506986 C 0.365786567 0.944409871 0.876493017 C 0.134212784 0.055588997 0.376492884 N 0.861171116 0.586835312 0.626002094 N 0.638828883 0.413164713 0.126002092 N 0.138828881 0.086835316 0.873997912 N 0.361171098 0.913164695 0.373997901 O 0.016820296 0.572100246 0.517599272 O 0.881482499 0.716355876 0.733743835 O 0.483179704 0.427899754 0.017599280 O 0.618517514 0.283644177 0.233743818 O 0.983179624 0.072100255 0.982400701 O 0.118517513 0.216355856 0.766256170 O 0.516820302 0.927899795 0.482400707 O 0.381482498 0.783644175 0.266256179 H 0.572244521 0.420005548 0.743373499 H 0.486276936 0.528621422 0.557418109 H 0.686029621 0.297294214 0.564548798 H 0.927756053 0.579994465 0.243373470 H 0.013721108 0.471375022 0.057418575 H 0.813971625 0.702703936 0.064548226 H 0.427755688 0.920005508 0.756626542 H 0.513722565 0.028622326 0.942581811 H 0.313970765 0.797294780 0.935451446 H 0.072243876 0.079994485 0.256626345 H 0.986278834 0.971375051 0.442581291 H 0.186027991 0.202702905 0.435451873 new positions in cart coord (alat unit) C 0.642313012 0.540342459 1.033529969 C 0.876843702 0.675522268 0.204726141 C 0.370457955 1.148275721 1.452881431 C 0.135926788 0.067588767 0.624077439 N 0.872168861 0.713513029 1.037665809 N 0.646987146 0.502352873 0.208862038 N 0.140601864 0.105580103 1.448745514 N 0.365783514 1.110285774 0.619941749 O 0.017035138 0.695597156 0.857976448 O 0.892739640 0.870992661 1.216259330 O 0.489350222 0.520268704 0.029172718 O 0.626416391 0.344873277 0.387455532 O 0.995735508 0.087664255 1.628434821 O 0.120031103 0.263059704 1.270151992 O 0.523420464 1.128201682 0.799631061 O 0.386354297 0.952806197 0.441348262 H 0.579552493 0.510670414 1.232221522 H 0.492487039 0.642732743 0.923980467 H 0.694790691 0.361469894 0.935800356 H 0.939604108 0.705195474 0.403417728 H 0.013896344 0.573128792 0.095177465 H 0.824366572 0.854393728 0.106995656 H 0.433218454 1.118603289 1.254189863 H 0.520283182 0.034800921 1.562430713 H 0.317980433 0.969403505 1.550611363 H 0.073166492 0.097262565 0.425385762 H 0.998874277 1.181061766 0.733626114 H 0.188403714 0.246459545 0.721808306 Ekin = 0.00509203 Ryd T = 25.7 K Etot = -393.59221872 second order charge density extrapolation NEW K-POINTS 0.2468476 0.2056148 0.1508198 0.5000000 0.2468476 0.2056148 -0.1508198 0.5000000 0.2468476 -0.2056148 0.1508198 0.5000000 0.2468476 -0.2056148 -0.1508198 0.5000000 extrapolated charge 96.28831, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 473.69 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 475.33 secs total energy = -393.59364806 ryd estimated scf accuracy < 0.00278842 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.90E-06, avg # of iterations = 4.0 total cpu time spent up to now is 477.92 secs total energy = -393.59726721 ryd estimated scf accuracy < 0.00894888 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.90E-06, avg # of iterations = 2.0 total cpu time spent up to now is 479.60 secs total energy = -393.59794861 ryd estimated scf accuracy < 0.00112749 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.17E-06, avg # of iterations = 1.0 total cpu time spent up to now is 480.80 secs total energy = -393.59785165 ryd estimated scf accuracy < 0.00089481 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.32E-07, avg # of iterations = 1.0 total cpu time spent up to now is 482.00 secs total energy = -393.59757891 ryd estimated scf accuracy < 0.00059089 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.16E-07, avg # of iterations = 2.0 total cpu time spent up to now is 483.62 secs total energy = -393.59766484 ryd estimated scf accuracy < 0.00002628 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.74E-08, avg # of iterations = 4.0 total cpu time spent up to now is 485.94 secs total energy = -393.59767860 ryd estimated scf accuracy < 0.00000996 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 487.15 secs total energy = -393.59767349 ryd estimated scf accuracy < 0.00001220 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.0 total cpu time spent up to now is 488.70 secs total energy = -393.59767408 ryd estimated scf accuracy < 0.00000157 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 2.0 total cpu time spent up to now is 490.09 secs total energy = -393.59767408 ryd estimated scf accuracy < 0.00000037 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.85E-10, avg # of iterations = 2.0 total cpu time spent up to now is 491.67 secs total energy = -393.59767411 ryd estimated scf accuracy < 0.00000006 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.47E-11, avg # of iterations = 2.0 total cpu time spent up to now is 493.00 secs total energy = -393.59767411 ryd estimated scf accuracy < 0.00000003 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.93E-11, avg # of iterations = 3.0 total cpu time spent up to now is 494.82 secs total energy = -393.59767411 ryd estimated scf accuracy < 4.0E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.19E-12, avg # of iterations = 2.0 total cpu time spent up to now is 496.26 secs total energy = -393.59767411 ryd estimated scf accuracy < 5.7E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.93E-13, avg # of iterations = 3.0 total cpu time spent up to now is 498.13 secs total energy = -393.59767411 ryd estimated scf accuracy < 1.1E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.12E-13, avg # of iterations = 4.0 total cpu time spent up to now is 500.20 secs total energy = -393.59767411 ryd estimated scf accuracy < 5.6E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.82E-14, avg # of iterations = 3.0 total cpu time spent up to now is 501.99 secs total energy = -393.59767411 ryd estimated scf accuracy < 2.1E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.16E-14, avg # of iterations = 4.0 total cpu time spent up to now is 503.79 secs End of self-consistent calculation ! total energy = -393.59767411 ryd estimated scf accuracy < 2.3E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00266666 0.00384690 0.00170973 atom 2 type 1 force = -0.00267044 -0.00384887 0.00171337 atom 3 type 1 force = -0.00266789 0.00384724 -0.00171087 atom 4 type 1 force = 0.00267094 -0.00384843 -0.00171532 atom 5 type 3 force = -0.00182815 -0.00191032 0.00053406 atom 6 type 3 force = 0.00182657 0.00190974 0.00053528 atom 7 type 3 force = 0.00182783 -0.00191018 -0.00053433 atom 8 type 3 force = -0.00182675 0.00190852 -0.00053564 atom 9 type 4 force = -0.00221629 -0.00005988 0.00004087 atom 10 type 4 force = 0.00028632 -0.00316081 -0.00330205 atom 11 type 4 force = 0.00221672 0.00006025 0.00004109 atom 12 type 4 force = -0.00028705 0.00316002 -0.00330141 atom 13 type 4 force = 0.00221654 -0.00006000 -0.00004088 atom 14 type 4 force = -0.00028649 -0.00316061 0.00330186 atom 15 type 4 force = -0.00221701 0.00006048 -0.00004125 atom 16 type 4 force = 0.00028757 0.00315965 0.00330114 atom 17 type 2 force = 0.00080728 0.00058729 -0.00062164 atom 18 type 2 force = 0.00264084 -0.00050912 0.00164962 atom 19 type 2 force = -0.00008474 0.00147531 0.00065333 atom 20 type 2 force = -0.00080741 -0.00058808 -0.00062281 atom 21 type 2 force = -0.00263533 0.00050898 0.00164734 atom 22 type 2 force = 0.00008483 -0.00147134 0.00065090 atom 23 type 2 force = -0.00080736 0.00058753 0.00062205 atom 24 type 2 force = -0.00263922 -0.00050883 -0.00164895 atom 25 type 2 force = 0.00008469 0.00147416 -0.00065273 atom 26 type 2 force = 0.00080773 -0.00058849 0.00062374 atom 27 type 2 force = 0.00263371 0.00050712 -0.00164660 atom 28 type 2 force = -0.00008408 -0.00146826 -0.00064989 Total force = 0.016963 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 3.92 0.00001153 0.00000000 -0.00000001 1.70 0.00 0.00 0.00000000 0.00003149 0.00000000 0.00 4.63 0.00 -0.00000001 0.00000000 0.00003695 0.00 0.00 5.44 Entering Dynamics; it = 15 time = 0.02033 pico-seconds new lattice vectors (alat unit) : 1.013956611 0.000000018 0.000000028 0.000000022 1.217165995 0.000000008 0.000000046 0.000000011 1.658925940 new unit-cell volume = 1923.7250 (a.u.)^3 new positions in cryst coord C 0.634357708 0.444583804 0.623565273 C 0.865642642 0.555415031 0.123565398 C 0.365642407 0.944584141 0.876434722 C 0.134357298 0.055414488 0.376434372 N 0.861107137 0.586780189 0.626012886 N 0.638892838 0.413219844 0.126012915 N 0.138892856 0.086780192 0.873987113 N 0.361107126 0.913219799 0.373987068 O 0.016399919 0.572089043 0.517604533 O 0.881500228 0.716193731 0.733619289 O 0.483600072 0.427911015 0.017604565 O 0.618499734 0.283806321 0.233619266 O 0.983599997 0.072089034 0.982395441 O 0.118499771 0.216193709 0.766380718 O 0.516399940 0.927911093 0.482395403 O 0.381500312 0.783806313 0.266380731 H 0.572496317 0.420158455 0.743250670 H 0.486755352 0.528549082 0.557600069 H 0.686004041 0.297742367 0.564693847 H 0.927504775 0.579841698 0.243250668 H 0.013242916 0.471447429 0.057600576 H 0.813997295 0.702256807 0.064692806 H 0.427504062 0.920158356 0.756749362 H 0.513244203 0.028550003 0.942399834 H 0.313996342 0.797742593 0.935306521 H 0.072494859 0.079841852 0.256749153 H 0.986756938 0.971447205 0.442399293 H 0.186002557 0.202256508 0.435307446 new positions in cart coord (alat unit) C 0.643211230 0.541132306 1.034448628 C 0.877724098 0.676032306 0.204985874 C 0.370745597 1.149715712 1.453940313 C 0.136232489 0.067448637 0.624476749 N 0.873125316 0.714208915 1.038509044 N 0.647809632 0.502957155 0.209046115 N 0.140831372 0.105625910 1.449879896 N 0.366146995 1.111540095 0.620416865 O 0.016628842 0.696327336 0.858667591 O 0.893803033 0.871726679 1.217020099 O 0.490349500 0.520838746 0.029204687 O 0.627131911 0.345439417 0.387557079 O 0.997327766 0.087744349 1.629721308 O 0.120153667 0.263143641 1.271368858 O 0.523607175 1.129421843 0.800258270 O 0.386824793 0.954022400 0.441905921 H 0.580486469 0.511402602 1.232997836 H 0.493548845 0.643331985 0.925017237 H 0.695578365 0.362401902 0.936785293 H 0.940449622 0.705763616 0.403534873 H 0.013427755 0.573829780 0.095555094 H 0.825357957 0.854763120 0.107320602 H 0.433470625 1.119985477 1.255391167 H 0.520407398 0.034750113 1.563371545 H 0.318378727 0.970985172 1.551604264 H 0.073506656 0.097180791 0.425927833 H 1.000528762 1.182412526 0.733907699 H 0.188598547 0.246179752 0.722142820 Ekin = 0.00535697 Ryd T = 25.2 K Etot = -393.59231714 second order charge density extrapolation NEW K-POINTS 0.2465589 0.2053952 0.1506999 0.5000000 0.2465589 0.2053952 -0.1506999 0.5000000 0.2465589 -0.2053952 0.1506999 0.5000000 0.2465589 -0.2053952 -0.1506999 0.5000000 extrapolated charge 96.29184, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 509.21 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 510.85 secs total energy = -393.59398456 ryd estimated scf accuracy < 0.00278043 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.90E-06, avg # of iterations = 4.0 total cpu time spent up to now is 513.46 secs total energy = -393.59768286 ryd estimated scf accuracy < 0.00911041 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.90E-06, avg # of iterations = 2.0 total cpu time spent up to now is 515.14 secs total energy = -393.59838863 ryd estimated scf accuracy < 0.00117598 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 1.0 total cpu time spent up to now is 516.33 secs total energy = -393.59836615 ryd estimated scf accuracy < 0.00099182 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 517.53 secs total energy = -393.59826434 ryd estimated scf accuracy < 0.00087529 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.12E-07, avg # of iterations = 1.0 total cpu time spent up to now is 518.72 secs total energy = -393.59795584 ryd estimated scf accuracy < 0.00060108 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.26E-07, avg # of iterations = 2.0 total cpu time spent up to now is 520.35 secs total energy = -393.59807351 ryd estimated scf accuracy < 0.00001913 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.99E-08, avg # of iterations = 3.0 total cpu time spent up to now is 522.24 secs total energy = -393.59807891 ryd estimated scf accuracy < 0.00000998 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 523.44 secs total energy = -393.59807415 ryd estimated scf accuracy < 0.00001324 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.0 total cpu time spent up to now is 524.82 secs total energy = -393.59807432 ryd estimated scf accuracy < 0.00000217 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.26E-09, avg # of iterations = 2.0 total cpu time spent up to now is 526.36 secs total energy = -393.59807456 ryd estimated scf accuracy < 0.00000028 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.92E-10, avg # of iterations = 1.0 total cpu time spent up to now is 527.57 secs total energy = -393.59807451 ryd estimated scf accuracy < 0.00000020 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 2.0 total cpu time spent up to now is 528.92 secs total energy = -393.59807453 ryd estimated scf accuracy < 0.00000003 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.62E-11, avg # of iterations = 3.0 total cpu time spent up to now is 530.65 secs total energy = -393.59807454 ryd estimated scf accuracy < 8.5E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.83E-12, avg # of iterations = 3.0 total cpu time spent up to now is 532.70 secs total energy = -393.59807453 ryd estimated scf accuracy < 0.00000002 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.83E-12, avg # of iterations = 3.0 total cpu time spent up to now is 534.71 secs total energy = -393.59807453 ryd estimated scf accuracy < 1.5E-09 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.55E-12, avg # of iterations = 4.0 total cpu time spent up to now is 536.42 secs total energy = -393.59807453 ryd estimated scf accuracy < 2.6E-10 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.71E-13, avg # of iterations = 4.0 total cpu time spent up to now is 538.30 secs total energy = -393.59807453 ryd estimated scf accuracy < 6.2E-11 ryd iteration # 19 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.47E-14, avg # of iterations = 4.0 total cpu time spent up to now is 540.00 secs End of self-consistent calculation ! total energy = -393.59807453 ryd estimated scf accuracy < 6.0E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00364077 0.00386536 0.00218035 atom 2 type 1 force = -0.00364304 -0.00385762 0.00217769 atom 3 type 1 force = -0.00364146 0.00386281 -0.00217952 atom 4 type 1 force = 0.00364304 -0.00385203 -0.00217505 atom 5 type 3 force = -0.00188131 -0.00169073 0.00014063 atom 6 type 3 force = 0.00187914 0.00169046 0.00014169 atom 7 type 3 force = 0.00188062 -0.00169074 -0.00014079 atom 8 type 3 force = -0.00187877 0.00168974 -0.00014211 atom 9 type 4 force = -0.00199317 -0.00021837 -0.00001074 atom 10 type 4 force = 0.00033707 -0.00293338 -0.00284680 atom 11 type 4 force = 0.00199351 0.00021869 -0.00001076 atom 12 type 4 force = -0.00033781 0.00293191 -0.00284541 atom 13 type 4 force = 0.00199341 -0.00021842 0.00001065 atom 14 type 4 force = -0.00033720 -0.00293297 0.00284635 atom 15 type 4 force = -0.00199392 0.00021872 0.00001057 atom 16 type 4 force = 0.00033833 0.00293118 0.00284492 atom 17 type 2 force = 0.00057841 0.00051671 0.00031864 atom 18 type 2 force = 0.00145934 0.00045148 0.00076540 atom 19 type 2 force = 0.00028368 0.00038416 0.00009155 atom 20 type 2 force = -0.00057960 -0.00051785 0.00031714 atom 21 type 2 force = -0.00145565 -0.00045109 0.00076409 atom 22 type 2 force = -0.00028144 -0.00038968 0.00009450 atom 23 type 2 force = -0.00057885 0.00051711 -0.00031810 atom 24 type 2 force = -0.00145837 0.00045149 -0.00076508 atom 25 type 2 force = -0.00028300 0.00038602 -0.00009261 atom 26 type 2 force = 0.00058033 -0.00051854 -0.00031638 atom 27 type 2 force = 0.00145555 -0.00045168 -0.00076426 atom 28 type 2 force = 0.00028038 -0.00039273 -0.00009657 Total force = 0.016001 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 4.65 0.00001449 0.00000000 -0.00000001 2.13 0.00 0.00 0.00000000 0.00003658 0.00000000 0.00 5.38 0.00 -0.00000001 0.00000000 0.00004381 0.00 0.00 6.44 Entering Dynamics; it = 16 time = 0.02178 pico-seconds new lattice vectors (alat unit) : 1.015158642 0.000000013 0.000000020 0.000000016 1.218498529 0.000000007 0.000000033 0.000000010 1.660272694 new unit-cell volume = 1929.6794 (a.u.)^3 new positions in cryst coord C 0.634558448 0.444759656 0.623638875 C 0.865441335 0.555239156 0.123639067 C 0.365441492 0.944759994 0.876361100 C 0.134558860 0.055238652 0.376360704 N 0.861024953 0.586718959 0.626016290 N 0.638974973 0.413281100 0.126016349 N 0.138975023 0.086718950 0.873983704 N 0.361024993 0.913281041 0.373983621 O 0.015972348 0.572047373 0.517602647 O 0.881525574 0.716011140 0.733488774 O 0.484027631 0.427952734 0.017602675 O 0.618474320 0.283988907 0.233488752 O 0.984027567 0.072047360 0.982397313 O 0.118474411 0.216011116 0.766511233 O 0.515972375 0.927952807 0.482397267 O 0.381525769 0.783988884 0.266511244 H 0.572690069 0.420304893 0.743328138 H 0.487336732 0.528719180 0.557784158 H 0.686313093 0.298057519 0.564745211 H 0.927310534 0.579694881 0.243327836 H 0.012662257 0.471277267 0.057784594 H 0.813690705 0.701936645 0.064746148 H 0.427310129 0.920304930 0.756672001 H 0.512663020 0.028720152 0.942215759 H 0.313688051 0.798059418 0.935254455 H 0.072689326 0.079694861 0.256672157 H 0.987337458 0.971276891 0.442215263 H 0.186307842 0.201933699 0.435252749 new positions in cart coord (alat unit) C 0.644177519 0.541939001 1.035410610 C 0.878560263 0.676558107 0.205274588 C 0.370981132 1.151188676 1.454998419 C 0.136598602 0.067308222 0.624861403 N 0.874076952 0.714916206 1.039357774 N 0.648660977 0.503582422 0.209221520 N 0.141081725 0.105666924 1.451051282 N 0.366497668 1.112831613 0.620914808 O 0.016214493 0.697038887 0.859361545 O 0.894888339 0.872458539 1.217791405 O 0.491364840 0.521459783 0.029225253 O 0.627849563 0.346040076 0.387655013 O 0.998944121 0.087789625 1.631047453 O 0.120270351 0.263209236 1.272617674 O 0.523793846 1.130709142 0.800911027 O 0.387309203 0.955289310 0.442481355 H 0.581371303 0.512140909 1.234127425 H 0.494724122 0.644243555 0.926073821 H 0.696716690 0.363182663 0.937631069 H 0.941367319 0.706357374 0.403990585 H 0.012854209 0.574250657 0.095938186 H 0.826025164 0.855308781 0.107496282 H 0.433787609 1.121390216 1.256281876 H 0.520434327 0.034995479 1.564335106 H 0.318443179 0.972434241 1.552777445 H 0.073791207 0.097108074 0.426145776 H 1.002304183 1.183499480 0.734197952 H 0.189132033 0.246055921 0.722638259 Ekin = 0.00574210 Ryd T = 24.9 K Etot = -393.59233243 second order charge density extrapolation NEW K-POINTS 0.2462669 0.2051705 0.1505777 0.5000000 0.2462669 0.2051705 -0.1505777 0.5000000 0.2462669 -0.2051705 0.1505777 0.5000000 0.2462669 -0.2051705 -0.1505777 0.5000000 extrapolated charge 96.29784, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 545.45 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 547.09 secs total energy = -393.59426051 ryd estimated scf accuracy < 0.00287039 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.99E-06, avg # of iterations = 3.0 total cpu time spent up to now is 549.40 secs total energy = -393.59810389 ryd estimated scf accuracy < 0.00894758 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.99E-06, avg # of iterations = 2.0 total cpu time spent up to now is 551.03 secs total energy = -393.59854333 ryd estimated scf accuracy < 0.00118728 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 1.0 total cpu time spent up to now is 552.22 secs total energy = -393.59845639 ryd estimated scf accuracy < 0.00047410 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.94E-07, avg # of iterations = 2.0 total cpu time spent up to now is 553.59 secs total energy = -393.59849331 ryd estimated scf accuracy < 0.00012545 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 3.0 total cpu time spent up to now is 555.02 secs total energy = -393.59850639 ryd estimated scf accuracy < 0.00010394 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 1.0 total cpu time spent up to now is 556.21 secs total energy = -393.59844016 ryd estimated scf accuracy < 0.00011650 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 2.0 total cpu time spent up to now is 557.88 secs total energy = -393.59846609 ryd estimated scf accuracy < 0.00000103 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 4.0 total cpu time spent up to now is 560.40 secs total energy = -393.59846692 ryd estimated scf accuracy < 0.00000148 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 1.0 total cpu time spent up to now is 561.62 secs total energy = -393.59846632 ryd estimated scf accuracy < 0.00000125 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 2.0 total cpu time spent up to now is 563.26 secs total energy = -393.59846650 ryd estimated scf accuracy < 0.00000006 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.56E-11, avg # of iterations = 2.0 total cpu time spent up to now is 564.81 secs total energy = -393.59846651 ryd estimated scf accuracy < 0.00000002 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.39E-11, avg # of iterations = 2.0 total cpu time spent up to now is 566.12 secs total energy = -393.59846651 ryd estimated scf accuracy < 9.3E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.68E-12, avg # of iterations = 4.0 total cpu time spent up to now is 568.08 secs total energy = -393.59846651 ryd estimated scf accuracy < 6.6E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.83E-12, avg # of iterations = 4.0 total cpu time spent up to now is 569.66 secs total energy = -393.59846651 ryd estimated scf accuracy < 1.4E-09 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.49E-12, avg # of iterations = 4.0 total cpu time spent up to now is 571.63 secs total energy = -393.59846651 ryd estimated scf accuracy < 1.1E-09 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.11E-12, avg # of iterations = 4.0 total cpu time spent up to now is 573.27 secs total energy = -393.59846651 ryd estimated scf accuracy < 1.0E-10 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.07E-13, avg # of iterations = 3.2 total cpu time spent up to now is 574.97 secs total energy = -393.59846651 ryd estimated scf accuracy < 2.7E-11 ryd iteration # 19 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.80E-14, avg # of iterations = 4.0 total cpu time spent up to now is 576.64 secs End of self-consistent calculation ! total energy = -393.59846651 ryd estimated scf accuracy < 1.8E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00406539 0.00253107 0.00323914 atom 2 type 1 force = -0.00404958 -0.00256564 0.00325140 atom 3 type 1 force = -0.00406032 0.00254273 -0.00324333 atom 4 type 1 force = 0.00404049 -0.00258390 -0.00325878 atom 5 type 3 force = -0.00154707 -0.00146872 -0.00004032 atom 6 type 3 force = 0.00154449 0.00146707 -0.00003889 atom 7 type 3 force = 0.00154643 -0.00146820 0.00003975 atom 8 type 3 force = -0.00154389 0.00146585 0.00003776 atom 9 type 4 force = -0.00181176 -0.00026014 -0.00003567 atom 10 type 4 force = 0.00042024 -0.00259261 -0.00241096 atom 11 type 4 force = 0.00181191 0.00026053 -0.00003584 atom 12 type 4 force = -0.00042126 0.00259104 -0.00240973 atom 13 type 4 force = 0.00181183 -0.00026027 0.00003594 atom 14 type 4 force = -0.00042043 -0.00259217 0.00241057 atom 15 type 4 force = -0.00181209 0.00026068 0.00003611 atom 16 type 4 force = 0.00042167 0.00259025 0.00240923 atom 17 type 2 force = 0.00100091 0.00066407 -0.00085086 atom 18 type 2 force = 0.00065066 0.00072126 0.00022442 atom 19 type 2 force = -0.00017525 0.00093994 0.00047467 atom 20 type 2 force = -0.00100077 -0.00066514 -0.00084826 atom 21 type 2 force = -0.00065196 -0.00071916 0.00022709 atom 22 type 2 force = 0.00016363 -0.00090353 0.00045464 atom 23 type 2 force = -0.00100083 0.00066446 0.00084996 atom 24 type 2 force = -0.00065117 0.00072072 -0.00022531 atom 25 type 2 force = 0.00017136 0.00092768 -0.00046792 atom 26 type 2 force = 0.00100076 -0.00066601 0.00084706 atom 27 type 2 force = 0.00065353 -0.00071897 -0.00022866 atom 28 type 2 force = -0.00015691 -0.00088289 -0.00044321 Total force = 0.015277 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 4.47 0.00001626 0.00000001 0.00000001 2.39 0.00 0.00 0.00000001 0.00003537 0.00000000 0.00 5.20 0.00 0.00000001 0.00000000 0.00003952 0.00 0.00 5.81 Entering Dynamics; it = 17 time = 0.02323 pico-seconds new lattice vectors (alat unit) : 1.016378743 0.000000018 0.000000024 0.000000022 1.219862475 0.000000010 0.000000040 0.000000014 1.661645081 new unit-cell volume = 1935.7601 (a.u.)^3 new positions in cryst coord C 0.634802970 0.444883607 0.623759494 C 0.865197602 0.555113294 0.123760259 C 0.365197237 0.944884580 0.876240295 C 0.134802050 0.055111820 0.376239215 N 0.860934537 0.586647176 0.626014638 N 0.639065344 0.413352886 0.126014748 N 0.139065433 0.086647169 0.873985335 N 0.360934614 0.913352800 0.373985182 O 0.015536549 0.571993916 0.517596990 O 0.881564560 0.715812922 0.733352577 O 0.484463411 0.428006266 0.017596992 O 0.618435220 0.284187098 0.233352560 O 0.984463358 0.071993878 0.982403015 O 0.118435401 0.215812901 0.766647429 O 0.515536599 0.928006367 0.482402995 O 0.381564913 0.784187054 0.266647436 H 0.572876353 0.420405906 0.743222401 H 0.487774075 0.529145787 0.557873724 H 0.686234979 0.298364094 0.564860588 H 0.927123331 0.579593176 0.243221921 H 0.012223363 0.470851427 0.057875471 H 0.813767795 0.701626240 0.064862558 H 0.427123526 0.920406188 0.756777805 H 0.512225146 0.029146560 0.942125765 H 0.313765847 0.798367263 0.935138735 H 0.072876995 0.079592756 0.256778170 H 0.987777451 0.970851220 0.442123702 H 0.186231460 0.201621040 0.435135765 new positions in cart coord (alat unit) C 0.645200280 0.542696838 1.036466915 C 0.879368469 0.677161894 0.205645652 C 0.371178764 1.152629261 1.456000394 C 0.137009954 0.067228849 0.625176045 N 0.875035601 0.715628900 1.040214171 N 0.649532445 0.504233688 0.209391806 N 0.141343186 0.105697645 1.452253437 N 0.366846304 1.114164819 0.621430656 O 0.015791052 0.697753921 0.860062498 O 0.896003524 0.873193349 1.218571730 O 0.492398323 0.522108792 0.029239971 O 0.628564427 0.346669191 0.387749151 O 1.000587671 0.087822662 1.632405161 O 0.120375260 0.263262073 1.273895934 O 0.523980481 1.132040160 0.801582586 O 0.387814495 0.956600371 0.443073418 H 0.582259386 0.512837410 1.234971864 H 0.495763235 0.645485107 0.926988146 H 0.697474674 0.363963183 0.938597837 H 0.942308468 0.707023987 0.404148537 H 0.012423579 0.574373988 0.096168497 H 0.827096307 0.855887537 0.107778578 H 0.434119323 1.122768990 1.257496136 H 0.520614788 0.035554818 1.565478656 H 0.318904992 0.973898285 1.553868694 H 0.074070641 0.097092221 0.426674186 H 1.003956043 1.184304997 0.734652708 H 0.189281719 0.245949950 0.723041209 Ekin = 0.00606338 Ryd T = 24.8 K Etot = -393.59240312 second order charge density extrapolation NEW K-POINTS 0.2459713 0.2049411 0.1504533 0.5000000 0.2459713 0.2049411 -0.1504533 0.5000000 0.2459713 -0.2049411 0.1504533 0.5000000 0.2459713 -0.2049411 -0.1504533 0.5000000 extrapolated charge 96.30325, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 582.06 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 583.70 secs total energy = -393.59441091 ryd estimated scf accuracy < 0.00305220 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.18E-06, avg # of iterations = 4.0 total cpu time spent up to now is 586.25 secs total energy = -393.59844123 ryd estimated scf accuracy < 0.00956309 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.18E-06, avg # of iterations = 2.0 total cpu time spent up to now is 587.87 secs total energy = -393.59897125 ryd estimated scf accuracy < 0.00124613 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 1.0 total cpu time spent up to now is 589.07 secs total energy = -393.59882832 ryd estimated scf accuracy < 0.00059049 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.15E-07, avg # of iterations = 2.0 total cpu time spent up to now is 590.45 secs total energy = -393.59885057 ryd estimated scf accuracy < 0.00012719 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.5 total cpu time spent up to now is 591.82 secs total energy = -393.59883391 ryd estimated scf accuracy < 0.00004884 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 3.0 total cpu time spent up to now is 593.65 secs total energy = -393.59884781 ryd estimated scf accuracy < 0.00000064 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.69E-10, avg # of iterations = 4.0 total cpu time spent up to now is 596.15 secs total energy = -393.59884785 ryd estimated scf accuracy < 0.00000241 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.69E-10, avg # of iterations = 3.0 total cpu time spent up to now is 597.95 secs total energy = -393.59884769 ryd estimated scf accuracy < 0.00000071 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.69E-10, avg # of iterations = 2.0 total cpu time spent up to now is 599.54 secs total energy = -393.59884778 ryd estimated scf accuracy < 0.00000005 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.23E-11, avg # of iterations = 3.0 total cpu time spent up to now is 601.04 secs total energy = -393.59884778 ryd estimated scf accuracy < 0.00000004 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.07E-11, avg # of iterations = 3.0 total cpu time spent up to now is 602.45 secs total energy = -393.59884778 ryd estimated scf accuracy < 0.00000002 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.43E-11, avg # of iterations = 1.0 total cpu time spent up to now is 603.64 secs total energy = -393.59884777 ryd estimated scf accuracy < 7.5E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.83E-12, avg # of iterations = 3.0 total cpu time spent up to now is 605.52 secs total energy = -393.59884778 ryd estimated scf accuracy < 1.3E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.34E-12, avg # of iterations = 3.0 total cpu time spent up to now is 606.96 secs total energy = -393.59884778 ryd estimated scf accuracy < 1.5E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.59E-13, avg # of iterations = 4.0 total cpu time spent up to now is 609.18 secs total energy = -393.59884778 ryd estimated scf accuracy < 1.3E-10 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.35E-13, avg # of iterations = 4.0 total cpu time spent up to now is 610.81 secs total energy = -393.59884778 ryd estimated scf accuracy < 4.3E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.49E-14, avg # of iterations = 4.0 total cpu time spent up to now is 612.36 secs End of self-consistent calculation ! total energy = -393.59884778 ryd estimated scf accuracy < 2.8E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00260328 0.00382382 0.00116415 atom 2 type 1 force = -0.00260599 -0.00385169 0.00118177 atom 3 type 1 force = -0.00260439 0.00383341 -0.00116998 atom 4 type 1 force = 0.00260790 -0.00386811 -0.00119254 atom 5 type 3 force = -0.00099274 -0.00164921 -0.00007342 atom 6 type 3 force = 0.00099030 0.00164110 -0.00007114 atom 7 type 3 force = 0.00099187 -0.00164656 0.00007280 atom 8 type 3 force = -0.00098926 0.00163677 0.00007028 atom 9 type 4 force = -0.00170974 -0.00028216 -0.00010942 atom 10 type 4 force = 0.00041066 -0.00222389 -0.00199780 atom 11 type 4 force = 0.00171120 0.00028357 -0.00010791 atom 12 type 4 force = -0.00041400 0.00222099 -0.00199550 atom 13 type 4 force = 0.00171056 -0.00028253 0.00010872 atom 14 type 4 force = -0.00041166 -0.00222309 0.00199716 atom 15 type 4 force = -0.00171260 0.00028423 0.00010694 atom 16 type 4 force = 0.00041558 0.00221945 0.00199446 atom 17 type 2 force = 0.00082643 0.00068933 0.00018223 atom 18 type 2 force = 0.00170150 -0.00042868 0.00115031 atom 19 type 2 force = -0.00004458 0.00073101 0.00023124 atom 20 type 2 force = -0.00082304 -0.00069005 0.00019413 atom 21 type 2 force = -0.00168597 0.00041771 0.00114112 atom 22 type 2 force = 0.00003241 -0.00068175 0.00020536 atom 23 type 2 force = -0.00082520 0.00068955 -0.00018629 atom 24 type 2 force = -0.00169647 -0.00042499 -0.00114733 atom 25 type 2 force = 0.00004049 0.00071449 -0.00022253 atom 26 type 2 force = 0.00082107 -0.00069062 -0.00020048 atom 27 type 2 force = 0.00167779 0.00041096 -0.00113610 atom 28 type 2 force = -0.00002541 -0.00065304 -0.00019023 Total force = 0.013389 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 4.35 0.00001361 0.00000001 -0.00000001 2.00 0.00 0.00 0.00000001 0.00003285 0.00000001 0.00 4.83 0.00 -0.00000001 0.00000001 0.00004217 0.00 0.00 6.20 Entering Dynamics; it = 18 time = 0.02468 pico-seconds new lattice vectors (alat unit) : 1.017614179 0.000000034 0.000000018 0.000000041 1.221255694 0.000000018 0.000000030 0.000000024 1.663044922 new unit-cell volume = 1941.9612 (a.u.)^3 new positions in cryst coord C 0.634983560 0.445112578 0.623807346 C 0.865016854 0.554882794 0.123808862 C 0.365016596 0.945114058 0.876192199 C 0.134982802 0.054880558 0.376190183 N 0.860867038 0.586551226 0.626011459 N 0.639132954 0.413448745 0.126011654 N 0.139132963 0.086551247 0.873988492 N 0.360866938 0.913448598 0.373988245 O 0.015094119 0.571931931 0.517578135 O 0.881611621 0.715601270 0.733211687 O 0.484905843 0.428068522 0.017578424 O 0.618387718 0.284398671 0.233211699 O 0.984905810 0.071931838 0.982421732 O 0.118388209 0.215601270 0.766788311 O 0.515094139 0.928068726 0.482421373 O 0.381612626 0.784398575 0.266788288 H 0.573095609 0.420560893 0.743263495 H 0.488200035 0.529041197 0.558052801 H 0.686209737 0.298750435 0.564948311 H 0.926906110 0.579438775 0.243264922 H 0.011795109 0.470954980 0.058055699 H 0.813786630 0.701239885 0.064945878 H 0.426904965 0.920560984 0.756736055 H 0.511798402 0.029042319 0.941946298 H 0.313789037 0.798753614 0.935052430 H 0.073093070 0.079438641 0.256734161 H 0.988207313 0.970954097 0.441942723 H 0.186216744 0.201234758 0.435055363 new positions in cart coord (alat unit) C 0.646168311 0.543596308 1.037419658 C 0.880253442 0.677653804 0.205899724 C 0.371446129 1.154225958 1.457147012 C 0.137360427 0.067023207 0.625621177 N 0.876030547 0.716329069 1.041085204 N 0.650390777 0.504926659 0.209563061 N 0.141583705 0.105701229 1.453482128 N 0.367223361 1.115554322 0.621959275 O 0.015360028 0.698475141 0.860755699 O 0.897140537 0.873932174 1.219364002 O 0.493447080 0.522781137 0.029233725 O 0.629280128 0.347323523 0.387841547 O 1.002254150 0.087847224 1.633811492 O 0.120473552 0.263304302 1.275203413 O 0.524167152 1.133409246 0.802288440 O 0.388334459 0.957951246 0.443680929 H 0.583190257 0.513612423 1.236080599 H 0.496799316 0.646094604 0.928066896 H 0.698296787 0.364850707 0.939534438 H 0.943232832 0.707642941 0.404560521 H 0.012002891 0.575156452 0.096549243 H 0.828120844 0.856393232 0.108007940 H 0.434424605 1.124240376 1.258486078 H 0.520813340 0.035468137 1.566499018 H 0.319316234 0.975482433 1.555034215 H 0.074380555 0.097014902 0.426960446 H 1.005613826 1.185783264 0.734970636 H 0.189496821 0.245759111 0.723516619 Ekin = 0.00635835 Ryd T = 24.7 K Etot = -393.59248943 second order charge density extrapolation NEW K-POINTS 0.2456727 0.2047073 0.1503267 0.5000000 0.2456727 0.2047073 -0.1503267 0.5000000 0.2456727 -0.2047073 0.1503267 0.5000000 0.2456727 -0.2047073 -0.1503267 0.5000000 extrapolated charge 96.30823, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 617.81 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 619.44 secs total energy = -393.59450486 ryd estimated scf accuracy < 0.00328949 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.43E-06, avg # of iterations = 4.0 total cpu time spent up to now is 622.00 secs total energy = -393.59874420 ryd estimated scf accuracy < 0.01032913 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.43E-06, avg # of iterations = 2.0 total cpu time spent up to now is 623.64 secs total energy = -393.59948580 ryd estimated scf accuracy < 0.00130393 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 1.0 total cpu time spent up to now is 624.84 secs total energy = -393.59937080 ryd estimated scf accuracy < 0.00093100 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.70E-07, avg # of iterations = 1.0 total cpu time spent up to now is 626.03 secs total energy = -393.59912537 ryd estimated scf accuracy < 0.00057073 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.95E-07, avg # of iterations = 2.0 total cpu time spent up to now is 627.66 secs total energy = -393.59920500 ryd estimated scf accuracy < 0.00002621 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.73E-08, avg # of iterations = 3.0 total cpu time spent up to now is 629.78 secs total energy = -393.59922302 ryd estimated scf accuracy < 0.00002047 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 1.0 total cpu time spent up to now is 630.98 secs total energy = -393.59921341 ryd estimated scf accuracy < 0.00001787 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 2.0 total cpu time spent up to now is 632.61 secs total energy = -393.59921660 ryd estimated scf accuracy < 0.00000042 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.42E-10, avg # of iterations = 3.0 total cpu time spent up to now is 634.42 secs total energy = -393.59921667 ryd estimated scf accuracy < 0.00000015 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 3.0 total cpu time spent up to now is 635.88 secs total energy = -393.59921667 ryd estimated scf accuracy < 0.00000006 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.38E-11, avg # of iterations = 3.0 total cpu time spent up to now is 637.50 secs total energy = -393.59921667 ryd estimated scf accuracy < 0.00000003 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.80E-11, avg # of iterations = 2.0 total cpu time spent up to now is 638.94 secs total energy = -393.59921667 ryd estimated scf accuracy < 2.4E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.49E-12, avg # of iterations = 3.2 total cpu time spent up to now is 640.97 secs total energy = -393.59921667 ryd estimated scf accuracy < 3.1E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.49E-12, avg # of iterations = 3.0 total cpu time spent up to now is 642.51 secs total energy = -393.59921667 ryd estimated scf accuracy < 8.2E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.56E-13, avg # of iterations = 3.0 total cpu time spent up to now is 644.37 secs total energy = -393.59921667 ryd estimated scf accuracy < 5.6E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.85E-14, avg # of iterations = 3.5 total cpu time spent up to now is 646.44 secs total energy = -393.59921667 ryd estimated scf accuracy < 2.7E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.85E-14, avg # of iterations = 4.0 total cpu time spent up to now is 648.11 secs End of self-consistent calculation ! total energy = -393.59921667 ryd estimated scf accuracy < 4.3E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00292165 0.00240750 0.00301203 atom 2 type 1 force = -0.00294142 -0.00238533 0.00302244 atom 3 type 1 force = -0.00292821 0.00240071 -0.00301611 atom 4 type 1 force = 0.00295606 -0.00237143 -0.00302714 atom 5 type 3 force = -0.00089466 -0.00116937 -0.00052318 atom 6 type 3 force = 0.00089009 0.00115584 -0.00051504 atom 7 type 3 force = 0.00089366 -0.00116502 0.00052037 atom 8 type 3 force = -0.00088863 0.00114814 0.00050969 atom 9 type 4 force = -0.00147001 -0.00038450 -0.00008186 atom 10 type 4 force = 0.00051457 -0.00203347 -0.00158490 atom 11 type 4 force = 0.00147102 0.00038666 -0.00008281 atom 12 type 4 force = -0.00051878 0.00202844 -0.00158102 atom 13 type 4 force = 0.00147004 -0.00038525 0.00008259 atom 14 type 4 force = -0.00051599 -0.00203173 0.00158337 atom 15 type 4 force = -0.00147168 0.00038773 0.00008345 atom 16 type 4 force = 0.00052106 0.00202551 0.00157863 atom 17 type 2 force = 0.00120445 0.00090103 -0.00084773 atom 18 type 2 force = 0.00063536 0.00059763 0.00034954 atom 19 type 2 force = 0.00008361 0.00051636 0.00021156 atom 20 type 2 force = -0.00120935 -0.00090242 -0.00085441 atom 21 type 2 force = -0.00060883 -0.00061458 0.00033312 atom 22 type 2 force = -0.00007769 -0.00050351 0.00021204 atom 23 type 2 force = -0.00120607 0.00090153 0.00085002 atom 24 type 2 force = -0.00062661 0.00060340 -0.00034414 atom 25 type 2 force = -0.00008176 0.00051163 -0.00021146 atom 26 type 2 force = 0.00121183 -0.00090258 0.00085764 atom 27 type 2 force = 0.00059312 -0.00062529 -0.00032301 atom 28 type 2 force = 0.00007319 -0.00049765 -0.00021366 Total force = 0.012530 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 4.46 0.00001612 0.00000000 -0.00000006 2.37 0.00 -0.01 0.00000000 0.00003544 0.00000000 0.00 5.21 0.00 -0.00000006 0.00000000 0.00003938 -0.01 0.00 5.79 Entering Dynamics; it = 19 time = 0.02614 pico-seconds new lattice vectors (alat unit) : 1.018867573 0.000000032 -0.000000034 0.000000039 1.222680666 0.000000017 -0.000000055 0.000000023 1.664470430 new unit-cell volume = 1948.2904 (a.u.)^3 new positions in cryst coord C 0.635183526 0.445245967 0.623936500 C 0.864815201 0.554750584 0.123938628 C 0.364816098 0.945247071 0.876062831 C 0.135185548 0.054749167 0.376060192 N 0.860788536 0.586466628 0.625982303 N 0.639211762 0.413533101 0.125982687 N 0.139211600 0.086466735 0.874017574 N 0.360787857 0.913532804 0.374017058 O 0.014655546 0.571831108 0.517562933 O 0.881682839 0.715369818 0.733078416 O 0.485344263 0.428169808 0.017563016 O 0.618315783 0.284629965 0.233078514 O 0.985344311 0.071830825 0.982437095 O 0.118316743 0.215369861 0.766921543 O 0.514655784 0.928170238 0.482436922 O 0.381684958 0.784629781 0.266921412 H 0.573360227 0.420724811 0.743141093 H 0.488456705 0.529275324 0.558137276 H 0.686292704 0.299151647 0.565070943 H 0.926643705 0.579276720 0.243142931 H 0.011556351 0.470719795 0.058133646 H 0.813708580 0.700842045 0.065071137 H 0.426641112 0.920724271 0.756858320 H 0.511547635 0.029276947 0.941863972 H 0.313707496 0.799153697 0.934928982 H 0.073354307 0.079277664 0.256855899 H 0.988435101 0.970718712 0.441868853 H 0.186290526 0.200839056 0.434928182 new positions in cart coord (alat unit) C 0.647167880 0.544393671 1.038523841 C 0.881132180 0.678282844 0.206292162 C 0.371699281 1.155735351 1.458180682 C 0.137736153 0.066940761 0.625941065 N 0.877029515 0.717061450 1.041929014 N 0.651272146 0.505618951 0.209694443 N 0.141838140 0.105721230 1.454776404 N 0.367595063 1.116958917 0.622540337 O 0.014932054 0.699166853 0.861468207 O 0.898318042 0.874668891 1.220187329 O 0.494501547 0.523514963 0.029233112 O 0.629981900 0.348011580 0.387952279 O 1.003935316 0.087826215 1.635237462 O 0.120549059 0.263328587 1.276518231 O 0.524366100 1.134855833 0.803001989 O 0.388886442 0.959351682 0.444282799 H 0.584178119 0.514412128 1.236936362 H 0.497672687 0.647134735 0.929002984 H 0.699241362 0.365766970 0.940543858 H 0.944127232 0.708270481 0.404704197 H 0.011774406 0.575539994 0.096761743 H 0.829061310 0.856906046 0.108308968 H 0.434690788 1.125751797 1.259768295 H 0.521199247 0.035796396 1.567704714 H 0.319626375 0.977109807 1.556161648 H 0.074738313 0.096931275 0.427529048 H 1.007084486 1.186879044 0.735477623 H 0.189805360 0.245562047 0.723925096 Ekin = 0.00656110 Ryd T = 24.6 K Etot = -393.59265557 second order charge density extrapolation NEW K-POINTS 0.2453705 0.2044688 0.1501979 0.5000000 0.2453704 0.2044688 -0.1501979 0.5000000 0.2453705 -0.2044688 0.1501979 0.5000000 0.2453705 -0.2044688 -0.1501979 0.5000000 extrapolated charge 96.31327, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 653.50 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 655.14 secs total energy = -393.59475844 ryd estimated scf accuracy < 0.00329585 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.43E-06, avg # of iterations = 4.0 total cpu time spent up to now is 657.70 secs total energy = -393.59911806 ryd estimated scf accuracy < 0.01042900 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.43E-06, avg # of iterations = 2.0 total cpu time spent up to now is 659.32 secs total energy = -393.59979061 ryd estimated scf accuracy < 0.00135762 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 1.0 total cpu time spent up to now is 660.52 secs total energy = -393.59967069 ryd estimated scf accuracy < 0.00084405 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.79E-07, avg # of iterations = 1.0 total cpu time spent up to now is 661.72 secs total energy = -393.59949714 ryd estimated scf accuracy < 0.00046225 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.82E-07, avg # of iterations = 3.0 total cpu time spent up to now is 663.47 secs total energy = -393.59955162 ryd estimated scf accuracy < 0.00002994 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.12E-08, avg # of iterations = 3.0 total cpu time spent up to now is 665.53 secs total energy = -393.59956322 ryd estimated scf accuracy < 0.00000668 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.96E-09, avg # of iterations = 2.0 total cpu time spent up to now is 666.86 secs total energy = -393.59956295 ryd estimated scf accuracy < 0.00000269 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.80E-09, avg # of iterations = 2.0 total cpu time spent up to now is 668.17 secs total energy = -393.59956273 ryd estimated scf accuracy < 0.00000105 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 3.0 total cpu time spent up to now is 669.67 secs total energy = -393.59956274 ryd estimated scf accuracy < 0.00000025 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.56E-10, avg # of iterations = 2.0 total cpu time spent up to now is 671.20 secs total energy = -393.59956275 ryd estimated scf accuracy < 0.00000004 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.83E-11, avg # of iterations = 3.0 total cpu time spent up to now is 672.88 secs total energy = -393.59956276 ryd estimated scf accuracy < 6.1E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.33E-12, avg # of iterations = 3.0 total cpu time spent up to now is 674.42 secs total energy = -393.59956276 ryd estimated scf accuracy < 2.1E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.23E-12, avg # of iterations = 3.0 total cpu time spent up to now is 676.39 secs total energy = -393.59956276 ryd estimated scf accuracy < 1.2E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.25E-12, avg # of iterations = 3.0 total cpu time spent up to now is 678.19 secs total energy = -393.59956276 ryd estimated scf accuracy < 5.1E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.32E-13, avg # of iterations = 4.0 total cpu time spent up to now is 679.89 secs total energy = -393.59956276 ryd estimated scf accuracy < 7.4E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.72E-14, avg # of iterations = 4.0 total cpu time spent up to now is 681.72 secs End of self-consistent calculation ! total energy = -393.59956276 ryd estimated scf accuracy < 8.2E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00186978 0.00381892 0.00043596 atom 2 type 1 force = -0.00178302 -0.00385716 0.00039062 atom 3 type 1 force = -0.00184145 0.00383157 -0.00042090 atom 4 type 1 force = 0.00173049 -0.00388303 -0.00036645 atom 5 type 3 force = -0.00075456 -0.00102776 -0.00018073 atom 6 type 3 force = 0.00074945 0.00102037 -0.00018146 atom 7 type 3 force = 0.00075241 -0.00102484 0.00018084 atom 8 type 3 force = -0.00074627 0.00101787 0.00018439 atom 9 type 4 force = -0.00127404 -0.00035384 -0.00022766 atom 10 type 4 force = 0.00057019 -0.00185239 -0.00144681 atom 11 type 4 force = 0.00128023 0.00035368 -0.00022394 atom 12 type 4 force = -0.00057220 0.00184818 -0.00144333 atom 13 type 4 force = 0.00127698 -0.00035353 0.00022533 atom 14 type 4 force = -0.00057109 -0.00185103 0.00144587 atom 15 type 4 force = -0.00128459 0.00035334 0.00022090 atom 16 type 4 force = 0.00057270 0.00184592 0.00144127 atom 17 type 2 force = 0.00085703 0.00076288 0.00065487 atom 18 type 2 force = 0.00182536 -0.00037453 0.00127608 atom 19 type 2 force = 0.00009279 0.00003108 -0.00001668 atom 20 type 2 force = -0.00086492 -0.00077041 0.00064320 atom 21 type 2 force = -0.00190005 0.00041721 0.00133099 atom 22 type 2 force = -0.00009654 -0.00001637 -0.00002250 atom 23 type 2 force = -0.00085970 0.00076544 -0.00065084 atom 24 type 2 force = -0.00185017 -0.00038885 -0.00129427 atom 25 type 2 force = -0.00009379 0.00002649 0.00001855 atom 26 type 2 force = 0.00086922 -0.00077498 -0.00063613 atom 27 type 2 force = 0.00194531 0.00044176 -0.00136419 atom 28 type 2 force = 0.00010048 -0.00000600 0.00002706 Total force = 0.011785 Total SCF correction = 0.000007 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 4.37 0.00001201 -0.00000003 0.00000007 1.77 0.00 0.01 -0.00000003 0.00003422 0.00000001 0.00 5.03 0.00 0.00000007 0.00000001 0.00004292 0.01 0.00 6.31 Entering Dynamics; it = 20 time = 0.02759 pico-seconds new lattice vectors (alat unit) : 1.020134601 0.000000004 -0.000000007 0.000000004 1.224136332 0.000000024 -0.000000012 0.000000033 1.665924014 new unit-cell volume = 1954.7412 (a.u.)^3 new positions in cryst coord C 0.635303961 0.445459486 0.623950438 C 0.864702805 0.554538533 0.123950392 C 0.364698295 0.945460155 0.876049620 C 0.135293021 0.054538173 0.376049592 N 0.860705284 0.586371726 0.625970684 N 0.639294936 0.413627907 0.125970930 N 0.139294820 0.086371854 0.874029236 N 0.360704812 0.913627666 0.374029069 O 0.014222077 0.571729905 0.517509467 O 0.881771205 0.715132689 0.732940136 O 0.485778633 0.428270524 0.017510668 O 0.618226978 0.284866961 0.232940328 O 0.985778314 0.071729902 0.982489900 O 0.118228202 0.215132792 0.767059801 O 0.514220724 0.928270564 0.482488395 O 0.381773911 0.784866726 0.267059541 H 0.573552082 0.420869726 0.743249946 H 0.488824606 0.529201030 0.558295951 H 0.686430933 0.299169557 0.565049740 H 0.926449108 0.579129623 0.243250462 H 0.011201332 0.470796319 0.058287069 H 0.813657982 0.700846602 0.065060246 H 0.426448313 0.920869939 0.756749916 H 0.511184056 0.029201817 0.941707060 H 0.313596601 0.799161936 0.934947685 H 0.073550504 0.079129193 0.256749162 H 0.988782582 0.970796130 0.441718524 H 0.186295770 0.200845997 0.434931532 new positions in cart coord (alat unit) C 0.648095548 0.545303164 1.039454024 C 0.882113252 0.678830772 0.206491941 C 0.372041343 1.157372155 1.459432120 C 0.138017088 0.066762172 0.626470046 N 0.878035236 0.717798957 1.042819602 N 0.652166885 0.506336955 0.209858003 N 0.142099456 0.105730953 1.456066294 N 0.367967459 1.118404833 0.623104028 O 0.014508429 0.699875366 0.862131462 O 0.899525311 0.875419933 1.221022585 O 0.495559594 0.524261510 0.029171449 O 0.630674730 0.348716006 0.388060888 O 1.005626556 0.087807215 1.636753512 O 0.120608672 0.263351892 1.277863346 O 0.524574352 1.136329741 0.803789022 O 0.389460776 0.960783885 0.444900919 H 0.585100318 0.515201949 1.238197939 H 0.498666890 0.647814227 0.930078641 H 0.700251941 0.366224345 0.941329933 H 0.945102791 0.708933624 0.405236793 H 0.011426867 0.576318881 0.097101838 H 0.830040664 0.857931794 0.108385437 H 0.435034675 1.127270375 1.260687876 H 0.521476532 0.035747038 1.568812402 H 0.319910735 0.978283192 1.557551817 H 0.075031411 0.096864929 0.427724595 H 1.008691324 1.188386832 0.735869512 H 0.190046756 0.245862897 0.724562887 Ekin = 0.00677399 Ryd T = 24.6 K Etot = -393.59278877 second order charge density extrapolation NEW K-POINTS 0.2450657 0.2042256 0.1500669 0.5000000 0.2450657 0.2042256 -0.1500669 0.5000000 0.2450657 -0.2042256 0.1500669 0.5000000 0.2450657 -0.2042256 -0.1500669 0.5000000 extrapolated charge 96.31834, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 687.13 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 688.77 secs total energy = -393.59478320 ryd estimated scf accuracy < 0.00358277 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.73E-06, avg # of iterations = 3.0 total cpu time spent up to now is 691.10 secs total energy = -393.59938681 ryd estimated scf accuracy < 0.01070531 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.73E-06, avg # of iterations = 2.0 total cpu time spent up to now is 692.73 secs total energy = -393.59994616 ryd estimated scf accuracy < 0.00136235 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 1.0 total cpu time spent up to now is 693.93 secs total energy = -393.59986404 ryd estimated scf accuracy < 0.00053964 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.62E-07, avg # of iterations = 2.0 total cpu time spent up to now is 695.27 secs total energy = -393.59989976 ryd estimated scf accuracy < 0.00017405 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.81E-07, avg # of iterations = 3.0 total cpu time spent up to now is 696.68 secs total energy = -393.59991299 ryd estimated scf accuracy < 0.00014416 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 697.88 secs total energy = -393.59986601 ryd estimated scf accuracy < 0.00015313 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 699.08 secs total energy = -393.59985058 ryd estimated scf accuracy < 0.00004189 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.36E-08, avg # of iterations = 3.0 total cpu time spent up to now is 700.91 secs total energy = -393.59986160 ryd estimated scf accuracy < 0.00000132 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 3.0 total cpu time spent up to now is 702.73 secs total energy = -393.59986149 ryd estimated scf accuracy < 0.00000136 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 2.0 total cpu time spent up to now is 704.11 secs total energy = -393.59986145 ryd estimated scf accuracy < 0.00000037 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.84E-10, avg # of iterations = 4.0 total cpu time spent up to now is 706.27 secs total energy = -393.59986156 ryd estimated scf accuracy < 0.00000020 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 3.0 total cpu time spent up to now is 707.71 secs total energy = -393.59986153 ryd estimated scf accuracy < 0.00000006 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.62E-11, avg # of iterations = 4.0 total cpu time spent up to now is 710.20 secs total energy = -393.59986150 ryd estimated scf accuracy < 0.00000027 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.62E-11, avg # of iterations = 4.0 total cpu time spent up to now is 712.58 secs total energy = -393.59986155 ryd estimated scf accuracy < 0.00000004 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.12E-11, avg # of iterations = 4.0 total cpu time spent up to now is 714.48 secs total energy = -393.59986156 ryd estimated scf accuracy < 0.00000001 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.05E-11, avg # of iterations = 4.0 total cpu time spent up to now is 716.11 secs total energy = -393.59986156 ryd estimated scf accuracy < 2.1E-09 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.20E-12, avg # of iterations = 4.0 total cpu time spent up to now is 717.76 secs total energy = -393.59986156 ryd estimated scf accuracy < 6.1E-11 ryd iteration # 19 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.38E-14, avg # of iterations = 3.5 total cpu time spent up to now is 720.01 secs total energy = -393.59986156 ryd estimated scf accuracy < 2.1E-11 ryd iteration # 20 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.18E-14, avg # of iterations = 3.0 total cpu time spent up to now is 721.67 secs End of self-consistent calculation ! total energy = -393.59986156 ryd estimated scf accuracy < 1.1E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00289070 -0.00006916 0.00192481 atom 2 type 1 force = -0.00272481 -0.00003581 0.00191072 atom 3 type 1 force = -0.00284195 -0.00005337 -0.00191041 atom 4 type 1 force = 0.00261778 -0.00016184 -0.00192853 atom 5 type 3 force = -0.00034298 -0.00073911 -0.00104471 atom 6 type 3 force = 0.00036384 0.00078695 -0.00106602 atom 7 type 3 force = 0.00035121 -0.00075479 0.00105003 atom 8 type 3 force = -0.00038156 0.00080801 0.00106923 atom 9 type 4 force = -0.00144207 -0.00027196 0.00034104 atom 10 type 4 force = 0.00062597 -0.00184183 -0.00126192 atom 11 type 4 force = 0.00143406 0.00027343 0.00032409 atom 12 type 4 force = -0.00061319 0.00185341 -0.00126265 atom 13 type 4 force = 0.00143709 -0.00027286 -0.00033249 atom 14 type 4 force = -0.00062088 -0.00184487 0.00126057 atom 15 type 4 force = -0.00142648 0.00027687 -0.00031042 atom 16 type 4 force = 0.00060550 0.00186006 0.00126467 atom 17 type 2 force = 0.00148638 0.00106854 -0.00136130 atom 18 type 2 force = 0.00086910 0.00044470 0.00048709 atom 19 type 2 force = -0.00070518 0.00263463 0.00142120 atom 20 type 2 force = -0.00147435 -0.00109391 -0.00135463 atom 21 type 2 force = -0.00097221 -0.00040738 0.00057864 atom 22 type 2 force = 0.00060336 -0.00260322 0.00137492 atom 23 type 2 force = -0.00148247 0.00107704 0.00135911 atom 24 type 2 force = -0.00090352 0.00043175 -0.00051699 atom 25 type 2 force = 0.00067817 0.00264388 -0.00141642 atom 26 type 2 force = 0.00146665 -0.00110752 0.00134974 atom 27 type 2 force = 0.00103510 -0.00038368 -0.00063425 atom 28 type 2 force = -0.00053324 -0.00251797 -0.00131512 Total force = 0.012085 Total SCF correction = 0.000001 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 3.29 0.00001108 0.00000007 0.00000032 1.63 0.01 0.05 0.00000007 0.00002502 0.00000005 0.01 3.68 0.01 0.00000032 0.00000005 0.00003097 0.05 0.01 4.56 Entering Dynamics; it = 21 time = 0.02904 pico-seconds new lattice vectors (alat unit) : 1.021414235 0.000000023 0.000000226 0.000000028 1.225614649 0.000000067 0.000000371 0.000000092 1.667397903 new unit-cell volume = 1961.2904 (a.u.)^3 new positions in cryst coord C 0.635411013 0.445450523 0.623995249 C 0.864599964 0.554544191 0.123995771 C 0.364593492 0.945451704 0.876005316 C 0.135396579 0.054539608 0.376001579 N 0.860680145 0.586324288 0.625917946 N 0.639321462 0.413678007 0.125917797 N 0.139320592 0.086323427 0.874082138 N 0.360676707 0.913679421 0.374082577 O 0.013828946 0.571671877 0.517579393 O 0.881875584 0.714877683 0.732810594 O 0.486176160 0.428330044 0.017578443 O 0.618125211 0.285122934 0.232811084 O 0.986173710 0.071671028 0.982420991 O 0.118124766 0.214877386 0.767189170 O 0.513819860 0.928331935 0.482422396 O 0.381874095 0.785123153 0.267188739 H 0.573753405 0.420988243 0.743121896 H 0.489197533 0.529380865 0.558421615 H 0.686366849 0.299363192 0.565126866 H 0.926245749 0.579005721 0.243120904 H 0.010808595 0.470640182 0.058428489 H 0.813714046 0.700651061 0.065136452 H 0.426246260 0.920990261 0.756878489 H 0.510803415 0.029373540 0.941575810 H 0.313658089 0.799355798 0.934871014 H 0.073755024 0.079002184 0.256879551 H 0.989184402 0.970653971 0.441569163 H 0.186243985 0.200648529 0.434855452 new positions in cart coord (alat unit) C 0.649018097 0.545950759 1.040448542 C 0.883114771 0.679657515 0.206750521 C 0.372401334 1.158759547 1.460649573 C 0.138296134 0.066844580 0.626944279 N 0.879111200 0.718607714 1.043654504 N 0.653012100 0.507009852 0.209955242 N 0.142304362 0.105799340 1.457442761 N 0.368400487 1.119818926 0.623744647 O 0.014125290 0.700649475 0.863010836 O 0.900760566 0.876164649 1.221887095 O 0.496587268 0.524967590 0.029310398 O 0.631361983 0.349450881 0.388188872 O 1.007292232 0.087841175 1.638086929 O 0.120654608 0.263356946 1.279209654 O 0.524823124 1.137777275 0.804390271 O 0.390051758 0.962258472 0.445510082 H 0.586040183 0.515969440 1.239080049 H 0.499673546 0.648817005 0.931111177 H 0.701065088 0.366903982 0.942291526 H 0.946080699 0.709637937 0.405379534 H 0.011040087 0.576823508 0.097423575 H 0.831139153 0.858728229 0.108608614 H 0.435374304 1.128779236 1.262017764 H 0.521742229 0.036000739 1.569981649 H 0.320375205 0.979702270 1.558802093 H 0.075334528 0.096826259 0.428320447 H 1.010367219 1.189647790 0.736271785 H 0.190232424 0.245917822 0.725077124 Ekin = 0.00684852 Ryd T = 24.6 K Etot = -393.59301304 second order charge density extrapolation NEW K-POINTS 0.2447586 0.2039793 0.1499342 0.5000000 0.2447587 0.2039793 -0.1499343 0.5000000 0.2447587 -0.2039793 0.1499342 0.5000000 0.2447587 -0.2039793 -0.1499343 0.5000000 extrapolated charge 96.32127, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 727.10 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 728.75 secs total energy = -393.59512809 ryd estimated scf accuracy < 0.00343087 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.57E-06, avg # of iterations = 4.0 total cpu time spent up to now is 731.32 secs total energy = -393.59968512 ryd estimated scf accuracy < 0.01097052 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.57E-06, avg # of iterations = 2.0 total cpu time spent up to now is 732.96 secs total energy = -393.60040577 ryd estimated scf accuracy < 0.00143253 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 1.0 total cpu time spent up to now is 734.18 secs total energy = -393.60026229 ryd estimated scf accuracy < 0.00092642 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.65E-07, avg # of iterations = 1.0 total cpu time spent up to now is 735.40 secs total energy = -393.60006025 ryd estimated scf accuracy < 0.00048958 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.10E-07, avg # of iterations = 3.0 total cpu time spent up to now is 737.24 secs total energy = -393.60014512 ryd estimated scf accuracy < 0.00001675 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 3.0 total cpu time spent up to now is 739.34 secs total energy = -393.60015412 ryd estimated scf accuracy < 0.00002083 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 1.0 total cpu time spent up to now is 740.56 secs total energy = -393.60014822 ryd estimated scf accuracy < 0.00001211 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 2.0 total cpu time spent up to now is 742.21 secs total energy = -393.60015025 ryd estimated scf accuracy < 0.00000025 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 4.0 total cpu time spent up to now is 744.65 secs total energy = -393.60015032 ryd estimated scf accuracy < 0.00000009 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.21E-11, avg # of iterations = 3.0 total cpu time spent up to now is 746.64 secs total energy = -393.60015032 ryd estimated scf accuracy < 0.00000007 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.98E-11, avg # of iterations = 3.0 total cpu time spent up to now is 748.31 secs total energy = -393.60015032 ryd estimated scf accuracy < 0.00000002 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.10E-11, avg # of iterations = 3.0 total cpu time spent up to now is 749.82 secs total energy = -393.60015032 ryd estimated scf accuracy < 3.7E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.82E-12, avg # of iterations = 3.0 total cpu time spent up to now is 751.68 secs total energy = -393.60015032 ryd estimated scf accuracy < 5.4E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.64E-13, avg # of iterations = 4.0 total cpu time spent up to now is 753.72 secs total energy = -393.60015032 ryd estimated scf accuracy < 2.6E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.71E-13, avg # of iterations = 4.0 total cpu time spent up to now is 755.46 secs total energy = -393.60015032 ryd estimated scf accuracy < 8.6E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.01E-14, avg # of iterations = 4.0 total cpu time spent up to now is 757.20 secs End of self-consistent calculation ! total energy = -393.60015032 ryd estimated scf accuracy < 7.7E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00301090 0.00141665 0.00088738 atom 2 type 1 force = -0.00306554 -0.00133852 0.00096755 atom 3 type 1 force = -0.00304557 0.00137129 -0.00092039 atom 4 type 1 force = 0.00305167 -0.00134803 -0.00099098 atom 5 type 3 force = -0.00141889 -0.00142061 0.00017252 atom 6 type 3 force = 0.00144498 0.00142872 0.00015969 atom 7 type 3 force = 0.00143153 -0.00142441 -0.00016998 atom 8 type 3 force = -0.00145251 0.00141844 -0.00016438 atom 9 type 4 force = -0.00036060 -0.00038928 -0.00102615 atom 10 type 4 force = 0.00043096 -0.00160590 -0.00096394 atom 11 type 4 force = 0.00035250 0.00039054 -0.00102909 atom 12 type 4 force = -0.00042809 0.00163295 -0.00098393 atom 13 type 4 force = 0.00035343 -0.00038835 0.00102941 atom 14 type 4 force = -0.00042926 -0.00161637 0.00097113 atom 15 type 4 force = -0.00034834 0.00039139 0.00103131 atom 16 type 4 force = 0.00042917 0.00164723 0.00099824 atom 17 type 2 force = 0.00134067 0.00092998 -0.00051231 atom 18 type 2 force = 0.00115008 -0.00007690 0.00069675 atom 19 type 2 force = -0.00060154 0.00247615 0.00125913 atom 20 type 2 force = -0.00132259 -0.00093982 -0.00046965 atom 21 type 2 force = -0.00105292 -0.00003759 0.00063030 atom 22 type 2 force = 0.00051846 -0.00246649 0.00123793 atom 23 type 2 force = -0.00133499 0.00093268 0.00050288 atom 24 type 2 force = -0.00110845 -0.00003419 -0.00066695 atom 25 type 2 force = 0.00058061 0.00249085 -0.00126123 atom 26 type 2 force = 0.00130990 -0.00094621 0.00042960 atom 27 type 2 force = 0.00102414 -0.00008991 -0.00061427 atom 28 type 2 force = -0.00045971 -0.00240428 -0.00120056 Total force = 0.011597 Total SCF correction = 0.000007 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 3.46 0.00001061 0.00000011 0.00000005 1.56 0.02 0.01 0.00000011 0.00002122 0.00000003 0.02 3.12 0.00 0.00000005 0.00000003 0.00003866 0.01 0.00 5.69 Entering Dynamics; it = 22 time = 0.03049 pico-seconds new lattice vectors (alat unit) : 1.022705872 0.000000123 0.000000493 0.000000148 1.227112156 0.000000134 0.000000810 0.000000183 1.668897194 new unit-cell volume = 1967.9380 (a.u.)^3 new positions in cryst coord C 0.635528958 0.445499128 0.624015481 C 0.864480150 0.554498652 0.124017897 C 0.364475214 0.945498287 0.875984456 C 0.135519481 0.054492635 0.375978213 N 0.860635285 0.586287522 0.625922520 N 0.639369391 0.413716769 0.125922313 N 0.139366613 0.086285950 0.874077545 N 0.360627029 0.913719095 0.374077836 O 0.013829428 0.571670831 0.517576495 O 0.881961819 0.714602318 0.732687625 O 0.486175645 0.428331091 0.017575552 O 0.618040838 0.285398479 0.232687498 O 0.986173200 0.071669987 0.982423891 O 0.118039382 0.214601908 0.767312332 O 0.513820389 0.928332979 0.482425283 O 0.381958000 0.785398467 0.267312990 H 0.574120742 0.421200123 0.743044232 H 0.489659001 0.529346129 0.558593850 H 0.686251656 0.299762443 0.565275406 H 0.925878162 0.578788639 0.243049684 H 0.010311918 0.470632332 0.058611272 H 0.813813847 0.700251428 0.065283335 H 0.425878566 0.921203815 0.756954929 H 0.510328359 0.029352966 0.941399846 H 0.313768967 0.799756220 0.934722631 H 0.074121698 0.078782078 0.256944067 H 0.989695087 0.970622129 0.441381039 H 0.186154020 0.200252474 0.434710522 new positions in cart coord (alat unit) C 0.649959768 0.546677587 1.041418059 C 0.884109108 0.680432165 0.206973620 C 0.372751791 1.160232647 1.461928307 C 0.138596881 0.066868660 0.627469059 N 0.880177352 0.719440765 1.044600840 N 0.653886993 0.507676978 0.210151766 N 0.142531774 0.105882715 1.458745643 N 0.368815818 1.121235922 0.624297751 O 0.014143941 0.701504322 0.863782044 O 0.901988230 0.876897434 1.222780852 O 0.497214765 0.525610352 0.029332086 O 0.632074224 0.350216061 0.388331856 O 1.008565929 0.087947412 1.639564970 O 0.120720222 0.263340765 1.280565484 O 0.525487657 1.139168835 0.805118579 O 0.390631022 0.963772103 0.446118192 H 0.587157318 0.516859997 1.240064773 H 0.500777666 0.649567232 0.932236022 H 0.701834100 0.367842326 0.943386918 H 0.946901315 0.710238733 0.405625469 H 0.010546176 0.577518667 0.097816255 H 0.832292356 0.859287152 0.108951669 H 0.435549259 1.130420591 1.263280291 H 0.521916576 0.036019616 1.571099818 H 0.320894240 0.981390789 1.559956238 H 0.075804915 0.096674501 0.428813280 H 1.012167478 1.191062416 0.736620195 H 0.190381191 0.245732347 0.725487289 Ekin = 0.00676037 Ryd T = 24.6 K Etot = -393.59338995 second order charge density extrapolation NEW K-POINTS 0.2444495 0.2037303 0.1497994 0.5000000 0.2444496 0.2037303 -0.1497997 0.5000000 0.2444495 -0.2037304 0.1497994 0.5000000 0.2444497 -0.2037304 -0.1497996 0.5000000 extrapolated charge 96.32407, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 762.76 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 764.53 secs total energy = -393.59499933 ryd estimated scf accuracy < 0.00383776 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 767.18 secs total energy = -393.59985077 ryd estimated scf accuracy < 0.01208808 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.00E-06, avg # of iterations = 2.0 total cpu time spent up to now is 768.88 secs total energy = -393.60075432 ryd estimated scf accuracy < 0.00148045 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 1.0 total cpu time spent up to now is 770.10 secs total energy = -393.60059335 ryd estimated scf accuracy < 0.00109771 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 1.0 total cpu time spent up to now is 771.32 secs total energy = -393.60028027 ryd estimated scf accuracy < 0.00061631 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.42E-07, avg # of iterations = 3.0 total cpu time spent up to now is 773.14 secs total energy = -393.60042729 ryd estimated scf accuracy < 0.00000866 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.02E-09, avg # of iterations = 4.0 total cpu time spent up to now is 775.50 secs total energy = -393.60043135 ryd estimated scf accuracy < 0.00001494 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.02E-09, avg # of iterations = 1.0 total cpu time spent up to now is 776.72 secs total energy = -393.60042626 ryd estimated scf accuracy < 0.00001154 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.02E-09, avg # of iterations = 2.0 total cpu time spent up to now is 778.36 secs total energy = -393.60042729 ryd estimated scf accuracy < 0.00000109 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 779.72 secs total energy = -393.60042718 ryd estimated scf accuracy < 0.00000042 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.33E-10, avg # of iterations = 3.0 total cpu time spent up to now is 781.54 secs total energy = -393.60042724 ryd estimated scf accuracy < 0.00000005 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.37E-11, avg # of iterations = 2.0 total cpu time spent up to now is 782.89 secs total energy = -393.60042723 ryd estimated scf accuracy < 0.00000003 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.85E-11, avg # of iterations = 3.0 total cpu time spent up to now is 784.71 secs total energy = -393.60042724 ryd estimated scf accuracy < 4.0E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.19E-12, avg # of iterations = 2.2 total cpu time spent up to now is 786.19 secs total energy = -393.60042724 ryd estimated scf accuracy < 9.4E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.76E-13, avg # of iterations = 3.0 total cpu time spent up to now is 788.12 secs total energy = -393.60042724 ryd estimated scf accuracy < 2.8E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.95E-13, avg # of iterations = 4.0 total cpu time spent up to now is 789.91 secs total energy = -393.60042724 ryd estimated scf accuracy < 5.1E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.31E-14, avg # of iterations = 3.0 total cpu time spent up to now is 791.71 secs total energy = -393.60042724 ryd estimated scf accuracy < 1.1E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.10E-14, avg # of iterations = 3.2 total cpu time spent up to now is 793.65 secs End of self-consistent calculation ! total energy = -393.60042724 ryd estimated scf accuracy < 1.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00401511 0.00307244 0.00179056 atom 2 type 1 force = -0.00410451 -0.00302122 0.00190932 atom 3 type 1 force = -0.00406755 0.00305279 -0.00183648 atom 4 type 1 force = 0.00407763 -0.00299357 -0.00195557 atom 5 type 3 force = 0.00067510 -0.00215067 -0.00242373 atom 6 type 3 force = -0.00073087 0.00215247 -0.00241704 atom 7 type 3 force = -0.00068997 -0.00215498 0.00241992 atom 8 type 3 force = 0.00077145 0.00213316 0.00240878 atom 9 type 4 force = -0.00273732 -0.00045049 0.00114799 atom 10 type 4 force = 0.00025059 -0.00124480 -0.00042011 atom 11 type 4 force = 0.00275205 0.00045463 0.00115774 atom 12 type 4 force = -0.00024100 0.00127057 -0.00044389 atom 13 type 4 force = 0.00273803 -0.00045014 -0.00114959 atom 14 type 4 force = -0.00024612 -0.00125508 0.00042961 atom 15 type 4 force = -0.00275874 0.00045680 -0.00116189 atom 16 type 4 force = 0.00023973 0.00127937 0.00045421 atom 17 type 2 force = 0.00116562 0.00078571 -0.00007098 atom 18 type 2 force = 0.00025687 0.00049803 0.00009212 atom 19 type 2 force = -0.00001127 0.00088778 0.00039902 atom 20 type 2 force = -0.00115788 -0.00078873 -0.00007210 atom 21 type 2 force = -0.00010458 -0.00056855 -0.00000167 atom 22 type 2 force = -0.00003179 -0.00089662 0.00038065 atom 23 type 2 force = -0.00115946 0.00078374 0.00006456 atom 24 type 2 force = -0.00019057 0.00052832 -0.00004981 atom 25 type 2 force = -0.00000062 0.00089445 -0.00039463 atom 26 type 2 force = 0.00116373 -0.00079859 0.00009236 atom 27 type 2 force = 0.00006956 -0.00058707 0.00001872 atom 28 type 2 force = 0.00005679 -0.00088973 -0.00036807 Total force = 0.014753 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 3.11 0.00000268 0.00000005 -0.00000012 0.39 0.01 -0.02 0.00000005 0.00002541 0.00000003 0.01 3.74 0.00 -0.00000012 0.00000003 0.00003536 -0.02 0.00 5.20 Entering Dynamics; it = 23 time = 0.03194 pico-seconds new lattice vectors (alat unit) : 1.024000549 0.000000269 0.000000299 0.000000324 1.228632693 0.000000220 0.000000491 0.000000300 1.670419738 new unit-cell volume = 1974.6707 (a.u.)^3 new positions in cryst coord C 0.635660050 0.445584017 0.624051890 C 0.864347141 0.554415721 0.124056405 C 0.364343701 0.945581872 0.875947486 C 0.135654887 0.054408467 0.375937797 N 0.860644771 0.586268751 0.625905548 N 0.639359210 0.413735591 0.125905357 N 0.139356916 0.086267088 0.874094536 N 0.360637493 0.913737310 0.374094377 O 0.013814818 0.571669111 0.517580976 O 0.882032793 0.714295856 0.732614774 O 0.486190321 0.428332825 0.017580060 O 0.617974262 0.285705295 0.232611554 O 0.986187788 0.071668272 0.982419412 O 0.117970378 0.214295271 0.767386453 O 0.513805683 0.928334721 0.482420763 O 0.382023687 0.785705223 0.267390292 H 0.574608809 0.421473972 0.743030789 H 0.489757955 0.529547288 0.558612484 H 0.686255771 0.300242706 0.565433126 H 0.925389276 0.578511635 0.243035310 H 0.010306150 0.470514635 0.058603889 H 0.813781316 0.699771756 0.065431508 H 0.425390617 0.921478296 0.756966824 H 0.510279275 0.029519612 0.941396241 H 0.313756905 0.800238000 0.934567532 H 0.074611626 0.078502558 0.256964338 H 0.989691254 0.970512404 0.441390552 H 0.186202587 0.199778750 0.434568195 new positions in cart coord (alat unit) C 0.650916691 0.547459449 1.042428883 C 0.885092187 0.681173550 0.207226648 C 0.373088886 1.161773163 1.463200288 C 0.138910882 0.066848171 0.627973969 N 0.881301216 0.720309373 1.045525367 N 0.654704378 0.508329283 0.210315075 N 0.142702016 0.105990864 1.460104826 N 0.369293470 1.122647741 0.624894941 O 0.014146821 0.702371519 0.864577608 O 0.903202656 0.877607699 1.223774599 O 0.497859303 0.526263849 0.029366318 O 0.632806191 0.351027102 0.388559178 O 1.009857342 0.088054543 1.641053087 O 0.120802179 0.263290439 1.281857560 O 0.526137839 1.140582671 0.805845522 O 0.391192852 0.965343306 0.446654308 H 0.588400238 0.517837079 1.241173561 H 0.501512860 0.650619410 0.933117582 H 0.702726661 0.368888359 0.944510925 H 0.947599433 0.710778630 0.405971382 H 0.010553685 0.578089684 0.097893199 H 0.833312774 0.859762695 0.109298479 H 0.435600896 1.132158702 1.264452654 H 0.522526730 0.036269181 1.572527021 H 0.321287961 0.983198934 1.561120322 H 0.076402497 0.096450906 0.429238341 H 1.013444918 1.192403667 0.737308000 H 0.190671829 0.245454884 0.725911391 Ekin = 0.00642506 Ryd T = 24.6 K Etot = -393.59400219 second order charge density extrapolation NEW K-POINTS 0.2441404 0.2034781 0.1496629 0.5000000 0.2441405 0.2034782 -0.1496631 0.5000000 0.2441405 -0.2034783 0.1496629 0.5000000 0.2441406 -0.2034783 -0.1496630 0.5000000 extrapolated charge 96.32646, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 799.25 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 800.96 secs total energy = -393.59537093 ryd estimated scf accuracy < 0.00363836 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.79E-06, avg # of iterations = 4.0 total cpu time spent up to now is 803.54 secs total energy = -393.60016342 ryd estimated scf accuracy < 0.01127063 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.79E-06, avg # of iterations = 2.0 total cpu time spent up to now is 805.19 secs total energy = -393.60075124 ryd estimated scf accuracy < 0.00146789 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.53E-06, avg # of iterations = 1.0 total cpu time spent up to now is 806.42 secs total energy = -393.60061418 ryd estimated scf accuracy < 0.00062453 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.51E-07, avg # of iterations = 2.0 total cpu time spent up to now is 807.84 secs total energy = -393.60066012 ryd estimated scf accuracy < 0.00013453 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.40E-07, avg # of iterations = 2.0 total cpu time spent up to now is 809.17 secs total energy = -393.60063803 ryd estimated scf accuracy < 0.00009515 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.91E-08, avg # of iterations = 2.0 total cpu time spent up to now is 810.56 secs total energy = -393.60062870 ryd estimated scf accuracy < 0.00002708 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.82E-08, avg # of iterations = 3.0 total cpu time spent up to now is 812.57 secs total energy = -393.60063789 ryd estimated scf accuracy < 0.00000205 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 814.18 secs total energy = -393.60063800 ryd estimated scf accuracy < 0.00000048 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.96E-10, avg # of iterations = 2.0 total cpu time spent up to now is 815.53 secs total energy = -393.60063800 ryd estimated scf accuracy < 0.00000013 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 2.0 total cpu time spent up to now is 816.96 secs total energy = -393.60063800 ryd estimated scf accuracy < 0.00000005 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.72E-11, avg # of iterations = 1.5 total cpu time spent up to now is 818.25 secs total energy = -393.60063800 ryd estimated scf accuracy < 0.00000002 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.20E-11, avg # of iterations = 2.0 total cpu time spent up to now is 819.68 secs total energy = -393.60063800 ryd estimated scf accuracy < 5.4E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.64E-12, avg # of iterations = 3.0 total cpu time spent up to now is 821.48 secs total energy = -393.60063800 ryd estimated scf accuracy < 4.0E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.22E-13, avg # of iterations = 4.0 total cpu time spent up to now is 823.51 secs total energy = -393.60063800 ryd estimated scf accuracy < 1.0E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.08E-13, avg # of iterations = 4.0 total cpu time spent up to now is 825.56 secs total energy = -393.60063800 ryd estimated scf accuracy < 4.2E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.35E-14, avg # of iterations = 4.0 total cpu time spent up to now is 827.48 secs total energy = -393.60063800 ryd estimated scf accuracy < 1.6E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.68E-14, avg # of iterations = 4.0 total cpu time spent up to now is 829.16 secs End of self-consistent calculation ! total energy = -393.60063800 ryd estimated scf accuracy < 1.4E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00291646 0.00636393 0.00122199 atom 2 type 1 force = -0.00283718 -0.00627242 0.00109857 atom 3 type 1 force = -0.00283501 0.00637983 -0.00116839 atom 4 type 1 force = 0.00282811 -0.00616683 -0.00098634 atom 5 type 3 force = 0.00180476 -0.00275428 -0.00401210 atom 6 type 3 force = -0.00173764 0.00273413 -0.00407512 atom 7 type 3 force = -0.00176393 -0.00275004 0.00404321 atom 8 type 3 force = 0.00176449 0.00272141 0.00408797 atom 9 type 4 force = -0.00450493 -0.00038909 0.00283392 atom 10 type 4 force = 0.00033325 -0.00101169 -0.00033983 atom 11 type 4 force = 0.00450011 0.00040249 0.00283214 atom 12 type 4 force = -0.00034133 0.00100838 -0.00031692 atom 13 type 4 force = 0.00449888 -0.00039367 -0.00283241 atom 14 type 4 force = -0.00033671 -0.00101107 0.00032907 atom 15 type 4 force = -0.00450373 0.00040377 -0.00283416 atom 16 type 4 force = 0.00034820 0.00099514 0.00030077 atom 17 type 2 force = 0.00093818 0.00068065 0.00002066 atom 18 type 2 force = 0.00179406 -0.00062958 0.00131925 atom 19 type 2 force = 0.00041616 -0.00081661 -0.00052657 atom 20 type 2 force = -0.00092893 -0.00066313 0.00005052 atom 21 type 2 force = -0.00190914 0.00058933 0.00138456 atom 22 type 2 force = -0.00044619 0.00075907 -0.00045867 atom 23 type 2 force = -0.00093663 0.00067520 -0.00001634 atom 24 type 2 force = -0.00189314 -0.00064231 -0.00138328 atom 25 type 2 force = -0.00043344 -0.00081460 0.00050904 atom 26 type 2 force = 0.00091746 -0.00065597 -0.00010649 atom 27 type 2 force = 0.00191290 0.00058176 -0.00138571 atom 28 type 2 force = 0.00043491 0.00067620 0.00041066 Total force = 0.021345 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.07 -0.00001182 -0.00000005 0.00000009 -1.74 -0.01 0.01 -0.00000005 0.00002689 -0.00000004 -0.01 3.96 -0.01 0.00000009 -0.00000004 0.00002725 0.01 -0.01 4.01 Entering Dynamics; it = 24 time = 0.03340 pico-seconds new lattice vectors (alat unit) : 1.022959051 0.000000196 0.000000367 0.000000236 1.230177733 0.000000169 0.000000603 0.000000231 1.671960206 new unit-cell volume = 1976.9644 (a.u.)^3 new positions in cryst coord C 0.635743854 0.445744373 0.624073395 C 0.864265401 0.554256655 0.124075574 C 0.364263156 0.945741433 0.875927210 C 0.135738502 0.054248197 0.375920371 N 0.860670680 0.586236890 0.625870867 N 0.639334315 0.413767270 0.125870022 N 0.139331593 0.086235232 0.874129558 N 0.360662418 0.913768444 0.374129384 O 0.013773601 0.571666330 0.517597246 O 0.882157576 0.714001429 0.732538307 O 0.486231573 0.428335720 0.017596351 O 0.617844496 0.286000590 0.232540754 O 0.986228947 0.071665453 0.982403151 O 0.117843493 0.214000264 0.767460257 O 0.513764376 0.928337626 0.482404452 O 0.382158176 0.785999763 0.267457688 H 0.575173858 0.421816858 0.743039634 H 0.489951473 0.529482076 0.558700759 H 0.686282975 0.300185727 0.565407984 H 0.924821230 0.578172866 0.243056035 H 0.010151093 0.470562892 0.058673593 H 0.813752902 0.699825733 0.065409270 H 0.424824097 0.921819742 0.756959708 H 0.510106357 0.029462268 0.941317865 H 0.313728782 0.800181038 0.934591927 H 0.075175077 0.078166073 0.256921140 H 0.989841434 0.970558893 0.441323184 H 0.186229837 0.199828131 0.434588386 new positions in cart coord (alat unit) C 0.650340411 0.548345071 1.043426191 C 0.884108319 0.681834393 0.207449834 C 0.372627043 1.163430327 1.464515733 C 0.138855169 0.066735038 0.628523961 N 0.880431377 0.721175882 1.046431599 N 0.654012997 0.509007437 0.210449973 N 0.142531061 0.106084892 1.461509902 N 0.368943326 1.124097750 0.625529729 O 0.014090277 0.703251312 0.865402100 O 0.902411687 0.878349002 1.224775344 O 0.497395100 0.526929164 0.029420649 O 0.632029827 0.351831733 0.388799162 O 1.008872436 0.088161666 1.642539349 O 0.120549581 0.263258560 1.283163089 O 0.525560428 1.142020489 0.806561393 O 0.390932511 0.966919543 0.447178884 H 0.588379851 0.518909991 1.242332983 H 0.501200756 0.651357286 0.934125706 H 0.702039792 0.369282063 0.945339952 H 0.946054530 0.711255624 0.406380456 H 0.010384298 0.578876007 0.098099996 H 0.832436101 0.860910209 0.109362114 H 0.434578329 1.134002379 1.265606821 H 0.521818489 0.036244144 1.573846204 H 0.320932450 0.984365173 1.562600762 H 0.076901199 0.096158237 0.429561963 H 1.012567748 1.193960235 0.737875330 H 0.190505806 0.245824255 0.726614589 Ekin = 0.00653209 Ryd T = 24.5 K Etot = -393.59410591 second order charge density extrapolation NEW K-POINTS 0.2443890 0.2032226 0.1495250 0.5000000 0.2443891 0.2032226 -0.1495252 0.5000000 0.2443890 -0.2032227 0.1495250 0.5000000 0.2443892 -0.2032227 -0.1495251 0.5000000 extrapolated charge 95.85462, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 834.59 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.20E-06, avg # of iterations = 1.0 total cpu time spent up to now is 837.38 secs total energy = -393.59982568 ryd estimated scf accuracy < 0.00081093 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.45E-07, avg # of iterations = 3.0 total cpu time spent up to now is 839.74 secs total energy = -393.60075449 ryd estimated scf accuracy < 0.00224659 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.45E-07, avg # of iterations = 2.0 total cpu time spent up to now is 841.38 secs total energy = -393.60084358 ryd estimated scf accuracy < 0.00025609 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 2.0 total cpu time spent up to now is 843.03 secs total energy = -393.60087470 ryd estimated scf accuracy < 0.00001413 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 total cpu time spent up to now is 844.90 secs total energy = -393.60087746 ryd estimated scf accuracy < 0.00000153 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 4.0 total cpu time spent up to now is 847.00 secs total energy = -393.60087761 ryd estimated scf accuracy < 0.00000111 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 4.0 total cpu time spent up to now is 848.73 secs total energy = -393.60087778 ryd estimated scf accuracy < 0.00000020 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.07E-10, avg # of iterations = 4.0 total cpu time spent up to now is 850.66 secs total energy = -393.60087781 ryd estimated scf accuracy < 0.00000006 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.19E-11, avg # of iterations = 4.0 total cpu time spent up to now is 852.38 secs total energy = -393.60087783 ryd estimated scf accuracy < 0.00000001 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.09E-11, avg # of iterations = 4.0 total cpu time spent up to now is 854.08 secs total energy = -393.60087783 ryd estimated scf accuracy < 3.4E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.57E-13, avg # of iterations = 3.0 total cpu time spent up to now is 856.14 secs total energy = -393.60087783 ryd estimated scf accuracy < 9.7E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.01E-13, avg # of iterations = 4.0 total cpu time spent up to now is 857.99 secs total energy = -393.60087783 ryd estimated scf accuracy < 6.6E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.90E-14, avg # of iterations = 4.0 total cpu time spent up to now is 859.73 secs End of self-consistent calculation ! total energy = -393.60087783 ryd estimated scf accuracy < 3.7E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00417121 0.00290288 0.00080499 atom 2 type 1 force = -0.00384395 -0.00299426 0.00069017 atom 3 type 1 force = -0.00400181 0.00300798 -0.00067043 atom 4 type 1 force = 0.00371934 -0.00290952 -0.00084173 atom 5 type 3 force = 0.00212557 -0.00290278 -0.00376857 atom 6 type 3 force = -0.00206085 0.00283702 -0.00377295 atom 7 type 3 force = -0.00207769 -0.00287842 0.00377275 atom 8 type 3 force = 0.00210375 0.00279175 0.00375825 atom 9 type 4 force = -0.00343371 -0.00003424 0.00199688 atom 10 type 4 force = 0.00042087 -0.00073541 -0.00025272 atom 11 type 4 force = 0.00343306 0.00004062 0.00199754 atom 12 type 4 force = -0.00041624 0.00079454 -0.00030505 atom 13 type 4 force = 0.00343043 -0.00003585 -0.00199892 atom 14 type 4 force = -0.00041829 -0.00076506 0.00027794 atom 15 type 4 force = -0.00344001 0.00003813 -0.00200570 atom 16 type 4 force = 0.00041349 0.00081710 0.00033163 atom 17 type 2 force = 0.00024277 0.00040773 0.00003190 atom 18 type 2 force = 0.00027068 0.00005094 0.00072563 atom 19 type 2 force = -0.00013595 0.00184990 0.00098691 atom 20 type 2 force = -0.00025748 -0.00041643 -0.00007980 atom 21 type 2 force = -0.00061648 0.00006872 0.00096944 atom 22 type 2 force = 0.00009745 -0.00186686 0.00102361 atom 23 type 2 force = -0.00023012 0.00040459 -0.00003871 atom 24 type 2 force = -0.00048551 -0.00004056 -0.00087556 atom 25 type 2 force = 0.00012011 0.00184599 -0.00099496 atom 26 type 2 force = 0.00031840 -0.00044707 0.00028297 atom 27 type 2 force = 0.00064498 0.00007661 -0.00099580 atom 28 type 2 force = -0.00009403 -0.00190805 -0.00104972 Total force = 0.017212 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.42 0.00000267 -0.00000008 0.00000020 0.39 -0.01 0.03 -0.00000008 0.00001972 -0.00000003 -0.01 2.90 0.00 0.00000020 -0.00000003 0.00002686 0.03 0.00 3.95 Entering Dynamics; it = 25 time = 0.03485 pico-seconds new lattice vectors (alat unit) : 1.022962103 0.000000121 0.000000579 0.000000146 1.231740870 0.000000149 0.000000952 0.000000204 1.673518346 new unit-cell volume = 1981.3271 (a.u.)^3 new positions in cryst coord C 0.635928793 0.445844038 0.624094440 C 0.864086546 0.554147962 0.124094506 C 0.364082620 0.945846975 0.875909513 C 0.135916833 0.054139321 0.375896182 N 0.860715884 0.586186161 0.625822670 N 0.639289968 0.413817378 0.125821253 N 0.139287132 0.086184635 0.874178091 N 0.360707499 0.913817503 0.374177726 O 0.013709913 0.571666121 0.517619645 O 0.882372841 0.713751166 0.732471146 O 0.486295297 0.428336022 0.017618775 O 0.617644676 0.286258938 0.232461494 O 0.986292544 0.071665222 0.982380737 O 0.117635862 0.213745263 0.767533509 O 0.513700578 0.928337885 0.482381952 O 0.382350769 0.786259323 0.267542661 H 0.575528187 0.422309365 0.743068839 H 0.490028194 0.529507999 0.558860386 H 0.686267344 0.300297315 0.565452662 H 0.924466875 0.577698409 0.242984971 H 0.010004404 0.470570893 0.058830233 H 0.813766500 0.699714013 0.065454726 H 0.424486505 0.922311960 0.756923818 H 0.509976123 0.029460440 0.941154699 H 0.313743658 0.800292388 0.934547105 H 0.075486223 0.077803806 0.257100153 H 0.989989621 0.970568262 0.441168165 H 0.186216653 0.199715316 0.434542372 new positions in cart coord (alat unit) C 0.650531715 0.549164528 1.044433930 C 0.883927989 0.682566824 0.207675016 C 0.372443694 1.165038599 1.465850992 C 0.139038135 0.066685708 0.629069244 N 0.880480412 0.722029684 1.047326305 N 0.653969591 0.509715880 0.210564607 N 0.142486302 0.106157333 1.462953167 N 0.368990591 1.125586487 0.626193635 O 0.014025298 0.704144633 0.866246066 O 0.902634779 0.879156739 1.225804518 O 0.497461740 0.527599047 0.029485688 O 0.631827360 0.352596956 0.389028975 O 1.008940841 0.088273304 1.644032769 O 0.120337791 0.263278947 1.284481508 O 0.525496819 1.143471876 0.807275483 O 0.391130716 0.968467844 0.447737890 H 0.588744293 0.520175926 1.243539731 H 0.501280882 0.652216818 0.935263473 H 0.702026068 0.369888675 0.946295847 H 0.945694895 0.711574903 0.406640429 H 0.010234251 0.579621415 0.098453550 H 0.832452455 0.861866460 0.109540261 H 0.434234463 1.136049543 1.266726280 H 0.521687148 0.036287882 1.575039955 H 0.320948879 0.985753071 1.563982027 H 0.077219802 0.095834190 0.430261879 H 1.012722427 1.195488806 0.738303736 H 0.190493021 0.245997629 0.727214769 Ekin = 0.00515399 Ryd T = 24.3 K Etot = -393.59572384 second order charge density extrapolation NEW K-POINTS 0.2443882 0.2029647 0.1493857 0.5000000 0.2443884 0.2029648 -0.1493860 0.5000000 0.2443883 -0.2029648 0.1493858 0.5000000 0.2443884 -0.2029648 -0.1493860 0.5000000 extrapolated charge 96.16626, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 865.14 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.89E-06, avg # of iterations = 1.0 total cpu time spent up to now is 867.69 secs total energy = -393.59983652 ryd estimated scf accuracy < 0.00088073 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.17E-07, avg # of iterations = 4.0 total cpu time spent up to now is 870.32 secs total energy = -393.60096254 ryd estimated scf accuracy < 0.00280608 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.17E-07, avg # of iterations = 2.0 total cpu time spent up to now is 872.00 secs total energy = -393.60114965 ryd estimated scf accuracy < 0.00034918 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.64E-07, avg # of iterations = 1.0 total cpu time spent up to now is 873.23 secs total energy = -393.60108210 ryd estimated scf accuracy < 0.00021397 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 2.0 total cpu time spent up to now is 874.73 secs total energy = -393.60108247 ryd estimated scf accuracy < 0.00003456 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 876.67 secs total energy = -393.60109273 ryd estimated scf accuracy < 0.00000077 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.99E-10, avg # of iterations = 3.0 total cpu time spent up to now is 878.53 secs total energy = -393.60109277 ryd estimated scf accuracy < 0.00000051 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.30E-10, avg # of iterations = 3.0 total cpu time spent up to now is 880.01 secs total energy = -393.60109270 ryd estimated scf accuracy < 0.00000025 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.58E-10, avg # of iterations = 3.0 total cpu time spent up to now is 881.83 secs total energy = -393.60109273 ryd estimated scf accuracy < 0.00000005 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.93E-11, avg # of iterations = 3.0 total cpu time spent up to now is 883.62 secs total energy = -393.60109274 ryd estimated scf accuracy < 3.4E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.59E-12, avg # of iterations = 4.0 total cpu time spent up to now is 885.59 secs total energy = -393.60109274 ryd estimated scf accuracy < 3.2E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.34E-12, avg # of iterations = 3.0 total cpu time spent up to now is 887.06 secs total energy = -393.60109274 ryd estimated scf accuracy < 8.0E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.33E-13, avg # of iterations = 3.0 total cpu time spent up to now is 888.84 secs total energy = -393.60109274 ryd estimated scf accuracy < 1.9E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.99E-13, avg # of iterations = 3.8 total cpu time spent up to now is 890.68 secs total energy = -393.60109274 ryd estimated scf accuracy < 3.1E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.21E-14, avg # of iterations = 4.0 total cpu time spent up to now is 892.60 secs End of self-consistent calculation ! total energy = -393.60109274 ryd estimated scf accuracy < 9.6E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00362906 0.00254445 0.00109857 atom 2 type 1 force = -0.00391420 -0.00238860 0.00022375 atom 3 type 1 force = -0.00371439 0.00237432 -0.00126460 atom 4 type 1 force = 0.00399745 -0.00227732 0.00064507 atom 5 type 3 force = 0.00265748 -0.00237848 -0.00306446 atom 6 type 3 force = -0.00254929 0.00246731 -0.00323465 atom 7 type 3 force = -0.00260474 -0.00242389 0.00316014 atom 8 type 3 force = 0.00253608 0.00252137 0.00319171 atom 9 type 4 force = -0.00309929 0.00004477 0.00162067 atom 10 type 4 force = 0.00013297 -0.00133031 -0.00092440 atom 11 type 4 force = 0.00308631 -0.00003065 0.00161844 atom 12 type 4 force = -0.00017523 0.00119745 -0.00075514 atom 13 type 4 force = 0.00309439 0.00003434 -0.00161715 atom 14 type 4 force = -0.00015248 -0.00126106 0.00083730 atom 15 type 4 force = -0.00310943 -0.00002699 -0.00161892 atom 16 type 4 force = 0.00019136 0.00113805 0.00069113 atom 17 type 2 force = 0.00022405 0.00003799 -0.00050060 atom 18 type 2 force = 0.00033998 -0.00007912 0.00072098 atom 19 type 2 force = -0.00024880 0.00273858 0.00159025 atom 20 type 2 force = 0.00002904 0.00003841 0.00036875 atom 21 type 2 force = -0.00032743 -0.00005603 0.00069879 atom 22 type 2 force = 0.00021069 -0.00280618 0.00162813 atom 23 type 2 force = -0.00025296 0.00005994 0.00062439 atom 24 type 2 force = -0.00024306 0.00004540 -0.00066096 atom 25 type 2 force = 0.00023354 0.00275409 -0.00162165 atom 26 type 2 force = -0.00016335 -0.00000924 -0.00114571 atom 27 type 2 force = 0.00038184 -0.00003814 -0.00072231 atom 28 type 2 force = -0.00018957 -0.00289046 -0.00158754 Total force = 0.016717 Total SCF correction = 0.000008 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.22 0.00000632 0.00000006 0.00000069 0.93 0.01 0.10 0.00000006 0.00001398 0.00000006 0.01 2.06 0.01 0.00000069 0.00000006 0.00002488 0.10 0.01 3.66 Entering Dynamics; it = 26 time = 0.03630 pico-seconds new lattice vectors (alat unit) : 1.022972255 0.000000153 0.000001308 0.000000184 1.233316889 0.000000162 0.000002149 0.000000222 1.675092903 new unit-cell volume = 1985.7485 (a.u.)^3 new positions in cryst coord C 0.636135973 0.445962802 0.624132853 C 0.863863873 0.554037895 0.124101637 C 0.363873061 0.945955736 0.875865583 C 0.136132889 0.054039935 0.375918995 N 0.860796761 0.586127664 0.625767054 N 0.639213437 0.413877441 0.125763174 N 0.139208468 0.086125401 0.874235082 N 0.360783278 0.913878774 0.374234783 O 0.013625590 0.571667205 0.517646257 O 0.882401974 0.713528615 0.732349898 O 0.486379556 0.428335261 0.017645443 O 0.617596128 0.286506746 0.232339197 O 0.986376791 0.071666063 0.982354169 O 0.117598140 0.213509843 0.767656058 O 0.513615969 0.928337216 0.482355376 O 0.382408968 0.786515607 0.267664129 H 0.575597665 0.422310073 0.742968089 H 0.490175194 0.529477728 0.559047924 H 0.686230480 0.300628624 0.565595246 H 0.924472967 0.577706794 0.243000548 H 0.009849846 0.470546494 0.059033613 H 0.813797788 0.699376513 0.065599555 H 0.424423570 0.922316324 0.757024954 H 0.509852396 0.029481400 0.940946482 H 0.313778245 0.800624412 0.934402179 H 0.075470382 0.077809840 0.257051467 H 0.990162883 0.970551885 0.440967206 H 0.186188642 0.199367940 0.434401867 new positions in cart coord (alat unit) C 0.650750874 0.550013690 1.045481417 C 0.883709142 0.683304452 0.207882991 C 0.372234102 1.166663435 1.467156851 C 0.139260986 0.066648469 0.629699428 N 0.880572656 0.722881417 1.048219172 N 0.653897958 0.510442164 0.210665904 N 0.142408295 0.106220127 1.464425178 N 0.369072256 1.127102264 0.626878650 O 0.013939817 0.705046935 0.867105683 O 0.902674442 0.880007188 1.226755386 O 0.497552908 0.528273190 0.029558463 O 0.631784255 0.353353754 0.389190594 O 1.009038214 0.088387334 1.645535798 O 0.120301323 0.263325484 1.285895403 O 0.525416093 1.144934152 0.807990889 O 0.391194485 0.970023099 0.448362911 H 0.588822115 0.520842398 1.244541395 H 0.501436923 0.653014022 0.936457937 H 0.701996012 0.370770589 0.947425528 H 0.945710824 0.712495741 0.407049796 H 0.010076332 0.580332953 0.098886876 H 0.832492828 0.862553004 0.109886526 H 0.434175333 1.137508532 1.268087832 H 0.521566883 0.036360195 1.576173446 H 0.320988594 0.987423864 1.565211000 H 0.077204674 0.095964258 0.430585199 H 1.012910283 1.196998280 0.738662490 H 0.190466785 0.245883972 0.727663761 Ekin = 0.00528316 Ryd T = 24.1 K Etot = -393.59580958 second order charge density extrapolation NEW K-POINTS 0.2443857 0.2027053 0.1492451 0.5000000 0.2443861 0.2027054 -0.1492458 0.5000000 0.2443857 -0.2027055 0.1492452 0.5000000 0.2443861 -0.2027054 -0.1492457 0.5000000 extrapolated charge 96.20969, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 898.02 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 899.65 secs total energy = -393.59917965 ryd estimated scf accuracy < 0.00150257 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 4.0 total cpu time spent up to now is 902.23 secs total energy = -393.60112294 ryd estimated scf accuracy < 0.00474652 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 2.0 total cpu time spent up to now is 903.91 secs total energy = -393.60135935 ryd estimated scf accuracy < 0.00060114 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.26E-07, avg # of iterations = 1.0 total cpu time spent up to now is 905.13 secs total energy = -393.60128908 ryd estimated scf accuracy < 0.00021304 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 3.0 total cpu time spent up to now is 906.96 secs total energy = -393.60133729 ryd estimated scf accuracy < 0.00000601 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 2.0 total cpu time spent up to now is 908.67 secs total energy = -393.60133781 ryd estimated scf accuracy < 0.00000150 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 910.32 secs total energy = -393.60133796 ryd estimated scf accuracy < 0.00000042 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.40E-10, avg # of iterations = 4.0 total cpu time spent up to now is 912.39 secs total energy = -393.60133798 ryd estimated scf accuracy < 0.00000055 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.40E-10, avg # of iterations = 3.8 total cpu time spent up to now is 913.95 secs total energy = -393.60133790 ryd estimated scf accuracy < 0.00000029 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.04E-10, avg # of iterations = 2.0 total cpu time spent up to now is 915.51 secs total energy = -393.60133793 ryd estimated scf accuracy < 0.00000003 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.83E-11, avg # of iterations = 3.0 total cpu time spent up to now is 917.06 secs total energy = -393.60133793 ryd estimated scf accuracy < 9.5E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.87E-12, avg # of iterations = 2.0 total cpu time spent up to now is 918.50 secs total energy = -393.60133793 ryd estimated scf accuracy < 2.0E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.07E-12, avg # of iterations = 2.0 total cpu time spent up to now is 920.02 secs total energy = -393.60133793 ryd estimated scf accuracy < 5.3E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.54E-13, avg # of iterations = 2.8 total cpu time spent up to now is 921.78 secs total energy = -393.60133793 ryd estimated scf accuracy < 4.0E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.16E-14, avg # of iterations = 4.0 total cpu time spent up to now is 923.76 secs total energy = -393.60133793 ryd estimated scf accuracy < 1.3E-11 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.40E-14, avg # of iterations = 4.0 total cpu time spent up to now is 925.56 secs End of self-consistent calculation ! total energy = -393.60133793 ryd estimated scf accuracy < 1.7E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00292198 0.00262588 0.00167645 atom 2 type 1 force = -0.00256513 -0.00257985 0.00265779 atom 3 type 1 force = -0.00282687 0.00271268 -0.00168246 atom 4 type 1 force = 0.00261419 -0.00255327 -0.00277710 atom 5 type 3 force = 0.00215799 -0.00217275 -0.00195241 atom 6 type 3 force = -0.00214194 0.00239174 -0.00221304 atom 7 type 3 force = -0.00212556 -0.00231453 0.00205744 atom 8 type 3 force = 0.00213950 0.00249279 0.00229353 atom 9 type 4 force = -0.00236952 0.00008562 0.00097679 atom 10 type 4 force = 0.00030923 -0.00137515 -0.00113628 atom 11 type 4 force = 0.00232395 -0.00006752 0.00090398 atom 12 type 4 force = -0.00031446 0.00113072 -0.00083110 atom 13 type 4 force = 0.00236827 0.00006923 -0.00093929 atom 14 type 4 force = -0.00032105 -0.00122354 0.00097318 atom 15 type 4 force = -0.00232382 -0.00006780 -0.00090398 atom 16 type 4 force = 0.00029398 0.00106728 0.00073174 atom 17 type 2 force = 0.00047666 0.00025729 -0.00051762 atom 18 type 2 force = 0.00006260 0.00012391 0.00044529 atom 19 type 2 force = 0.00014247 0.00208183 0.00106923 atom 20 type 2 force = -0.00073883 -0.00038066 -0.00128024 atom 21 type 2 force = -0.00004949 -0.00018024 0.00038832 atom 22 type 2 force = -0.00022500 -0.00193882 0.00095376 atom 23 type 2 force = -0.00051531 0.00025291 0.00057670 atom 24 type 2 force = -0.00014446 0.00006740 -0.00047998 atom 25 type 2 force = -0.00013814 0.00206272 -0.00106001 atom 26 type 2 force = 0.00075917 -0.00047965 0.00113294 atom 27 type 2 force = -0.00007303 -0.00026996 -0.00027252 atom 28 type 2 force = 0.00030263 -0.00181831 -0.00079111 Total force = 0.014057 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.46 0.00001030 0.00000013 -0.00000038 1.52 0.02 -0.06 0.00000013 0.00001624 -0.00000002 0.02 2.39 0.00 -0.00000038 -0.00000002 0.00002372 -0.06 0.00 3.49 Entering Dynamics; it = 27 time = 0.03775 pico-seconds new lattice vectors (alat unit) : 1.022993704 0.000000283 0.000001062 0.000000340 1.234907774 0.000000140 0.000001745 0.000000192 1.676683208 new unit-cell volume = 1990.2394 (a.u.)^3 new positions in cryst coord C 0.636334882 0.446109182 0.624202716 C 0.863725228 0.553922476 0.124192451 C 0.363683022 0.946105899 0.875796455 C 0.136246571 0.053947452 0.375840928 N 0.860895493 0.586046006 0.625713719 N 0.639120492 0.413962836 0.125705698 N 0.139113737 0.086040513 0.874289879 N 0.360873697 0.913965523 0.374292930 O 0.013523354 0.571670303 0.517671399 O 0.882465034 0.713315704 0.732216325 O 0.486482042 0.428332758 0.017669137 O 0.617507280 0.286742021 0.232206580 O 0.986479314 0.071668579 0.982329962 O 0.117520193 0.213287978 0.767790931 O 0.513513236 0.928334691 0.482331616 O 0.382502273 0.786762292 0.267794025 H 0.575746792 0.422378109 0.742872477 H 0.490218449 0.529559564 0.559249878 H 0.686279651 0.301134915 0.565785101 H 0.924415925 0.577681899 0.242937002 H 0.009810620 0.470413233 0.059236643 H 0.813718539 0.698876353 0.065778438 H 0.424270111 0.922379782 0.757125728 H 0.509734056 0.029527610 0.940708447 H 0.313730220 0.801131308 0.934212224 H 0.075522535 0.077783885 0.257108081 H 0.990108685 0.970405829 0.440867803 H 0.186300114 0.198870934 0.434245822 new positions in cart coord (alat unit) C 0.650967819 0.550903996 1.046590951 C 0.883585875 0.684043440 0.208232392 C 0.372047291 1.168353800 1.468433729 C 0.139380059 0.066620238 0.630166326 N 0.880691960 0.723713132 1.049124682 N 0.653816600 0.511206129 0.210769370 N 0.142314032 0.106252305 1.465907320 N 0.369172484 1.128663303 0.627571182 O 0.013835403 0.705960205 0.867971037 O 0.902757694 0.880879498 1.227695853 O 0.497668242 0.528951594 0.029626122 O 0.631706562 0.354100170 0.389337570 O 1.009163866 0.088504552 1.647057210 O 0.120223830 0.263391162 1.287342316 O 0.525321964 1.146407964 0.808717998 O 0.391298152 0.971579030 0.449006261 H 0.588986783 0.521598316 1.245562478 H 0.501491543 0.653957468 0.937685474 H 0.702060851 0.371874150 0.948643149 H 0.945672291 0.713384176 0.407329454 H 0.010036466 0.580916973 0.099321160 H 0.832429295 0.863048084 0.110290565 H 0.434027287 1.139054228 1.269460576 H 0.521456382 0.036464200 1.577270603 H 0.320945943 0.989323549 1.566378395 H 0.077259553 0.096055995 0.431088892 H 1.012876050 1.198362067 0.739196830 H 0.190584669 0.245587399 0.728092904 Ekin = 0.00532999 Ryd T = 23.9 K Etot = -393.59600793 second order charge density extrapolation NEW K-POINTS 0.2443806 0.2024442 0.1491036 0.5000000 0.2443809 0.2024442 -0.1491042 0.5000000 0.2443807 -0.2024444 0.1491037 0.5000000 0.2443810 -0.2024443 -0.1491041 0.5000000 extrapolated charge 96.21687, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 931.11 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 932.68 secs total energy = -393.59936382 ryd estimated scf accuracy < 0.00149064 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 4.0 total cpu time spent up to now is 935.30 secs total energy = -393.60138002 ryd estimated scf accuracy < 0.00483729 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 2.0 total cpu time spent up to now is 936.95 secs total energy = -393.60168504 ryd estimated scf accuracy < 0.00063302 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.59E-07, avg # of iterations = 1.0 total cpu time spent up to now is 938.17 secs total energy = -393.60158862 ryd estimated scf accuracy < 0.00038590 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.02E-07, avg # of iterations = 1.2 total cpu time spent up to now is 939.41 secs total energy = -393.60154615 ryd estimated scf accuracy < 0.00012152 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 3.0 total cpu time spent up to now is 941.42 secs total energy = -393.60158215 ryd estimated scf accuracy < 0.00000238 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 2.0 total cpu time spent up to now is 942.86 secs total energy = -393.60158192 ryd estimated scf accuracy < 0.00000213 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.22E-09, avg # of iterations = 2.0 total cpu time spent up to now is 944.48 secs total energy = -393.60158174 ryd estimated scf accuracy < 0.00000164 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 1.5 total cpu time spent up to now is 945.75 secs total energy = -393.60158159 ryd estimated scf accuracy < 0.00000065 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.72E-10, avg # of iterations = 2.0 total cpu time spent up to now is 947.17 secs total energy = -393.60158159 ryd estimated scf accuracy < 0.00000014 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 3.0 total cpu time spent up to now is 948.99 secs total energy = -393.60158161 ryd estimated scf accuracy < 0.00000004 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.14E-11, avg # of iterations = 3.0 total cpu time spent up to now is 950.46 secs total energy = -393.60158161 ryd estimated scf accuracy < 0.00000002 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.42E-11, avg # of iterations = 2.0 total cpu time spent up to now is 951.81 secs total energy = -393.60158161 ryd estimated scf accuracy < 7.8E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.13E-12, avg # of iterations = 3.0 total cpu time spent up to now is 953.71 secs total energy = -393.60158161 ryd estimated scf accuracy < 2.2E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.27E-12, avg # of iterations = 3.5 total cpu time spent up to now is 955.66 secs total energy = -393.60158161 ryd estimated scf accuracy < 6.6E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.90E-13, avg # of iterations = 4.0 total cpu time spent up to now is 957.54 secs total energy = -393.60158161 ryd estimated scf accuracy < 3.7E-10 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.88E-13, avg # of iterations = 4.0 total cpu time spent up to now is 959.22 secs End of self-consistent calculation ! total energy = -393.60158161 ryd estimated scf accuracy < 6.8E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00175603 0.00390999 0.00175016 atom 2 type 1 force = -0.00155086 -0.00402582 0.00256906 atom 3 type 1 force = -0.00218324 0.00362954 -0.00204112 atom 4 type 1 force = 0.00111780 -0.00451771 -0.00232358 atom 5 type 3 force = 0.00153142 -0.00155351 -0.00064203 atom 6 type 3 force = -0.00145470 0.00190538 -0.00076108 atom 7 type 3 force = -0.00158106 -0.00167855 0.00076117 atom 8 type 3 force = 0.00134998 0.00208067 0.00090527 atom 9 type 4 force = -0.00153541 -0.00000114 0.00017441 atom 10 type 4 force = 0.00048278 -0.00148171 -0.00131338 atom 11 type 4 force = 0.00159003 0.00006442 0.00007588 atom 12 type 4 force = -0.00045126 0.00118766 -0.00095942 atom 13 type 4 force = 0.00156245 -0.00003619 -0.00012811 atom 14 type 4 force = -0.00046354 -0.00131955 0.00111405 atom 15 type 4 force = -0.00159185 0.00006141 -0.00007125 atom 16 type 4 force = 0.00041079 0.00112146 0.00084045 atom 17 type 2 force = 0.00054772 0.00035558 -0.00010535 atom 18 type 2 force = 0.00040982 -0.00012870 0.00059544 atom 19 type 2 force = 0.00055697 0.00055363 0.00012015 atom 20 type 2 force = -0.00091996 -0.00052758 -0.00106422 atom 21 type 2 force = -0.00045791 0.00024150 0.00062743 atom 22 type 2 force = -0.00050222 -0.00050438 0.00009161 atom 23 type 2 force = -0.00057407 0.00034196 0.00010009 atom 24 type 2 force = 0.00003877 0.00016539 -0.00024608 atom 25 type 2 force = -0.00054404 0.00055479 -0.00012614 atom 26 type 2 force = 0.00090792 -0.00063078 0.00109340 atom 27 type 2 force = 0.00099455 0.00059698 -0.00106766 atom 28 type 2 force = 0.00055309 -0.00036472 0.00003084 Total force = 0.012396 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.91 0.00001191 0.00000014 -0.00000010 1.75 0.02 -0.02 0.00000014 0.00002031 0.00000039 0.02 2.99 0.06 -0.00000010 0.00000039 0.00002713 -0.02 0.06 3.99 Entering Dynamics; it = 28 time = 0.03920 pico-seconds new lattice vectors (alat unit) : 1.023028188 0.000000548 0.000000994 0.000000659 1.236517227 0.000000161 0.000001634 0.000000219 1.678291571 new unit-cell volume = 1994.8121 (a.u.)^3 new positions in cryst coord C 0.636450488 0.446323637 0.624272940 C 0.863642126 0.553741235 0.124276563 C 0.363535746 0.946307618 0.875712770 C 0.136292060 0.053787382 0.375781844 N 0.861014587 0.585948366 0.625685169 N 0.639016190 0.414074026 0.125674345 N 0.138996382 0.085939802 0.874322468 N 0.360966802 0.914082842 0.374329275 O 0.013408430 0.571670057 0.517678320 O 0.882554405 0.713105411 0.732075783 O 0.486595428 0.428336777 0.017671403 O 0.617391190 0.286969552 0.232066532 O 0.986593738 0.071666197 0.982325270 O 0.117418288 0.213068346 0.767931151 O 0.513399660 0.928338532 0.482329556 O 0.382621378 0.787001571 0.267931127 H 0.575960345 0.422492812 0.742852424 H 0.490414727 0.529505527 0.559418374 H 0.686707423 0.301449907 0.565828075 H 0.924249951 0.577602697 0.242824458 H 0.009634924 0.470494091 0.059378764 H 0.813291557 0.698556311 0.065813760 H 0.424048989 0.922488842 0.757143600 H 0.509785595 0.029698483 0.940529138 H 0.313303792 0.801454302 0.934165187 H 0.075676023 0.077695141 0.257218351 H 0.990212808 0.970461016 0.440803279 H 0.186702682 0.198683054 0.434269853 new positions in cart coord (alat unit) C 0.651108104 0.551887351 1.047712719 C 0.883530807 0.684711077 0.208573256 C 0.371909369 1.170126064 1.469701875 C 0.139431269 0.066509182 0.630671645 N 0.880843602 0.724535858 1.050083095 N 0.653732053 0.512010044 0.210918896 N 0.142198702 0.106266314 1.467368181 N 0.369280427 1.130279461 0.628234174 O 0.013718424 0.706879995 0.868815265 O 0.902879700 0.881767770 1.228637608 O 0.497801150 0.529646075 0.029658320 O 0.631609159 0.354843184 0.389475964 O 1.009314857 0.088617243 1.648629213 O 0.120123614 0.263462913 1.288812528 O 0.525223724 1.147906975 0.809490288 O 0.391433412 0.973141269 0.449667059 H 0.589225160 0.522420119 1.246723603 H 0.501709353 0.654743098 0.938867715 H 0.702522174 0.372748504 0.949625220 H 0.945534530 0.714216245 0.407531253 H 0.009857205 0.581774067 0.099654964 H 0.832020756 0.863777373 0.110455599 H 0.433815914 1.140673743 1.270708292 H 0.521526590 0.036723171 1.578482636 H 0.320520665 0.991012427 1.567802000 H 0.077419176 0.096071479 0.431687478 H 1.013016974 1.199992404 0.739797568 H 0.191002947 0.245675217 0.728831651 Ekin = 0.00551525 Ryd T = 23.7 K Etot = -393.59606636 second order charge density extrapolation NEW K-POINTS 0.2443723 0.2021806 0.1489607 0.5000000 0.2443726 0.2021807 -0.1489613 0.5000000 0.2443725 -0.2021809 0.1489608 0.5000000 0.2443728 -0.2021809 -0.1489612 0.5000000 extrapolated charge 96.22069, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 964.65 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 966.33 secs total energy = -393.59941128 ryd estimated scf accuracy < 0.00165856 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.73E-06, avg # of iterations = 3.0 total cpu time spent up to now is 968.68 secs total energy = -393.60158680 ryd estimated scf accuracy < 0.00512391 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.73E-06, avg # of iterations = 2.0 total cpu time spent up to now is 970.33 secs total energy = -393.60182667 ryd estimated scf accuracy < 0.00066430 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.92E-07, avg # of iterations = 1.0 total cpu time spent up to now is 971.55 secs total energy = -393.60176751 ryd estimated scf accuracy < 0.00022440 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 3.0 total cpu time spent up to now is 973.38 secs total energy = -393.60180929 ryd estimated scf accuracy < 0.00001494 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.56E-08, avg # of iterations = 2.0 total cpu time spent up to now is 974.71 secs total energy = -393.60180530 ryd estimated scf accuracy < 0.00001257 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 2.0 total cpu time spent up to now is 976.13 secs total energy = -393.60180474 ryd estimated scf accuracy < 0.00000266 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.78E-09, avg # of iterations = 3.0 total cpu time spent up to now is 978.12 secs total energy = -393.60180584 ryd estimated scf accuracy < 0.00000088 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.22E-10, avg # of iterations = 3.0 total cpu time spent up to now is 979.58 secs total energy = -393.60180569 ryd estimated scf accuracy < 0.00000055 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.77E-10, avg # of iterations = 2.0 total cpu time spent up to now is 981.05 secs total energy = -393.60180569 ryd estimated scf accuracy < 0.00000015 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 2.0 total cpu time spent up to now is 982.41 secs total energy = -393.60180569 ryd estimated scf accuracy < 0.00000005 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.96E-11, avg # of iterations = 2.0 total cpu time spent up to now is 983.95 secs total energy = -393.60180569 ryd estimated scf accuracy < 0.00000001 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.13E-11, avg # of iterations = 2.0 total cpu time spent up to now is 985.38 secs total energy = -393.60180569 ryd estimated scf accuracy < 3.0E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.08E-12, avg # of iterations = 3.0 total cpu time spent up to now is 987.20 secs total energy = -393.60180569 ryd estimated scf accuracy < 5.6E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.83E-13, avg # of iterations = 3.0 total cpu time spent up to now is 989.14 secs total energy = -393.60180569 ryd estimated scf accuracy < 1.0E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.04E-13, avg # of iterations = 4.0 total cpu time spent up to now is 991.03 secs total energy = -393.60180569 ryd estimated scf accuracy < 3.6E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.73E-14, avg # of iterations = 3.5 total cpu time spent up to now is 992.67 secs End of self-consistent calculation ! total energy = -393.60180569 ryd estimated scf accuracy < 7.1E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00297525 0.00148117 0.00153233 atom 2 type 1 force = -0.00301322 -0.00198624 0.00115066 atom 3 type 1 force = -0.00181000 0.00245394 -0.00080582 atom 4 type 1 force = 0.00244873 -0.00209683 -0.00043058 atom 5 type 3 force = 0.00086065 -0.00067225 0.00003682 atom 6 type 3 force = -0.00090416 0.00100277 -0.00002693 atom 7 type 3 force = -0.00095855 -0.00081757 -0.00001384 atom 8 type 3 force = 0.00080153 0.00122338 0.00022361 atom 9 type 4 force = -0.00087951 -0.00010448 -0.00027824 atom 10 type 4 force = 0.00075774 -0.00153275 -0.00126940 atom 11 type 4 force = 0.00110828 0.00020938 -0.00030897 atom 12 type 4 force = -0.00063242 0.00131347 -0.00095027 atom 13 type 4 force = 0.00090410 -0.00013994 0.00037601 atom 14 type 4 force = -0.00072136 -0.00134095 0.00107705 atom 15 type 4 force = -0.00112656 0.00020733 0.00031167 atom 16 type 4 force = 0.00051871 0.00133745 0.00088858 atom 17 type 2 force = 0.00060204 0.00041508 -0.00030565 atom 18 type 2 force = -0.00039542 0.00045013 0.00000731 atom 19 type 2 force = -0.00015008 0.00169497 0.00086746 atom 20 type 2 force = -0.00071840 -0.00047393 -0.00022869 atom 21 type 2 force = 0.00022404 -0.00025504 0.00013887 atom 22 type 2 force = 0.00018965 -0.00153878 0.00081087 atom 23 type 2 force = -0.00066475 0.00037709 0.00019340 atom 24 type 2 force = -0.00073145 -0.00044100 -0.00066940 atom 25 type 2 force = 0.00021692 0.00163337 -0.00072248 atom 26 type 2 force = 0.00069816 -0.00057505 0.00048128 atom 27 type 2 force = 0.00074844 0.00042196 -0.00093637 atom 28 type 2 force = -0.00034833 -0.00224669 -0.00114927 Total force = 0.009817 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.84 0.00001364 -0.00000098 -0.00000023 2.01 -0.14 -0.03 -0.00000098 0.00001681 -0.00000059 -0.14 2.47 -0.09 -0.00000023 -0.00000059 0.00002740 -0.03 -0.09 4.03 Entering Dynamics; it = 29 time = 0.04066 pico-seconds new lattice vectors (alat unit) : 1.023077655 0.000000318 0.000000775 0.000000382 1.238142163 -0.000000257 0.000001274 -0.000000351 1.679918163 new unit-cell volume = 1999.4661 (a.u.)^3 new positions in cryst coord C 0.636676819 0.446408080 0.624342002 C 0.863437642 0.553637189 0.124321138 C 0.363339168 0.946520182 0.875662494 C 0.136444219 0.053686950 0.375768189 N 0.861152662 0.585865373 0.625690554 N 0.638892760 0.414181276 0.125673807 N 0.138859851 0.085849179 0.874319412 N 0.361071171 0.914208858 0.374345339 O 0.013303580 0.571659603 0.517657406 O 0.882691735 0.712892099 0.731943734 O 0.486703788 0.428353751 0.017652586 O 0.617240537 0.287205495 0.231938960 O 0.986692091 0.071653530 0.982350875 O 0.117263994 0.212851224 0.768062065 O 0.513290700 0.928355164 0.482348321 O 0.382752691 0.787256401 0.268057576 H 0.576206819 0.422632298 0.742774602 H 0.490382263 0.529531652 0.559412589 H 0.686656406 0.301830871 0.565974020 H 0.923990123 0.577460782 0.242782631 H 0.009656999 0.470476886 0.059377919 H 0.813354037 0.698201903 0.065953857 H 0.423767138 0.922619520 0.757194104 H 0.509672236 0.029639380 0.940469214 H 0.313375358 0.801834140 0.934039642 H 0.075916768 0.077530559 0.257313970 H 0.990380186 0.970538057 0.440674278 H 0.186641664 0.198411512 0.434164999 new positions in cart coord (alat unit) C 0.651370792 0.552716648 1.048843848 C 0.883364127 0.685481777 0.208849865 C 0.371725661 1.171926354 1.471041366 C 0.139593531 0.066471987 0.631259897 N 0.881027067 0.725384674 1.051109442 N 0.653637225 0.512815460 0.211122099 N 0.142065557 0.106293225 1.468785146 N 0.369404673 1.131920516 0.628869579 O 0.013611473 0.707795680 0.869621941 O 0.903063395 0.882661789 1.229606074 O 0.497935957 0.530362988 0.029655167 O 0.631485406 0.355601347 0.389638877 O 1.009463909 0.088717226 1.650269824 O 0.119971231 0.263539843 1.290281449 O 0.525137215 1.149435665 0.810305865 O 0.391586367 0.974735371 0.450314886 H 0.589505429 0.523278789 1.247800882 H 0.501700051 0.655635424 0.939767613 H 0.702503661 0.373709547 0.950790490 H 0.945314177 0.714978751 0.407855519 H 0.009880116 0.582517251 0.099749931 H 0.832124691 0.864473449 0.110797533 H 0.433548007 1.142333997 1.272024220 H 0.521435485 0.036697598 1.579911702 H 0.320608823 0.992784428 1.569110197 H 0.077669107 0.095993788 0.432266450 H 1.013236770 1.201664249 0.740297241 H 0.190949545 0.245661566 0.729361761 Ekin = 0.00564542 Ryd T = 23.6 K Etot = -393.59616027 second order charge density extrapolation NEW K-POINTS 0.2443606 0.2019154 0.1488166 0.5000000 0.2443608 0.2019153 -0.1488169 0.5000000 0.2443607 -0.2019155 0.1488165 0.5000000 0.2443609 -0.2019155 -0.1488170 0.5000000 extrapolated charge 96.22421, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 998.08 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 999.76 secs total energy = -393.59948140 ryd estimated scf accuracy < 0.00177521 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.85E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1002.10 secs total energy = -393.60177342 ryd estimated scf accuracy < 0.00551318 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.85E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1003.76 secs total energy = -393.60210410 ryd estimated scf accuracy < 0.00069987 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.29E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1004.99 secs total energy = -393.60201953 ryd estimated scf accuracy < 0.00035933 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.74E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1006.34 secs total energy = -393.60201219 ryd estimated scf accuracy < 0.00009885 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1007.97 secs total energy = -393.60201732 ryd estimated scf accuracy < 0.00001769 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.84E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1009.67 secs total energy = -393.60202246 ryd estimated scf accuracy < 0.00000062 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.48E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1011.83 secs total energy = -393.60202185 ryd estimated scf accuracy < 0.00000177 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.48E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1014.14 secs total energy = -393.60202216 ryd estimated scf accuracy < 0.00000016 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1016.05 secs total energy = -393.60202219 ryd estimated scf accuracy < 0.00000003 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.61E-11, avg # of iterations = 3.8 total cpu time spent up to now is 1017.95 secs total energy = -393.60202219 ryd estimated scf accuracy < 0.00000001 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.13E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1019.75 secs total energy = -393.60202219 ryd estimated scf accuracy < 3.1E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.22E-12, avg # of iterations = 2.0 total cpu time spent up to now is 1021.11 secs total energy = -393.60202219 ryd estimated scf accuracy < 1.2E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.21E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1022.81 secs total energy = -393.60202219 ryd estimated scf accuracy < 5.4E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.64E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1024.88 secs total energy = -393.60202219 ryd estimated scf accuracy < 3.8E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.91E-13, avg # of iterations = 3.8 total cpu time spent up to now is 1026.66 secs total energy = -393.60202219 ryd estimated scf accuracy < 7.4E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.75E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1028.50 secs End of self-consistent calculation ! total energy = -393.60202219 ryd estimated scf accuracy < 4.0E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00097602 0.00341667 0.00065947 atom 2 type 1 force = -0.00117814 -0.00335351 0.00103183 atom 3 type 1 force = -0.00115855 0.00207432 -0.00104366 atom 4 type 1 force = 0.00246874 -0.00196637 -0.00098337 atom 5 type 3 force = 0.00058886 -0.00070192 -0.00038458 atom 6 type 3 force = -0.00077490 0.00075372 -0.00035965 atom 7 type 3 force = -0.00088438 -0.00043050 0.00049185 atom 8 type 3 force = 0.00073411 0.00078903 0.00034398 atom 9 type 4 force = -0.00061713 -0.00000612 -0.00015325 atom 10 type 4 force = 0.00091371 -0.00150142 -0.00110613 atom 11 type 4 force = 0.00083497 0.00016482 -0.00023972 atom 12 type 4 force = -0.00072006 0.00142267 -0.00087594 atom 13 type 4 force = 0.00070424 -0.00009677 0.00016031 atom 14 type 4 force = -0.00091076 -0.00136963 0.00092917 atom 15 type 4 force = -0.00085168 0.00020541 0.00029033 atom 16 type 4 force = 0.00055975 0.00161462 0.00097375 atom 17 type 2 force = 0.00042048 0.00039629 0.00007587 atom 18 type 2 force = 0.00110476 -0.00043483 0.00121791 atom 19 type 2 force = 0.00039582 0.00057736 0.00028915 atom 20 type 2 force = -0.00064473 -0.00053855 -0.00041239 atom 21 type 2 force = -0.00099248 0.00043012 0.00114883 atom 22 type 2 force = -0.00028381 -0.00063656 0.00031409 atom 23 type 2 force = -0.00057665 0.00053307 0.00028746 atom 24 type 2 force = -0.00081194 -0.00021923 -0.00086852 atom 25 type 2 force = -0.00012721 0.00127515 -0.00052087 atom 26 type 2 force = 0.00057768 -0.00051216 0.00031625 atom 27 type 2 force = 0.00033352 0.00003508 -0.00063422 atom 28 type 2 force = -0.00008022 -0.00192078 -0.00094792 Total force = 0.009190 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.81 0.00001355 0.00000005 -0.00000050 1.99 0.01 -0.07 0.00000005 0.00001788 -0.00000087 0.01 2.63 -0.13 -0.00000050 -0.00000087 0.00002578 -0.07 -0.13 3.79 Entering Dynamics; it = 30 time = 0.04211 pico-seconds new lattice vectors (alat unit) : 1.023142116 0.000000354 0.000000194 0.000000426 1.239783513 -0.000001279 0.000000319 -0.000001747 1.681561904 new unit-cell volume = 2004.2020 (a.u.)^3 new positions in cryst coord C 0.636730170 0.446571349 0.624363454 C 0.863366469 0.553464172 0.124359746 C 0.363180127 0.946747143 0.875576065 C 0.136609264 0.053580670 0.375727894 N 0.861247038 0.585776852 0.625652218 N 0.638769029 0.414274278 0.125638500 N 0.138732910 0.085803301 0.874363008 N 0.361198239 0.914313249 0.374380999 O 0.013192694 0.571659592 0.517641843 O 0.882865888 0.712672949 0.731823287 O 0.486817580 0.428371336 0.017633480 O 0.617073195 0.287455790 0.231824144 O 0.986799378 0.071642184 0.982364413 O 0.117068904 0.212628513 0.768174442 O 0.513179001 0.928376560 0.482370799 O 0.382876422 0.787528155 0.268180259 H 0.576445743 0.422818120 0.742805917 H 0.490469415 0.529499275 0.559466730 H 0.686930240 0.302127487 0.566083957 H 0.923715900 0.577271621 0.242673885 H 0.009570424 0.470510073 0.059435005 H 0.813152593 0.697862360 0.066077323 H 0.423488656 0.922833589 0.757279497 H 0.509485806 0.029601600 0.940346967 H 0.313310706 0.802312477 0.933895879 H 0.076216071 0.077313248 0.257411724 H 0.990535677 0.970545850 0.440490737 H 0.186623936 0.197980859 0.434008569 new positions in cart coord (alat unit) C 0.651465842 0.553650930 1.049905350 C 0.883346871 0.686175844 0.209118070 C 0.371585566 1.173760098 1.472334214 C 0.139770834 0.066427823 0.631809671 N 0.881178566 0.726235694 1.052072352 N 0.653551712 0.513610426 0.211268509 N 0.141943798 0.106376040 1.470295442 N 0.369557639 1.133549965 0.629543727 O 0.013498409 0.708733238 0.870446075 O 0.903297809 0.883559206 1.230605419 O 0.498083757 0.531087861 0.029651335 O 0.631353771 0.356382763 0.389826401 O 1.009636348 0.088819432 1.651906672 O 0.119778461 0.263612024 1.291732628 O 0.525055598 1.150985292 0.811135271 O 0.391737414 0.976364089 0.450960774 H 0.589786334 0.524201840 1.249073703 H 0.501820319 0.656463668 0.940777358 H 0.702827568 0.374571931 0.951904964 H 0.945092963 0.715691741 0.408070600 H 0.009792123 0.583330531 0.099943040 H 0.831970983 0.865198421 0.111112374 H 0.433289713 1.144112695 1.273411255 H 0.521276698 0.036698113 1.581251698 H 0.320562018 0.994692260 1.570402767 H 0.077979987 0.095851268 0.432853664 H 1.013459322 1.203266324 0.740711393 H 0.190943032 0.245452712 0.729812058 Ekin = 0.00572390 Ryd T = 23.5 K Etot = -393.59629829 second order charge density extrapolation NEW K-POINTS 0.2443452 0.2016482 0.1486715 0.5000000 0.2443453 0.2016479 -0.1486711 0.5000000 0.2443454 -0.2016480 0.1486710 0.5000000 0.2443454 -0.2016483 -0.1486716 0.5000000 extrapolated charge 96.22752, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1033.92 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1035.55 secs total energy = -393.59969123 ryd estimated scf accuracy < 0.00173486 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 4.0 total cpu time spent up to now is 1038.14 secs total energy = -393.60199770 ryd estimated scf accuracy < 0.00557582 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1039.80 secs total energy = -393.60238057 ryd estimated scf accuracy < 0.00072345 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.54E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1041.07 secs total energy = -393.60231204 ryd estimated scf accuracy < 0.00050022 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.21E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1042.30 secs total energy = -393.60218594 ryd estimated scf accuracy < 0.00029020 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1044.11 secs total energy = -393.60223270 ryd estimated scf accuracy < 0.00000986 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1046.41 secs total energy = -393.60223757 ryd estimated scf accuracy < 0.00000502 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.23E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1047.64 secs total energy = -393.60223589 ryd estimated scf accuracy < 0.00000345 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.59E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1049.29 secs total energy = -393.60223645 ryd estimated scf accuracy < 0.00000033 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.48E-10, avg # of iterations = 2.2 total cpu time spent up to now is 1050.95 secs total energy = -393.60223642 ryd estimated scf accuracy < 0.00000020 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.13E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1052.36 secs total energy = -393.60223643 ryd estimated scf accuracy < 0.00000003 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.28E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1053.94 secs total energy = -393.60223643 ryd estimated scf accuracy < 0.00000001 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.23E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1055.36 secs total energy = -393.60223643 ryd estimated scf accuracy < 4.2E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.34E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1057.29 secs total energy = -393.60223643 ryd estimated scf accuracy < 1.1E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.11E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1059.33 secs total energy = -393.60223643 ryd estimated scf accuracy < 5.7E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.96E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1061.15 secs total energy = -393.60223643 ryd estimated scf accuracy < 1.5E-10 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.57E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1062.91 secs total energy = -393.60223643 ryd estimated scf accuracy < 1.4E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.47E-14, avg # of iterations = 3.0 total cpu time spent up to now is 1064.84 secs End of self-consistent calculation ! total energy = -393.60223643 ryd estimated scf accuracy < 3.2E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00140275 0.00250304 0.00146260 atom 2 type 1 force = -0.00179210 -0.00290230 0.00030203 atom 3 type 1 force = -0.00136174 0.00197431 -0.00054873 atom 4 type 1 force = 0.00231154 -0.00304624 -0.00140507 atom 5 type 3 force = 0.00032425 0.00018928 0.00012142 atom 6 type 3 force = -0.00020977 0.00012436 0.00008916 atom 7 type 3 force = -0.00050994 0.00007023 -0.00024789 atom 8 type 3 force = 0.00029841 0.00052722 0.00007998 atom 9 type 4 force = -0.00032946 -0.00007420 -0.00027137 atom 10 type 4 force = 0.00089794 -0.00202860 -0.00150418 atom 11 type 4 force = 0.00040572 0.00015352 -0.00040316 atom 12 type 4 force = -0.00085720 0.00173884 -0.00112902 atom 13 type 4 force = 0.00022196 -0.00003396 0.00046485 atom 14 type 4 force = -0.00105457 -0.00156434 0.00119470 atom 15 type 4 force = -0.00038094 0.00012835 0.00045917 atom 16 type 4 force = 0.00075600 0.00173217 0.00107481 atom 17 type 2 force = 0.00050798 0.00051723 -0.00090670 atom 18 type 2 force = 0.00089916 -0.00031795 0.00116308 atom 19 type 2 force = 0.00003699 0.00098944 0.00055627 atom 20 type 2 force = -0.00029731 -0.00048143 0.00023371 atom 21 type 2 force = -0.00090191 0.00031532 0.00114228 atom 22 type 2 force = -0.00008531 -0.00075136 0.00039071 atom 23 type 2 force = -0.00032663 0.00051323 -0.00044030 atom 24 type 2 force = -0.00040193 0.00017713 -0.00070384 atom 25 type 2 force = -0.00031699 0.00067318 -0.00028882 atom 26 type 2 force = 0.00036566 -0.00034994 -0.00025523 atom 27 type 2 force = 0.00005243 -0.00018198 -0.00040055 atom 28 type 2 force = 0.00034502 -0.00059453 -0.00022992 Total force = 0.008940 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.94 0.00001568 0.00000071 0.00000018 2.31 0.10 0.03 0.00000071 0.00001858 -0.00000060 0.10 2.73 -0.09 0.00000018 -0.00000060 0.00002573 0.03 -0.09 3.78 Entering Dynamics; it = 31 time = 0.04356 pico-seconds new lattice vectors (alat unit) : 1.023223891 0.000001021 0.000000347 0.000001228 1.241441979 -0.000002722 0.000000570 -0.000003718 1.683222780 new unit-cell volume = 2009.0258 (a.u.)^3 new positions in cryst coord C 0.636827497 0.446708976 0.624425154 C 0.863233715 0.553292659 0.124371969 C 0.362974734 0.946981514 0.875529286 C 0.136749325 0.053428968 0.375676236 N 0.861247862 0.585778384 0.625652891 N 0.638669767 0.414306038 0.125669760 N 0.138669574 0.085813247 0.874341971 N 0.361294071 0.914441649 0.374393391 O 0.013113483 0.571644650 0.517602844 O 0.883001038 0.712433942 0.731690559 O 0.486892926 0.428393687 0.017588440 O 0.616908443 0.287711673 0.231698656 O 0.986829196 0.071639050 0.982403050 O 0.116873912 0.212406927 0.768302728 O 0.513111465 0.928393850 0.482419802 O 0.383031449 0.787797640 0.268306616 H 0.576562365 0.422915322 0.742670880 H 0.490633204 0.529452336 0.559597394 H 0.686941066 0.302501276 0.566239814 H 0.923574136 0.577077953 0.242752003 H 0.009402247 0.470557215 0.059565328 H 0.813099383 0.697455688 0.066234164 H 0.423369623 0.922990711 0.757170565 H 0.509329160 0.029666762 0.940175652 H 0.313030787 0.802777452 0.933747389 H 0.076429825 0.077147472 0.257312547 H 0.990570702 0.970428917 0.440311130 H 0.186915213 0.197605012 0.433903229 new positions in cart coord (alat unit) C 0.651618014 0.554561604 1.051045649 C 0.883282110 0.686881152 0.209344525 C 0.371406082 1.175619720 1.473708388 C 0.139925456 0.066327707 0.632346701 N 0.881250464 0.727208429 1.053111902 N 0.653502745 0.514337092 0.211529297 N 0.141890625 0.106529057 1.471712138 N 0.369686062 1.135225228 0.630185120 O 0.013419026 0.709661754 0.871239346 O 0.903509050 0.884443584 1.231596584 O 0.498201010 0.531826338 0.029604265 O 0.631235943 0.357177117 0.389999887 O 1.009747858 0.088933079 1.653603340 O 0.119588877 0.263688138 1.293224115 O 0.525029325 1.152545828 0.812017651 O 0.391928050 0.978004455 0.451617797 H 0.589953329 0.525022661 1.250079592 H 0.502028585 0.657282775 0.941925811 H 0.702895204 0.375536378 0.953107169 H 0.945023968 0.716408836 0.408604451 H 0.009621216 0.584169268 0.100260439 H 0.831983609 0.865851353 0.111485238 H 0.433203479 1.145837031 1.274484378 H 0.521158338 0.036826587 1.582525170 H 0.320302098 0.996598476 1.571702799 H 0.078205065 0.095773231 0.433114156 H 1.013577050 1.204730569 0.741139427 H 0.191256601 0.245313734 0.730355327 Ekin = 0.00586017 Ryd T = 23.5 K Etot = -393.59637626 second order charge density extrapolation NEW K-POINTS 0.2443256 0.2013788 0.1485250 0.5000000 0.2443257 0.2013782 -0.1485242 0.5000000 0.2443260 -0.2013786 0.1485241 0.5000000 0.2443261 -0.2013793 -0.1485251 0.5000000 extrapolated charge 96.23120, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1070.42 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1072.09 secs total energy = -393.59974158 ryd estimated scf accuracy < 0.00186996 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 3.2 total cpu time spent up to now is 1074.50 secs total energy = -393.60218136 ryd estimated scf accuracy < 0.00584237 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1076.15 secs total energy = -393.60251164 ryd estimated scf accuracy < 0.00075070 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.82E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1077.39 secs total energy = -393.60241978 ryd estimated scf accuracy < 0.00035533 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.70E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1078.90 secs total energy = -393.60243676 ryd estimated scf accuracy < 0.00006542 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.81E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1080.29 secs total energy = -393.60243149 ryd estimated scf accuracy < 0.00002029 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.11E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1082.16 secs total energy = -393.60243747 ryd estimated scf accuracy < 0.00000040 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.21E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1084.78 secs total energy = -393.60243738 ryd estimated scf accuracy < 0.00000139 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.21E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1086.61 secs total energy = -393.60243733 ryd estimated scf accuracy < 0.00000035 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.62E-10, avg # of iterations = 2.5 total cpu time spent up to now is 1088.19 secs total energy = -393.60243737 ryd estimated scf accuracy < 0.00000003 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.69E-11, avg # of iterations = 2.8 total cpu time spent up to now is 1089.74 secs total energy = -393.60243737 ryd estimated scf accuracy < 0.00000002 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.77E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1091.17 secs total energy = -393.60243737 ryd estimated scf accuracy < 0.00000001 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 1.2 total cpu time spent up to now is 1092.43 secs total energy = -393.60243737 ryd estimated scf accuracy < 3.9E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.07E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1094.28 secs total energy = -393.60243737 ryd estimated scf accuracy < 4.0E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.12E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1096.03 secs total energy = -393.60243737 ryd estimated scf accuracy < 1.2E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.24E-13, avg # of iterations = 3.0 total cpu time spent up to now is 1097.63 secs total energy = -393.60243737 ryd estimated scf accuracy < 1.0E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.08E-14, avg # of iterations = 3.0 total cpu time spent up to now is 1099.71 secs End of self-consistent calculation ! total energy = -393.60243737 ryd estimated scf accuracy < 5.7E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00161765 0.00278818 0.00114103 atom 2 type 1 force = -0.00147785 -0.00284548 0.00310239 atom 3 type 1 force = -0.00052949 0.00151173 -0.00284922 atom 4 type 1 force = 0.00165788 -0.00277721 -0.00263019 atom 5 type 3 force = 0.00133002 -0.00055617 -0.00140429 atom 6 type 3 force = -0.00061086 0.00079617 -0.00189743 atom 7 type 3 force = -0.00165949 -0.00032588 0.00156786 atom 8 type 3 force = 0.00076107 -0.00025548 0.00051415 atom 9 type 4 force = -0.00121935 0.00016751 0.00086783 atom 10 type 4 force = 0.00095162 -0.00157217 -0.00100477 atom 11 type 4 force = 0.00092684 -0.00010429 0.00068415 atom 12 type 4 force = -0.00110063 0.00119387 -0.00042536 atom 13 type 4 force = 0.00110435 0.00018997 -0.00079703 atom 14 type 4 force = -0.00119466 -0.00098816 0.00054362 atom 15 type 4 force = -0.00076678 0.00013442 -0.00022778 atom 16 type 4 force = 0.00089285 0.00198021 0.00119866 atom 17 type 2 force = 0.00031660 0.00054446 -0.00008103 atom 18 type 2 force = 0.00040719 -0.00002648 0.00089417 atom 19 type 2 force = 0.00032563 0.00046497 0.00020016 atom 20 type 2 force = -0.00074935 -0.00071303 -0.00156132 atom 21 type 2 force = -0.00033649 -0.00017963 0.00075520 atom 22 type 2 force = -0.00038184 0.00000273 -0.00002257 atom 23 type 2 force = -0.00098157 0.00085134 0.00156398 atom 24 type 2 force = -0.00017395 0.00029605 -0.00051532 atom 25 type 2 force = -0.00028848 0.00032631 -0.00007011 atom 26 type 2 force = 0.00078359 -0.00048739 0.00126093 atom 27 type 2 force = 0.00037835 0.00012680 -0.00057285 atom 28 type 2 force = 0.00001713 -0.00054336 -0.00023482 Total force = 0.010529 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.66 0.00001445 -0.00000085 0.00000051 2.13 -0.12 0.07 -0.00000085 0.00002099 -0.00000146 -0.12 3.09 -0.22 0.00000051 -0.00000146 0.00001873 0.07 -0.22 2.76 Entering Dynamics; it = 32 time = 0.04501 pico-seconds new lattice vectors (alat unit) : 1.023321628 0.000000648 0.000000726 0.000000780 1.243119751 -0.000005169 0.000001193 -0.000007061 1.684896204 new unit-cell volume = 2013.9333 (a.u.)^3 new positions in cryst coord C 0.636944661 0.446872097 0.624473926 C 0.863159549 0.553177100 0.124469477 C 0.362934759 0.947072410 0.875392718 C 0.136855123 0.053285109 0.375573020 N 0.861256390 0.585775090 0.625647077 N 0.638666755 0.414309402 0.125663470 N 0.138643952 0.085808854 0.874357319 N 0.361326810 0.914429866 0.374406817 O 0.013087060 0.571647889 0.517614877 O 0.883191783 0.712194931 0.731576690 O 0.486907772 0.428391985 0.017595785 O 0.616640170 0.287924220 0.231645847 O 0.986833501 0.071639722 0.982400725 O 0.116585233 0.212233533 0.768372375 O 0.513068011 0.928399664 0.482410682 O 0.383195903 0.788077666 0.268433853 H 0.576685010 0.423092814 0.742660712 H 0.490778318 0.529448581 0.559798071 H 0.687222567 0.302810672 0.566336870 H 0.923489878 0.577015146 0.242636636 H 0.009277347 0.470490985 0.059743367 H 0.813050295 0.697467440 0.066228090 H 0.423279476 0.923051677 0.757267610 H 0.509225460 0.029817965 0.939986120 H 0.312573473 0.803179300 0.933686734 H 0.076519712 0.077103530 0.257409100 H 0.990737100 0.970478977 0.440162811 H 0.186925728 0.197188168 0.433768919 new positions in cart coord (alat unit) C 0.651800341 0.555511534 1.052171900 C 0.883290415 0.687665060 0.209715916 C 0.371400772 1.177318474 1.474941236 C 0.140047297 0.066237208 0.632801380 N 0.881343495 0.728184726 1.054147983 N 0.653561977 0.515035728 0.211728225 N 0.141878465 0.106664597 1.473200985 N 0.369754700 1.136743418 0.630832160 O 0.013393335 0.710623135 0.872124395 O 0.903790682 0.885338992 1.232627747 O 0.498263609 0.532542730 0.029645210 O 0.631021724 0.357923049 0.390298168 O 1.009849294 0.089050457 1.655243598 O 0.119305273 0.263826347 1.294626685 O 0.525034893 1.154108886 0.812807500 O 0.392133591 0.979673265 0.452279385 H 0.590135460 0.525950164 1.251304445 H 0.502225149 0.658164354 0.943199264 H 0.703250629 0.376426374 0.954217777 H 0.945027905 0.717297811 0.408815234 H 0.009494148 0.584876220 0.100658948 H 0.832012575 0.867035610 0.111584443 H 0.433152666 1.147458699 1.275912856 H 0.521102571 0.037060994 1.583779260 H 0.319864936 0.998441662 1.573161310 H 0.078304643 0.095847153 0.433707272 H 1.013843985 1.206419119 0.741624352 H 0.191285811 0.245125564 0.730854722 Ekin = 0.00595386 Ryd T = 23.4 K Etot = -393.59648351 second order charge density extrapolation NEW K-POINTS 0.2443022 0.2011074 0.1483778 0.5000000 0.2443024 0.2011062 -0.1483764 0.5000000 0.2443025 -0.2011065 0.1483761 0.5000000 0.2443027 -0.2011077 -0.1483781 0.5000000 extrapolated charge 96.23467, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1105.16 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1106.83 secs total energy = -393.59981366 ryd estimated scf accuracy < 0.00196400 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.05E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1109.17 secs total energy = -393.60234539 ryd estimated scf accuracy < 0.00604611 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.05E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1110.83 secs total energy = -393.60268973 ryd estimated scf accuracy < 0.00076651 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.98E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1112.06 secs total energy = -393.60260672 ryd estimated scf accuracy < 0.00035522 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.70E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1113.49 secs total energy = -393.60262054 ryd estimated scf accuracy < 0.00007734 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.06E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1114.89 secs total energy = -393.60261201 ryd estimated scf accuracy < 0.00002943 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.07E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1116.70 secs total energy = -393.60261764 ryd estimated scf accuracy < 0.00000091 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.46E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1119.33 secs total energy = -393.60261821 ryd estimated scf accuracy < 0.00000147 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.46E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1120.82 secs total energy = -393.60261797 ryd estimated scf accuracy < 0.00000066 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.86E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1122.43 secs total energy = -393.60261806 ryd estimated scf accuracy < 0.00000004 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.12E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1123.96 secs total energy = -393.60261806 ryd estimated scf accuracy < 0.00000002 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.28E-11, avg # of iterations = 2.5 total cpu time spent up to now is 1125.35 secs total energy = -393.60261806 ryd estimated scf accuracy < 0.00000001 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1126.58 secs total energy = -393.60261806 ryd estimated scf accuracy < 6.3E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.55E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1128.40 secs total energy = -393.60261806 ryd estimated scf accuracy < 6.0E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.23E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1130.14 secs total energy = -393.60261806 ryd estimated scf accuracy < 1.2E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.25E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1132.38 secs total energy = -393.60261806 ryd estimated scf accuracy < 7.6E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.91E-14, avg # of iterations = 3.0 total cpu time spent up to now is 1134.02 secs End of self-consistent calculation ! total energy = -393.60261806 ryd estimated scf accuracy < 7.0E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00198413 0.00184311 0.00174273 atom 2 type 1 force = -0.00234214 -0.00077624 0.00065961 atom 3 type 1 force = -0.00133340 0.00199012 -0.00060132 atom 4 type 1 force = 0.00179071 -0.00303129 -0.00193415 atom 5 type 3 force = 0.00241135 -0.00072652 -0.00229137 atom 6 type 3 force = -0.00208724 0.00071012 -0.00198465 atom 7 type 3 force = -0.00286470 0.00027211 0.00106189 atom 8 type 3 force = 0.00122188 0.00070606 0.00134813 atom 9 type 4 force = -0.00194083 0.00024208 0.00156737 atom 10 type 4 force = 0.00079635 -0.00134949 -0.00069392 atom 11 type 4 force = 0.00199741 -0.00026259 0.00165592 atom 12 type 4 force = -0.00063125 0.00187349 -0.00116876 atom 13 type 4 force = 0.00218813 0.00024477 -0.00170742 atom 14 type 4 force = -0.00075939 -0.00179156 0.00144674 atom 15 type 4 force = -0.00127651 0.00000600 -0.00066333 atom 16 type 4 force = 0.00094837 0.00122760 0.00044155 atom 17 type 2 force = 0.00054784 0.00058529 -0.00062705 atom 18 type 2 force = -0.00017906 0.00024497 0.00039702 atom 19 type 2 force = 0.00000281 0.00100067 0.00048622 atom 20 type 2 force = -0.00062481 -0.00069370 -0.00061065 atom 21 type 2 force = -0.00018447 -0.00006885 0.00068552 atom 22 type 2 force = 0.00022831 -0.00265883 0.00133792 atom 23 type 2 force = -0.00079277 0.00070293 0.00035913 atom 24 type 2 force = -0.00033559 -0.00021325 -0.00068740 atom 25 type 2 force = 0.00028400 0.00067449 -0.00038187 atom 26 type 2 force = 0.00071713 -0.00059877 0.00055591 atom 27 type 2 force = -0.00004292 -0.00013299 -0.00042728 atom 28 type 2 force = 0.00027669 -0.00001976 0.00003349 Total force = 0.011382 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.18 0.00001184 -0.00000041 0.00000097 1.74 -0.06 0.14 -0.00000041 0.00001650 0.00000181 -0.06 2.43 0.27 0.00000097 0.00000181 0.00001604 0.14 0.27 2.36 Entering Dynamics; it = 33 time = 0.04646 pico-seconds new lattice vectors (alat unit) : 1.023432548 0.000000266 0.000001825 0.000000320 1.244812685 -0.000003788 0.000002999 -0.000005173 1.686580394 new unit-cell volume = 2018.9106 (a.u.)^3 new positions in cryst coord C 0.637103880 0.446988073 0.624558213 C 0.863001273 0.553139186 0.124492660 C 0.362834319 0.947192768 0.875369922 C 0.136988086 0.053103274 0.375488330 N 0.861282909 0.585768686 0.625631903 N 0.638644165 0.414315152 0.125651405 N 0.138593429 0.085813307 0.874367918 N 0.361354154 0.914443708 0.374425288 O 0.013049378 0.571651707 0.517633334 O 0.883392704 0.711939489 0.731479057 O 0.486934809 0.428389068 0.017609395 O 0.616543269 0.288151267 0.231537036 O 0.986851514 0.071641319 0.982392174 O 0.116479780 0.212035532 0.768493791 O 0.513019772 0.928399648 0.482395475 O 0.383460679 0.788325750 0.268497040 H 0.576845946 0.423230021 0.742546088 H 0.490676254 0.529556173 0.559915206 H 0.687218314 0.303192305 0.566474500 H 0.923313794 0.576853228 0.242541184 H 0.009177421 0.470462111 0.059971876 H 0.813077167 0.697269469 0.066301801 H 0.423083315 0.923194555 0.757309830 H 0.509081107 0.029735150 0.939809786 H 0.312706138 0.803419206 0.933583858 H 0.076704744 0.076974507 0.257489066 H 0.990706817 0.970415457 0.440025633 H 0.186943485 0.197194993 0.433772713 new positions in cart coord (alat unit) C 0.652034863 0.556413362 1.053367106 C 0.883224142 0.688554261 0.209966360 C 0.371339380 1.179073140 1.476378821 C 0.140199209 0.066101723 0.633291304 N 0.881467026 0.729169284 1.055177854 N 0.653609734 0.515744276 0.211920793 N 0.141843676 0.106817006 1.474691716 N 0.369823019 1.138309287 0.631495545 O 0.013356894 0.711596622 0.873028090 O 0.904095268 0.886227758 1.233697151 O 0.498345122 0.533264185 0.029698926 O 0.630991235 0.358693319 0.390505860 O 1.009978929 0.089175203 1.656884908 O 0.119211571 0.263940575 1.296125970 O 0.525042877 1.155681299 0.813596170 O 0.392447198 0.981316607 0.452839557 H 0.590365278 0.526838411 1.252363123 H 0.502175897 0.659195476 0.944340899 H 0.703323386 0.377414880 0.955404891 H 0.944950301 0.718073206 0.409064706 H 0.009392802 0.585636895 0.101145625 H 0.832130059 0.867969753 0.111822160 H 0.432999802 1.149200487 1.277261186 H 0.521013002 0.037009965 1.585065575 H 0.320036697 1.000101673 1.574561757 H 0.078502928 0.095817531 0.434275858 H 1.013923232 1.207983459 0.742136737 H 0.191325412 0.245468634 0.731592148 Ekin = 0.00591098 Ryd T = 23.3 K Etot = -393.59670708 second order charge density extrapolation NEW K-POINTS 0.2442757 0.2008338 0.1482291 0.5000000 0.2442762 0.2008329 -0.1482287 0.5000000 0.2442758 -0.2008330 0.1482279 0.5000000 0.2442763 -0.2008339 -0.1482300 0.5000000 extrapolated charge 96.23690, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1139.53 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1141.20 secs total energy = -393.59994196 ryd estimated scf accuracy < 0.00197727 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.06E-06, avg # of iterations = 3.5 total cpu time spent up to now is 1143.67 secs total energy = -393.60250928 ryd estimated scf accuracy < 0.00616622 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.06E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1145.32 secs total energy = -393.60285218 ryd estimated scf accuracy < 0.00078839 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.21E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1146.55 secs total energy = -393.60276383 ryd estimated scf accuracy < 0.00035727 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.72E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1148.03 secs total energy = -393.60278150 ryd estimated scf accuracy < 0.00006605 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.88E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1149.46 secs total energy = -393.60277872 ryd estimated scf accuracy < 0.00001877 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1151.30 secs total energy = -393.60278265 ryd estimated scf accuracy < 0.00000057 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.93E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1153.80 secs total energy = -393.60278279 ryd estimated scf accuracy < 0.00000085 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.93E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1155.37 secs total energy = -393.60278276 ryd estimated scf accuracy < 0.00000025 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.55E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1156.99 secs total energy = -393.60278280 ryd estimated scf accuracy < 0.00000003 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.02E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1158.43 secs total energy = -393.60278279 ryd estimated scf accuracy < 0.00000002 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.59E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1159.65 secs total energy = -393.60278279 ryd estimated scf accuracy < 0.00000002 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.69E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1161.03 secs total energy = -393.60278279 ryd estimated scf accuracy < 3.2E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.38E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1162.89 secs total energy = -393.60278279 ryd estimated scf accuracy < 4.4E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.54E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1164.59 secs total energy = -393.60278279 ryd estimated scf accuracy < 6.6E-11 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.83E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1166.61 secs total energy = -393.60278279 ryd estimated scf accuracy < 4.9E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.08E-14, avg # of iterations = 3.2 total cpu time spent up to now is 1168.24 secs End of self-consistent calculation ! total energy = -393.60278279 ryd estimated scf accuracy < 2.2E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00044793 0.00348739 0.00021851 atom 2 type 1 force = -0.00206785 -0.00126989 0.00077354 atom 3 type 1 force = -0.00169028 0.00159451 -0.00155114 atom 4 type 1 force = 0.00166932 -0.00073921 0.00052006 atom 5 type 3 force = 0.00315852 -0.00103755 -0.00261387 atom 6 type 3 force = -0.00284896 0.00133300 -0.00274244 atom 7 type 3 force = -0.00332977 -0.00025581 0.00194171 atom 8 type 3 force = 0.00218587 0.00055261 0.00127080 atom 9 type 4 force = -0.00240054 0.00032834 0.00194235 atom 10 type 4 force = 0.00061483 -0.00126113 -0.00061874 atom 11 type 4 force = 0.00252697 -0.00047534 0.00231286 atom 12 type 4 force = -0.00052252 0.00183643 -0.00115337 atom 13 type 4 force = 0.00268491 0.00042369 -0.00239840 atom 14 type 4 force = -0.00073699 -0.00174469 0.00137561 atom 15 type 4 force = -0.00175705 -0.00010059 -0.00106568 atom 16 type 4 force = 0.00060560 0.00165870 0.00089911 atom 17 type 2 force = 0.00040969 0.00053281 0.00024246 atom 18 type 2 force = 0.00107634 -0.00064375 0.00128491 atom 19 type 2 force = 0.00029355 0.00041607 0.00009407 atom 20 type 2 force = -0.00066643 -0.00053901 -0.00039922 atom 21 type 2 force = -0.00008830 0.00002034 0.00048510 atom 22 type 2 force = 0.00007057 -0.00277707 0.00130069 atom 23 type 2 force = -0.00087172 0.00077823 0.00067708 atom 24 type 2 force = 0.00037904 0.00032565 -0.00020650 atom 25 type 2 force = 0.00000894 0.00078225 -0.00035745 atom 26 type 2 force = 0.00064267 -0.00063165 0.00002886 atom 27 type 2 force = 0.00053613 0.00026834 -0.00084301 atom 28 type 2 force = -0.00033046 -0.00286267 -0.00141789 Total force = 0.013135 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.70 0.00000953 -0.00000035 0.00000056 1.40 -0.05 0.08 -0.00000035 0.00001195 0.00000165 -0.05 1.76 0.24 0.00000056 0.00000165 0.00001313 0.08 0.24 1.93 Entering Dynamics; it = 34 time = 0.04792 pico-seconds new lattice vectors (alat unit) : 1.023554091 -0.000000430 0.000003338 -0.000000518 1.246516702 -0.000002633 0.000005486 -0.000003596 1.688273403 new unit-cell volume = 2023.9440 (a.u.)^3 new positions in cryst coord C 0.637126566 0.447147907 0.624563173 C 0.862851716 0.553063728 0.124526450 C 0.362719851 0.947278031 0.875305938 C 0.137139377 0.053056253 0.375520953 N 0.861333067 0.585755129 0.625607011 N 0.638603208 0.414331118 0.125627528 N 0.138525533 0.085808504 0.874392310 N 0.361405112 0.914453772 0.374442679 O 0.012996922 0.571657585 0.517658952 O 0.883571485 0.711667804 0.731377912 O 0.486976059 0.428382619 0.017632329 O 0.616455290 0.288390182 0.231424349 O 0.986884886 0.071645720 0.982373977 O 0.116366147 0.211827116 0.768616886 O 0.512962648 0.928396894 0.482374539 O 0.383586973 0.788592345 0.268608859 H 0.576968729 0.423361801 0.742600395 H 0.490802788 0.529491815 0.560000536 H 0.687491155 0.303486496 0.566520042 H 0.923031993 0.576670464 0.242441950 H 0.009099616 0.470479096 0.060230652 H 0.813087684 0.696845593 0.066447549 H 0.422830201 0.923379075 0.757431411 H 0.509111289 0.029755663 0.939808603 H 0.312705889 0.803733862 0.933478398 H 0.076942689 0.076782305 0.257489727 H 0.990839192 0.970471840 0.439904978 H 0.186907979 0.196974487 0.433691679 new positions in cart coord (alat unit) C 0.652136699 0.557374814 1.054434342 C 0.883175801 0.689402356 0.210236118 C 0.371267699 1.180794584 1.477754451 C 0.140371603 0.066134096 0.633982354 N 0.881624114 0.730150931 1.056197011 N 0.653645401 0.516469932 0.212094655 N 0.141793129 0.106958530 1.476213518 N 0.369919262 1.139880398 0.632160415 O 0.013305597 0.712578860 0.873948378 O 0.904386852 0.887102794 1.234766952 O 0.498446213 0.533985817 0.029768689 O 0.630976454 0.359482081 0.390708872 O 1.010135415 0.089303629 1.658518964 O 0.119111153 0.264043224 1.297635276 O 0.525047182 1.157260280 0.814379373 O 0.392623081 0.982992399 0.453484396 H 0.590562558 0.527724637 1.253713307 H 0.502366000 0.660018166 0.945434256 H 0.703687335 0.378298653 0.956442215 H 0.944774204 0.718828096 0.409309859 H 0.009314036 0.586459831 0.101684599 H 0.832239229 0.868629082 0.112182509 H 0.432793259 1.151004533 1.278750286 H 0.521108084 0.037087332 1.586655490 H 0.320076098 1.001864191 1.575965680 H 0.078756377 0.095709466 0.434713112 H 1.014179420 1.209707349 0.742680626 H 0.191312704 0.245530348 0.732190231 Ekin = 0.00589178 Ryd T = 23.3 K Etot = -393.59689101 second order charge density extrapolation NEW K-POINTS 0.2442466 0.2005593 0.1480799 0.5000000 0.2442476 0.2005587 -0.1480806 0.5000000 0.2442464 -0.2005585 0.1480791 0.5000000 0.2442474 -0.2005591 -0.1480815 0.5000000 extrapolated charge 96.23818, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1173.72 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1175.39 secs total energy = -393.60015510 ryd estimated scf accuracy < 0.00190510 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 4.0 total cpu time spent up to now is 1177.96 secs total energy = -393.60269678 ryd estimated scf accuracy < 0.00613323 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1179.61 secs total energy = -393.60305802 ryd estimated scf accuracy < 0.00080523 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.39E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1180.84 secs total energy = -393.60294966 ryd estimated scf accuracy < 0.00043441 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.53E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1182.21 secs total energy = -393.60293296 ryd estimated scf accuracy < 0.00011583 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1184.04 secs total energy = -393.60295047 ryd estimated scf accuracy < 0.00000879 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.15E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1185.98 secs total energy = -393.60295341 ryd estimated scf accuracy < 0.00000119 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1187.74 secs total energy = -393.60295265 ryd estimated scf accuracy < 0.00000209 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 3.8 total cpu time spent up to now is 1189.69 secs total energy = -393.60295288 ryd estimated scf accuracy < 0.00000021 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.22E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1191.33 secs total energy = -393.60295289 ryd estimated scf accuracy < 0.00000006 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.01E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1193.13 secs total energy = -393.60295290 ryd estimated scf accuracy < 5.6E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.83E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1195.06 secs total energy = -393.60295290 ryd estimated scf accuracy < 3.0E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.14E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1196.60 secs total energy = -393.60295290 ryd estimated scf accuracy < 1.4E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.42E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1198.61 secs total energy = -393.60295290 ryd estimated scf accuracy < 9.9E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.03E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1200.52 secs total energy = -393.60295290 ryd estimated scf accuracy < 3.9E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.05E-13, avg # of iterations = 3.0 total cpu time spent up to now is 1202.27 secs total energy = -393.60295290 ryd estimated scf accuracy < 2.6E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.72E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1204.29 secs total energy = -393.60295290 ryd estimated scf accuracy < 1.7E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.81E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1206.03 secs End of self-consistent calculation ! total energy = -393.60295290 ryd estimated scf accuracy < 2.4E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00121293 0.00216952 0.00168951 atom 2 type 1 force = -0.00187736 -0.00271766 0.00138277 atom 3 type 1 force = -0.00088940 0.00301070 0.00026105 atom 4 type 1 force = 0.00119607 -0.00121724 -0.00143118 atom 5 type 3 force = 0.00317654 -0.00118413 -0.00280944 atom 6 type 3 force = -0.00316044 0.00166444 -0.00307076 atom 7 type 3 force = -0.00336950 -0.00067508 0.00220140 atom 8 type 3 force = 0.00242705 0.00134426 0.00207170 atom 9 type 4 force = -0.00249258 0.00036392 0.00204504 atom 10 type 4 force = 0.00055257 -0.00117839 -0.00046031 atom 11 type 4 force = 0.00271311 -0.00060174 0.00259096 atom 12 type 4 force = -0.00052340 0.00177154 -0.00111864 atom 13 type 4 force = 0.00286696 0.00054365 -0.00264058 atom 14 type 4 force = -0.00073772 -0.00171505 0.00135252 atom 15 type 4 force = -0.00177464 -0.00030219 -0.00125353 atom 16 type 4 force = 0.00051939 0.00144730 0.00060202 atom 17 type 2 force = 0.00078880 0.00074802 -0.00135176 atom 18 type 2 force = 0.00040771 -0.00023462 0.00089475 atom 19 type 2 force = -0.00009949 0.00113168 0.00056141 atom 20 type 2 force = -0.00055232 -0.00035725 0.00012994 atom 21 type 2 force = 0.00021173 -0.00014210 0.00014746 atom 22 type 2 force = -0.00039194 -0.00147338 0.00052533 atom 23 type 2 force = -0.00048415 0.00064292 -0.00029354 atom 24 type 2 force = -0.00068591 -0.00041511 -0.00114891 atom 25 type 2 force = -0.00021710 0.00048948 -0.00024357 atom 26 type 2 force = 0.00089577 -0.00065317 0.00125003 atom 27 type 2 force = 0.00028232 0.00015152 -0.00066758 atom 28 type 2 force = 0.00000503 -0.00261183 -0.00121610 Total force = 0.013795 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.52 0.00000883 -0.00000082 0.00000049 1.30 -0.12 0.07 -0.00000082 0.00001166 0.00000083 -0.12 1.72 0.12 0.00000049 0.00000083 0.00001060 0.07 0.12 1.56 Entering Dynamics; it = 35 time = 0.04937 pico-seconds new lattice vectors (alat unit) : 1.023685471 -0.000001893 0.000005217 -0.000002277 1.248231588 -0.000000908 0.000008573 -0.000001240 1.689973572 new unit-cell volume = 2029.0298 (a.u.)^3 new positions in cryst coord C 0.637199976 0.447249382 0.624625444 C 0.862747752 0.552939466 0.124573111 C 0.362679525 0.947393780 0.875315599 C 0.137188819 0.053014339 0.375482495 N 0.861403594 0.585733543 0.625569240 N 0.638540678 0.414358172 0.125590830 N 0.138436924 0.085793588 0.874427381 N 0.361462166 0.914480256 0.374472510 O 0.012929422 0.571665620 0.517692314 O 0.883756115 0.711381587 0.731294777 O 0.487033138 0.428372220 0.017665270 O 0.616360372 0.288636065 0.231307319 O 0.986935469 0.071653627 0.982345805 O 0.116245760 0.211611463 0.768744785 O 0.512897946 0.928387723 0.482346962 O 0.383724402 0.788877766 0.268696356 H 0.577065632 0.423434839 0.742490219 H 0.490914809 0.529439907 0.560159676 H 0.687449682 0.303818046 0.566643378 H 0.922716435 0.576507300 0.242493711 H 0.009223130 0.470411360 0.060274290 H 0.812902072 0.696319872 0.066582989 H 0.422652660 0.923575744 0.757353160 H 0.509049113 0.029723409 0.939753763 H 0.312533129 0.804035596 0.933366317 H 0.077142748 0.076665984 0.257667596 H 0.990957884 0.970523641 0.439731661 H 0.186914494 0.196542242 0.433543762 new positions in cart coord (alat unit) C 0.652296694 0.558268827 1.055603411 C 0.883182148 0.690194720 0.210529265 C 0.371275108 1.182565071 1.479261262 C 0.140441299 0.066173448 0.634556161 N 0.881810373 0.731128704 1.057199446 N 0.653664948 0.517213595 0.212248138 N 0.141723169 0.107088920 1.477759809 N 0.370024695 1.141481994 0.632849701 O 0.013238798 0.713570418 0.874885878 O 0.904692944 0.887966388 1.235872812 O 0.498567924 0.534706793 0.029855991 O 0.630960484 0.360283201 0.390906209 O 1.010319759 0.089437235 1.660143533 O 0.119005205 0.264138939 1.299158785 O 0.525048196 1.158841313 0.815155451 O 0.392813602 0.984701087 0.454091027 H 0.590739105 0.528542729 1.254791474 H 0.502545954 0.660861992 0.946657128 H 0.703736417 0.379233279 0.957615645 H 0.944572174 0.719612576 0.409812253 H 0.009441030 0.587182227 0.101861579 H 0.832155025 0.869166838 0.112527101 H 0.432667777 1.152834679 1.279908192 H 0.521114170 0.037099570 1.588161652 H 0.319941794 1.003620880 1.577365309 H 0.078971945 0.095696438 0.435451761 H 1.014430748 1.211435844 0.743139175 H 0.191344922 0.245329343 0.732678297 Ekin = 0.00595167 Ryd T = 23.2 K Etot = -393.59700123 second order charge density extrapolation NEW K-POINTS 0.2442153 0.2002839 0.1479302 0.5000000 0.2442168 0.2002837 -0.1479324 0.5000000 0.2442145 -0.2002828 0.1479299 0.5000000 0.2442160 -0.2002830 -0.1479327 0.5000000 extrapolated charge 96.23964, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1211.51 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1213.18 secs total energy = -393.60026172 ryd estimated scf accuracy < 0.00196709 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.05E-06, avg # of iterations = 3.5 total cpu time spent up to now is 1215.64 secs total energy = -393.60285873 ryd estimated scf accuracy < 0.00628328 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.05E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1217.30 secs total energy = -393.60323443 ryd estimated scf accuracy < 0.00081647 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1218.52 secs total energy = -393.60312120 ryd estimated scf accuracy < 0.00044125 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.60E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1219.89 secs total energy = -393.60310618 ryd estimated scf accuracy < 0.00011178 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1221.75 secs total energy = -393.60312585 ryd estimated scf accuracy < 0.00000673 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.01E-09, avg # of iterations = 2.5 total cpu time spent up to now is 1223.60 secs total energy = -393.60312784 ryd estimated scf accuracy < 0.00000098 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1225.28 secs total energy = -393.60312734 ryd estimated scf accuracy < 0.00000130 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 3.8 total cpu time spent up to now is 1227.22 secs total energy = -393.60312754 ryd estimated scf accuracy < 0.00000015 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 3.8 total cpu time spent up to now is 1228.99 secs total energy = -393.60312755 ryd estimated scf accuracy < 0.00000004 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.01E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1230.80 secs total energy = -393.60312756 ryd estimated scf accuracy < 8.1E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.41E-12, avg # of iterations = 3.2 total cpu time spent up to now is 1232.55 secs total energy = -393.60312756 ryd estimated scf accuracy < 3.3E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.40E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1234.20 secs total energy = -393.60312756 ryd estimated scf accuracy < 8.6E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.95E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1236.25 secs total energy = -393.60312756 ryd estimated scf accuracy < 8.0E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.31E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1238.26 secs total energy = -393.60312756 ryd estimated scf accuracy < 4.1E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.32E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1240.03 secs total energy = -393.60312756 ryd estimated scf accuracy < 1.8E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.90E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1242.18 secs total energy = -393.60312756 ryd estimated scf accuracy < 1.2E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.30E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1244.02 secs End of self-consistent calculation ! total energy = -393.60312756 ryd estimated scf accuracy < 7.0E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00151230 0.00254438 0.00134985 atom 2 type 1 force = -0.00042316 -0.00464122 0.00186700 atom 3 type 1 force = -0.00092573 0.00301355 -0.00168440 atom 4 type 1 force = 0.00180026 -0.00296258 -0.00112748 atom 5 type 3 force = 0.00290958 -0.00147327 -0.00219817 atom 6 type 3 force = -0.00289584 0.00162884 -0.00289138 atom 7 type 3 force = -0.00287940 -0.00086015 0.00220618 atom 8 type 3 force = 0.00224069 0.00175729 0.00189286 atom 9 type 4 force = -0.00234574 0.00040331 0.00178419 atom 10 type 4 force = 0.00045635 -0.00126403 -0.00060004 atom 11 type 4 force = 0.00256060 -0.00062037 0.00245602 atom 12 type 4 force = -0.00061859 0.00169280 -0.00104958 atom 13 type 4 force = 0.00265645 0.00057504 -0.00252656 atom 14 type 4 force = -0.00074738 -0.00174175 0.00130838 atom 15 type 4 force = -0.00178370 -0.00038360 -0.00125910 atom 16 type 4 force = 0.00046284 0.00150502 0.00069068 atom 17 type 2 force = 0.00075738 0.00079794 -0.00078542 atom 18 type 2 force = 0.00006559 -0.00001327 0.00068166 atom 19 type 2 force = 0.00013928 0.00077412 0.00032824 atom 20 type 2 force = -0.00063712 -0.00045393 -0.00078719 atom 21 type 2 force = -0.00095647 0.00068605 0.00113974 atom 22 type 2 force = -0.00059520 -0.00014090 -0.00012457 atom 23 type 2 force = -0.00085452 0.00083188 0.00152550 atom 24 type 2 force = -0.00056609 -0.00038632 -0.00113796 atom 25 type 2 force = -0.00013952 0.00043317 -0.00022995 atom 26 type 2 force = 0.00052921 -0.00045368 -0.00007090 atom 27 type 2 force = -0.00016428 -0.00005870 -0.00034670 atom 28 type 2 force = 0.00044219 -0.00118960 -0.00041088 Total force = 0.013897 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.48 0.00000785 0.00000007 0.00000166 1.16 0.01 0.24 0.00000007 0.00001278 -0.00000022 0.01 1.88 -0.03 0.00000166 -0.00000022 0.00000949 0.24 -0.03 1.40 Entering Dynamics; it = 36 time = 0.05082 pico-seconds new lattice vectors (alat unit) : 1.023825628 -0.000001776 0.000008335 -0.000002137 1.249958407 -0.000001292 0.000013699 -0.000001764 1.691680178 new unit-cell volume = 2034.1671 (a.u.)^3 new positions in cryst coord C 0.637294264 0.447377296 0.624674977 C 0.862731482 0.552773820 0.124622147 C 0.362640490 0.947496222 0.875270854 C 0.137245754 0.052937113 0.375461784 N 0.861496023 0.585695038 0.625527585 N 0.638458968 0.414395651 0.125541657 N 0.138334131 0.085768300 0.874475008 N 0.361531178 0.914524844 0.374507541 O 0.012845613 0.571677360 0.517730454 O 0.883899772 0.711090607 0.731186952 O 0.487105843 0.428357866 0.017707210 O 0.616239965 0.288886053 0.231190431 O 0.987001570 0.071665332 0.982307906 O 0.116118786 0.211383959 0.768873026 O 0.512822479 0.928374516 0.482315057 O 0.383844233 0.789167732 0.268798538 H 0.577261450 0.423604469 0.742373232 H 0.490942277 0.529438134 0.560364752 H 0.687541083 0.304205244 0.566764099 H 0.922544494 0.576407557 0.242356571 H 0.009157353 0.470450013 0.060317807 H 0.812595157 0.696286616 0.066536614 H 0.422540615 0.923662149 0.757486015 H 0.508945961 0.029665227 0.939626195 H 0.312396818 0.804377536 0.933231013 H 0.077350864 0.076519488 0.257635523 H 0.990850979 0.970490806 0.439610043 H 0.187155835 0.196051975 0.433421723 new positions in cart coord (alat unit) C 0.652485801 0.559200778 1.056755010 C 0.883287128 0.690942531 0.210827293 C 0.371290592 1.184328679 1.480680153 C 0.140520750 0.066168283 0.635162333 N 0.882029025 0.732091803 1.058199040 N 0.653671489 0.517975972 0.212381120 N 0.141641825 0.107205019 1.479333079 N 0.370148062 1.143116714 0.633548816 O 0.013157538 0.714571986 0.875833714 O 0.904967736 0.888830822 1.236940923 O 0.498710773 0.535428619 0.029958443 O 0.630924819 0.361094048 0.391105032 O 1.010530805 0.089575198 1.661758948 O 0.118895469 0.264219594 1.300687951 O 0.525045419 1.160427769 0.815925897 O 0.392991559 0.986425685 0.454723339 H 0.591024330 0.529485632 1.255862346 H 0.502645830 0.661773786 0.947961351 H 0.703929295 0.380241681 0.958788930 H 0.944526785 0.720483406 0.409996753 H 0.009375354 0.588042827 0.102037907 H 0.831955171 0.870327748 0.112564544 H 0.432616313 1.154537181 1.281426406 H 0.521084727 0.037077738 1.589551213 H 0.319850934 1.005436262 1.578729971 H 0.079197163 0.095645586 0.435837453 H 1.014462574 1.213070605 0.743686601 H 0.191620458 0.245055718 0.733212243 Ekin = 0.00605397 Ryd T = 23.2 K Etot = -393.59707359 second order charge density extrapolation NEW K-POINTS 0.2441813 0.2000072 0.1477803 0.5000000 0.2441838 0.2000069 -0.1477838 0.5000000 0.2441807 -0.2000061 0.1477799 0.5000000 0.2441831 -0.2000064 -0.1477843 0.5000000 extrapolated charge 96.24137, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1249.48 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1251.14 secs total energy = -393.60036984 ryd estimated scf accuracy < 0.00201289 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.10E-06, avg # of iterations = 4.0 total cpu time spent up to now is 1253.72 secs total energy = -393.60302337 ryd estimated scf accuracy < 0.00637518 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.10E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1255.37 secs total energy = -393.60337853 ryd estimated scf accuracy < 0.00082829 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.63E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1256.60 secs total energy = -393.60327305 ryd estimated scf accuracy < 0.00039343 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1258.10 secs total energy = -393.60329247 ryd estimated scf accuracy < 0.00006635 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.91E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1259.58 secs total energy = -393.60329187 ryd estimated scf accuracy < 0.00001488 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1261.46 secs total energy = -393.60329575 ryd estimated scf accuracy < 0.00000038 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.98E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1264.03 secs total energy = -393.60329576 ryd estimated scf accuracy < 0.00000093 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.98E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1265.82 secs total energy = -393.60329572 ryd estimated scf accuracy < 0.00000025 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.62E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1267.47 secs total energy = -393.60329576 ryd estimated scf accuracy < 0.00000002 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.79E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1269.11 secs total energy = -393.60329576 ryd estimated scf accuracy < 0.00000001 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.47E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1270.57 secs total energy = -393.60329576 ryd estimated scf accuracy < 9.1E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.44E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1271.79 secs total energy = -393.60329575 ryd estimated scf accuracy < 3.6E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.75E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1273.60 secs total energy = -393.60329576 ryd estimated scf accuracy < 7.2E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.47E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1275.82 secs total energy = -393.60329576 ryd estimated scf accuracy < 1.1E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.47E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1277.51 secs End of self-consistent calculation ! total energy = -393.60329576 ryd estimated scf accuracy < 5.1E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00171308 0.00303707 0.00092567 atom 2 type 1 force = -0.00200328 -0.00169501 -0.00085219 atom 3 type 1 force = -0.00173357 0.00328123 -0.00121347 atom 4 type 1 force = 0.00101910 -0.00471043 -0.00228505 atom 5 type 3 force = 0.00224332 -0.00164510 -0.00167216 atom 6 type 3 force = -0.00221527 0.00151592 -0.00215367 atom 7 type 3 force = -0.00201170 -0.00098947 0.00144541 atom 8 type 3 force = 0.00171985 0.00180648 0.00161739 atom 9 type 4 force = -0.00184881 0.00036958 0.00123712 atom 10 type 4 force = 0.00051032 -0.00110247 -0.00042100 atom 11 type 4 force = 0.00215391 -0.00056197 0.00197088 atom 12 type 4 force = -0.00065729 0.00177669 -0.00107011 atom 13 type 4 force = 0.00221141 0.00053299 -0.00203199 atom 14 type 4 force = -0.00076907 -0.00178799 0.00133283 atom 15 type 4 force = -0.00153803 -0.00036900 -0.00101808 atom 16 type 4 force = 0.00050305 0.00147761 0.00063374 atom 17 type 2 force = 0.00064068 0.00067857 -0.00006688 atom 18 type 2 force = -0.00000730 0.00005757 0.00049407 atom 19 type 2 force = 0.00019819 0.00032691 0.00006106 atom 20 type 2 force = -0.00036839 -0.00042564 0.00003568 atom 21 type 2 force = -0.00087809 0.00066743 0.00115145 atom 22 type 2 force = 0.00043789 -0.00312167 0.00154809 atom 23 type 2 force = -0.00073511 0.00084457 0.00082237 atom 24 type 2 force = -0.00022904 -0.00018224 -0.00087611 atom 25 type 2 force = -0.00014861 0.00015035 -0.00003423 atom 26 type 2 force = 0.00076707 -0.00048618 0.00096149 atom 27 type 2 force = 0.00049364 0.00044935 -0.00077834 atom 28 type 2 force = 0.00053205 0.00010484 0.00023603 Total force = 0.012909 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.43 0.00000718 0.00000105 0.00000127 1.06 0.16 0.19 0.00000105 0.00001106 0.00000240 0.16 1.63 0.35 0.00000127 0.00000240 0.00001095 0.19 0.35 1.61 Entering Dynamics; it = 37 time = 0.05227 pico-seconds new lattice vectors (alat unit) : 1.023973849 -0.000000809 0.000012406 -0.000000973 1.251695632 0.000000380 0.000020387 0.000000519 1.693394219 new unit-cell volume = 2039.3534 (a.u.)^3 new positions in cryst coord C 0.637403185 0.447532979 0.624709413 C 0.862634704 0.552714331 0.124594959 C 0.362560255 0.947617571 0.875238253 C 0.137273433 0.052826992 0.375421908 N 0.861597173 0.585634321 0.625482488 N 0.638363416 0.414448913 0.125486082 N 0.138220266 0.085722429 0.874523689 N 0.361603852 0.914587208 0.374548652 O 0.012747144 0.571693265 0.517769569 O 0.884089880 0.710800026 0.731104407 O 0.487193356 0.428339384 0.017755065 O 0.616113694 0.289145936 0.231072499 O 0.987082312 0.071681132 0.982263499 O 0.115986331 0.211147956 0.769005557 O 0.512736235 0.928357851 0.482281104 O 0.383981274 0.789464755 0.268894788 H 0.577529198 0.423834618 0.742364357 H 0.490935245 0.529476266 0.560595197 H 0.687814834 0.304552508 0.566808830 H 0.922388306 0.576257175 0.242375482 H 0.009012947 0.470540128 0.060433310 H 0.812643144 0.696065322 0.066619713 H 0.422332162 0.923859482 0.757620558 H 0.508867928 0.029614150 0.939436314 H 0.312081067 0.804614814 0.933194930 H 0.077506516 0.076441135 0.257761068 H 0.990943100 0.970558373 0.439528628 H 0.187210311 0.196079259 0.433442592 new positions in cart coord (alat unit) C 0.652696493 0.560174883 1.057887386 C 0.883317381 0.691829481 0.210999294 C 0.371269142 1.186128935 1.482128256 C 0.140572008 0.066123399 0.635739012 N 0.882265155 0.733035549 1.059199340 N 0.653669599 0.518763443 0.212505482 N 0.141551684 0.107298733 1.480915108 N 0.370279634 1.144784716 0.634263356 O 0.013062742 0.715586221 0.876788370 O 0.905299130 0.889704952 1.238059214 O 0.498873201 0.536150151 0.030072532 O 0.630888740 0.361922326 0.391304588 O 1.010766430 0.089722672 1.663371604 O 0.118782442 0.264293279 1.302231085 O 0.525037425 1.162021303 0.816698747 O 0.393191497 0.988169415 0.455349942 H 0.591389518 0.530511859 1.257122836 H 0.502715766 0.662743023 0.949314958 H 0.704315663 0.381206782 0.959839444 H 0.944505884 0.721297968 0.410448903 H 0.009229796 0.588973047 0.102337709 H 0.832126008 0.871261301 0.112823782 H 0.432471636 1.156390929 1.282955863 H 0.521086574 0.037067978 1.590842348 H 0.319581093 1.007133080 1.580271077 H 0.079369826 0.095681106 0.436492093 H 1.014707836 1.214843102 0.744307899 H 0.191707109 0.245431626 0.733991577 Ekin = 0.00616225 Ryd T = 23.2 K Etot = -393.59713351 second order charge density extrapolation NEW K-POINTS 0.2441452 0.1997292 0.1476295 0.5000000 0.2441488 0.1997293 -0.1476355 0.5000000 0.2441449 -0.1997289 0.1476296 0.5000000 0.2441485 -0.1997288 -0.1476354 0.5000000 extrapolated charge 96.24297, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1283.04 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1284.72 secs total energy = -393.60047354 ryd estimated scf accuracy < 0.00206400 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 3.2 total cpu time spent up to now is 1287.13 secs total energy = -393.60318096 ryd estimated scf accuracy < 0.00647297 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1288.79 secs total energy = -393.60352583 ryd estimated scf accuracy < 0.00083789 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.73E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1290.01 secs total energy = -393.60343786 ryd estimated scf accuracy < 0.00036130 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1291.51 secs total energy = -393.60346550 ryd estimated scf accuracy < 0.00006234 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.49E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1292.86 secs total energy = -393.60345449 ryd estimated scf accuracy < 0.00003200 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.33E-08, avg # of iterations = 2.5 total cpu time spent up to now is 1294.58 secs total energy = -393.60345916 ryd estimated scf accuracy < 0.00000165 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1296.81 secs total energy = -393.60346001 ryd estimated scf accuracy < 0.00000141 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1298.17 secs total energy = -393.60345997 ryd estimated scf accuracy < 0.00000039 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.04E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1299.72 secs total energy = -393.60346000 ryd estimated scf accuracy < 0.00000007 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.36E-11, avg # of iterations = 1.8 total cpu time spent up to now is 1301.05 secs total energy = -393.60345999 ryd estimated scf accuracy < 0.00000003 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.01E-11, avg # of iterations = 2.5 total cpu time spent up to now is 1302.49 secs total energy = -393.60345999 ryd estimated scf accuracy < 9.9E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1303.82 secs total energy = -393.60345999 ryd estimated scf accuracy < 4.3E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.45E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1305.64 secs total energy = -393.60345999 ryd estimated scf accuracy < 5.4E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.62E-13, avg # of iterations = 3.0 total cpu time spent up to now is 1307.23 secs total energy = -393.60345999 ryd estimated scf accuracy < 8.3E-11 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.63E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1309.48 secs total energy = -393.60345999 ryd estimated scf accuracy < 1.2E-10 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.63E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1311.18 secs total energy = -393.60345999 ryd estimated scf accuracy < 1.5E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.58E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1312.94 secs End of self-consistent calculation ! total energy = -393.60345999 ryd estimated scf accuracy < 3.3E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00192317 0.00252678 0.00119369 atom 2 type 1 force = -0.00197399 -0.00167445 0.00129291 atom 3 type 1 force = -0.00296066 0.00221488 -0.00019209 atom 4 type 1 force = 0.00229324 -0.00221309 -0.00031288 atom 5 type 3 force = 0.00160062 -0.00110832 -0.00061303 atom 6 type 3 force = -0.00141563 0.00156585 -0.00129716 atom 7 type 3 force = -0.00107060 -0.00080926 0.00061966 atom 8 type 3 force = 0.00125118 0.00188325 0.00106278 atom 9 type 4 force = -0.00116210 0.00029833 0.00053175 atom 10 type 4 force = 0.00044929 -0.00141027 -0.00071560 atom 11 type 4 force = 0.00137122 -0.00050972 0.00113498 atom 12 type 4 force = -0.00053365 0.00203917 -0.00122864 atom 13 type 4 force = 0.00149978 0.00042692 -0.00128461 atom 14 type 4 force = -0.00078261 -0.00185275 0.00129191 atom 15 type 4 force = -0.00123866 -0.00032886 -0.00064697 atom 16 type 4 force = 0.00043803 0.00166528 0.00072949 atom 17 type 2 force = 0.00078245 0.00056187 -0.00049541 atom 18 type 2 force = -0.00000491 0.00006236 0.00029969 atom 19 type 2 force = -0.00020196 0.00073805 0.00035432 atom 20 type 2 force = -0.00077210 -0.00057668 -0.00146672 atom 21 type 2 force = -0.00037701 0.00032500 0.00079856 atom 22 type 2 force = 0.00020849 -0.00297235 0.00143174 atom 23 type 2 force = -0.00057410 0.00061398 0.00003798 atom 24 type 2 force = 0.00013781 0.00006507 -0.00041602 atom 25 type 2 force = 0.00039712 0.00115660 -0.00064104 atom 26 type 2 force = 0.00058143 -0.00048666 0.00034461 atom 27 type 2 force = 0.00024522 0.00029226 -0.00066386 atom 28 type 2 force = -0.00011107 -0.00249324 -0.00115004 Total force = 0.010966 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.26 0.00000829 0.00000029 0.00000097 1.22 0.04 0.14 0.00000029 0.00000661 0.00000142 0.04 0.97 0.21 0.00000097 0.00000142 0.00001077 0.14 0.21 1.58 Entering Dynamics; it = 38 time = 0.05372 pico-seconds new lattice vectors (alat unit) : 1.024131423 0.000000418 0.000017211 0.000000503 1.253439259 0.000003039 0.000028285 0.000004151 1.695115573 new unit-cell volume = 2044.5847 (a.u.)^3 new positions in cryst coord C 0.637547775 0.447683645 0.624763221 C 0.862559692 0.552662961 0.124626789 C 0.362409882 0.947705260 0.875233676 C 0.137380513 0.052748475 0.375415331 N 0.861720983 0.585566078 0.625455367 N 0.638270682 0.414532468 0.125435760 N 0.138105048 0.085652435 0.874562425 N 0.361674561 0.914673724 0.374584232 O 0.012634984 0.571716269 0.517799197 O 0.884216173 0.710506784 0.730987946 O 0.487291145 0.428309987 0.017802851 O 0.616020167 0.289421245 0.230947466 O 0.987174392 0.071702237 0.982216725 O 0.115848312 0.210897756 0.769136546 O 0.512637974 0.928337037 0.482251029 O 0.384089832 0.789774011 0.268997876 H 0.577855399 0.424020529 0.742236101 H 0.490928420 0.529545760 0.560838769 H 0.687709132 0.304848086 0.566915973 H 0.922271920 0.576188741 0.242234436 H 0.008876373 0.470636559 0.060614287 H 0.812679293 0.695603463 0.066783873 H 0.422050707 0.924102023 0.757622745 H 0.508970958 0.029655901 0.939267070 H 0.312174603 0.804827812 0.933106720 H 0.077739997 0.076280127 0.257838577 H 0.991021409 0.970635852 0.439395459 H 0.187192847 0.195916120 0.433385129 new positions in cart coord (alat unit) C 0.652950607 0.561147116 1.059058199 C 0.883378288 0.692730331 0.211273336 C 0.371180581 1.187894763 1.483631353 C 0.140706346 0.066118625 0.636374898 N 0.882533522 0.733974468 1.060235745 N 0.653676819 0.519592057 0.212640355 N 0.141462500 0.107363813 1.482487024 N 0.370413338 1.146489661 0.634972569 O 0.012954818 0.716613772 0.877731438 O 0.905574602 0.890580501 1.239126429 O 0.499050893 0.536860831 0.030187579 O 0.630892289 0.362773167 0.391494129 O 1.011024134 0.089878889 1.664988076 O 0.118665758 0.264350768 1.303777973 O 0.525022766 1.163616304 0.817482875 O 0.393366472 0.989935028 0.455991499 H 0.591821080 0.531487300 1.258187207 H 0.502791352 0.663755978 0.950696591 H 0.704320721 0.382111199 0.961000858 H 0.944534796 0.722218979 0.410632990 H 0.009092524 0.589914595 0.102749805 H 0.832292640 0.871897306 0.113222484 H 0.432257286 1.158309077 1.284268187 H 0.521279734 0.037175982 1.592175089 H 0.319734618 1.008806781 1.581731552 H 0.079623305 0.095613609 0.437067758 H 1.014949083 1.216635321 0.744846092 H 0.191722433 0.245570834 0.734641699 Ekin = 0.00625216 Ryd T = 23.2 K Etot = -393.59720783 second order charge density extrapolation NEW K-POINTS 0.2441067 0.1994508 0.1474780 0.5000000 0.2441117 0.1994515 -0.1474871 0.5000000 0.2441069 -0.1994517 0.1474790 0.5000000 0.2441119 -0.1994510 -0.1474862 0.5000000 extrapolated charge 96.24420, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1318.45 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1320.13 secs total energy = -393.60061296 ryd estimated scf accuracy < 0.00207164 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.16E-06, avg # of iterations = 4.0 total cpu time spent up to now is 1322.73 secs total energy = -393.60334102 ryd estimated scf accuracy < 0.00666246 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.16E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1324.41 secs total energy = -393.60377715 ryd estimated scf accuracy < 0.00086111 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.97E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1325.65 secs total energy = -393.60367266 ryd estimated scf accuracy < 0.00054247 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.65E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1326.90 secs total energy = -393.60356933 ryd estimated scf accuracy < 0.00023866 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1328.86 secs total energy = -393.60363018 ryd estimated scf accuracy < 0.00000446 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.65E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1330.65 secs total energy = -393.60363037 ryd estimated scf accuracy < 0.00000517 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.65E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1331.90 secs total energy = -393.60362933 ryd estimated scf accuracy < 0.00000253 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.63E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1333.57 secs total energy = -393.60362962 ryd estimated scf accuracy < 0.00000019 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.93E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1335.49 secs total energy = -393.60362965 ryd estimated scf accuracy < 0.00000005 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.18E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1337.62 secs total energy = -393.60362966 ryd estimated scf accuracy < 0.00000003 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.80E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1339.17 secs total energy = -393.60362966 ryd estimated scf accuracy < 7.7E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.00E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1340.93 secs total energy = -393.60362966 ryd estimated scf accuracy < 3.1E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.19E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1342.89 secs total energy = -393.60362966 ryd estimated scf accuracy < 9.8E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.02E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1344.78 secs total energy = -393.60362966 ryd estimated scf accuracy < 5.2E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.39E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1346.50 secs total energy = -393.60362966 ryd estimated scf accuracy < 6.2E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.50E-14, avg # of iterations = 3.0 total cpu time spent up to now is 1348.36 secs End of self-consistent calculation ! total energy = -393.60362966 ryd estimated scf accuracy < 6.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00175691 0.00264134 0.00028452 atom 2 type 1 force = -0.00227350 -0.00317783 0.00190181 atom 3 type 1 force = -0.00184175 0.00276514 -0.00086992 atom 4 type 1 force = 0.00248803 -0.00161600 -0.00039424 atom 5 type 3 force = 0.00079119 -0.00123815 -0.00031676 atom 6 type 3 force = -0.00050803 0.00140305 -0.00022647 atom 7 type 3 force = -0.00028775 -0.00074585 0.00011784 atom 8 type 3 force = 0.00090563 0.00184246 0.00077628 atom 9 type 4 force = -0.00043631 0.00022493 -0.00010404 atom 10 type 4 force = 0.00057922 -0.00123601 -0.00040243 atom 11 type 4 force = 0.00069333 -0.00030411 0.00030846 atom 12 type 4 force = -0.00051449 0.00221115 -0.00126579 atom 13 type 4 force = 0.00066697 0.00029782 -0.00044271 atom 14 type 4 force = -0.00068702 -0.00198981 0.00121666 atom 15 type 4 force = -0.00083726 -0.00027486 -0.00027337 atom 16 type 4 force = 0.00039657 0.00183400 0.00074642 atom 17 type 2 force = 0.00051407 0.00040239 0.00052443 atom 18 type 2 force = 0.00024070 -0.00001085 0.00031713 atom 19 type 2 force = -0.00007913 0.00079720 0.00026042 atom 20 type 2 force = -0.00072040 -0.00055430 -0.00082899 atom 21 type 2 force = 0.00017001 -0.00008357 0.00035317 atom 22 type 2 force = -0.00033710 -0.00121604 0.00045244 atom 23 type 2 force = -0.00075809 0.00055617 0.00078273 atom 24 type 2 force = -0.00065456 -0.00037605 -0.00080775 atom 25 type 2 force = 0.00024139 0.00123267 -0.00060196 atom 26 type 2 force = 0.00056012 -0.00042715 0.00042044 atom 27 type 2 force = 0.00007054 0.00012447 -0.00049251 atom 28 type 2 force = -0.00013929 -0.00308222 -0.00143582 Total force = 0.010163 Total SCF correction = 0.000007 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.43 0.00000933 -0.00000055 -0.00000012 1.37 -0.08 -0.02 -0.00000055 0.00000640 0.00000028 -0.08 0.94 0.04 -0.00000012 0.00000028 0.00001350 -0.02 0.04 1.99 Entering Dynamics; it = 39 time = 0.05518 pico-seconds new lattice vectors (alat unit) : 1.024299523 -0.000000397 0.000016633 -0.000000477 1.255189149 0.000005886 0.000027335 0.000008040 1.696846098 new unit-cell volume = 2049.8657 (a.u.)^3 new positions in cryst coord C 0.637696667 0.447862964 0.624775919 C 0.862484810 0.552576785 0.124664670 C 0.362304975 0.947835000 0.875202725 C 0.137520147 0.052676642 0.375401986 N 0.861802769 0.585462396 0.625436260 N 0.638220387 0.414645664 0.125424089 N 0.138056405 0.085550622 0.874572589 N 0.361738975 0.914779217 0.374616942 O 0.012547539 0.571751664 0.517783930 O 0.884407962 0.710214063 0.730919830 O 0.487403717 0.428271506 0.017830346 O 0.615932040 0.289712076 0.230822379 O 0.987274576 0.071737743 0.982178847 O 0.115725245 0.210624070 0.769261704 O 0.512530991 0.928309360 0.482231269 O 0.384183152 0.790098452 0.269097379 H 0.578003513 0.424114436 0.742341118 H 0.491145200 0.529535154 0.561003683 H 0.687664838 0.305226233 0.567006077 H 0.922043283 0.576045466 0.242082264 H 0.008978801 0.470592104 0.060724739 H 0.812478288 0.695069547 0.066927735 H 0.421786543 0.924255378 0.757793128 H 0.508828551 0.029589045 0.939167480 H 0.312249570 0.805150311 0.932990877 H 0.078019250 0.076109018 0.257965401 H 0.991059962 0.970692089 0.439223763 H 0.187170136 0.195506956 0.433243955 new positions in cart coord (alat unit) C 0.653209257 0.562157503 1.060161824 C 0.883445924 0.693589044 0.211554357 C 0.371132285 1.189719101 1.485095934 C 0.140872057 0.066122113 0.637001992 N 0.882760982 0.734870734 1.061286858 N 0.653732069 0.520459493 0.212838432 N 0.141434976 0.107389190 1.484017885 N 0.370538863 1.148223816 0.635678697 O 0.012866319 0.717660643 0.878603216 O 0.905918295 0.891458511 1.240277352 O 0.499247678 0.537561697 0.030265981 O 0.630905067 0.363645066 0.391682004 O 1.011291692 0.090051941 1.666623187 O 0.118558241 0.264379186 1.305321886 O 0.524997989 1.165207510 0.818286236 O 0.393525599 0.991725015 0.456627879 H 0.592068813 0.532349577 1.259650740 H 0.503094877 0.664671096 0.951948197 H 0.704390120 0.383120942 0.962135284 H 0.944454838 0.723047599 0.410795072 H 0.009198417 0.590682588 0.103043455 H 0.832222621 0.872443970 0.113583671 H 0.432056029 1.160121247 1.285870768 H 0.521218501 0.037147197 1.593631312 H 0.319862205 1.010623312 1.583151862 H 0.079922096 0.095533257 0.437729330 H 1.015153789 1.218405315 0.745317328 H 0.191730031 0.245401619 0.735152579 Ekin = 0.00636641 Ryd T = 23.2 K Etot = -393.59726325 second order charge density extrapolation NEW K-POINTS 0.2440669 0.1991726 0.1473273 0.5000000 0.2440717 0.1991740 -0.1473370 0.5000000 0.2440668 -0.1991738 0.1473292 0.5000000 0.2440715 -0.1991724 -0.1473351 0.5000000 extrapolated charge 96.24598, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1354.66 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1356.38 secs total energy = -393.60071792 ryd estimated scf accuracy < 0.00211864 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.21E-06, avg # of iterations = 3.8 total cpu time spent up to now is 1359.10 secs total energy = -393.60350354 ryd estimated scf accuracy < 0.00678599 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.21E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1360.81 secs total energy = -393.60393266 ryd estimated scf accuracy < 0.00087689 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.13E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1362.04 secs total energy = -393.60381162 ryd estimated scf accuracy < 0.00051753 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.39E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1363.29 secs total energy = -393.60374529 ryd estimated scf accuracy < 0.00017764 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.85E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1365.26 secs total energy = -393.60379919 ryd estimated scf accuracy < 0.00000475 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1366.84 secs total energy = -393.60379882 ryd estimated scf accuracy < 0.00000439 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.57E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1368.08 secs total energy = -393.60379828 ryd estimated scf accuracy < 0.00000225 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.35E-09, avg # of iterations = 2.5 total cpu time spent up to now is 1369.55 secs total energy = -393.60379823 ryd estimated scf accuracy < 0.00000070 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.28E-10, avg # of iterations = 2.2 total cpu time spent up to now is 1371.04 secs total energy = -393.60379825 ryd estimated scf accuracy < 0.00000012 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1372.89 secs total energy = -393.60379827 ryd estimated scf accuracy < 0.00000004 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.78E-11, avg # of iterations = 3.8 total cpu time spent up to now is 1374.63 secs total energy = -393.60379827 ryd estimated scf accuracy < 6.4E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.68E-12, avg # of iterations = 3.2 total cpu time spent up to now is 1376.49 secs total energy = -393.60379827 ryd estimated scf accuracy < 3.5E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.67E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1378.39 secs total energy = -393.60379827 ryd estimated scf accuracy < 1.5E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.54E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1380.12 secs total energy = -393.60379827 ryd estimated scf accuracy < 4.3E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.50E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1382.01 secs total energy = -393.60379827 ryd estimated scf accuracy < 5.3E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.55E-14, avg # of iterations = 3.0 total cpu time spent up to now is 1383.98 secs total energy = -393.60379827 ryd estimated scf accuracy < 2.0E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.12E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1385.77 secs End of self-consistent calculation ! total energy = -393.60379827 ryd estimated scf accuracy < 6.1E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00136848 0.00186791 0.00319926 atom 2 type 1 force = -0.00162124 -0.00527946 0.00113917 atom 3 type 1 force = -0.00213692 0.00280392 -0.00021743 atom 4 type 1 force = 0.00207767 -0.00296437 -0.00076061 atom 5 type 3 force = 0.00130420 -0.00036339 -0.00009032 atom 6 type 3 force = -0.00027746 0.00091362 -0.00026272 atom 7 type 3 force = -0.00044555 -0.00038357 0.00026589 atom 8 type 3 force = 0.00071393 0.00156754 0.00054608 atom 9 type 4 force = -0.00063204 0.00015099 0.00025846 atom 10 type 4 force = 0.00043613 -0.00193724 -0.00099935 atom 11 type 4 force = 0.00054900 -0.00006021 0.00016351 atom 12 type 4 force = -0.00052541 0.00226166 -0.00098500 atom 13 type 4 force = 0.00054315 0.00006537 -0.00024140 atom 14 type 4 force = -0.00053647 -0.00211599 0.00095712 atom 15 type 4 force = -0.00053350 -0.00018312 -0.00002229 atom 16 type 4 force = 0.00039888 0.00203212 0.00078602 atom 17 type 2 force = 0.00117037 0.00079676 -0.00173011 atom 18 type 2 force = -0.00048716 0.00054264 -0.00012473 atom 19 type 2 force = 0.00014510 0.00043223 0.00005018 atom 20 type 2 force = -0.00038772 -0.00034716 0.00018617 atom 21 type 2 force = -0.00070517 0.00048757 0.00087503 atom 22 type 2 force = -0.00051723 0.00039576 -0.00040565 atom 23 type 2 force = -0.00033673 0.00043984 -0.00031927 atom 24 type 2 force = -0.00035155 -0.00008005 -0.00066167 atom 25 type 2 force = -0.00002222 0.00090469 -0.00038672 atom 26 type 2 force = 0.00038214 -0.00026762 -0.00014060 atom 27 type 2 force = 0.00011780 0.00006862 -0.00041330 atom 28 type 2 force = 0.00030954 -0.00174906 -0.00066571 Total force = 0.010843 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.59 0.00000966 -0.00000019 0.00000195 1.42 -0.03 0.29 -0.00000019 0.00000883 -0.00000065 -0.03 1.30 -0.10 0.00000195 -0.00000065 0.00001384 0.29 -0.10 2.04 Entering Dynamics; it = 40 time = 0.05663 pico-seconds new lattice vectors (alat unit) : 1.024478534 -0.000000582 0.000018116 -0.000000700 1.256947605 0.000003847 0.000029772 0.000005255 1.698585999 new unit-cell volume = 2055.2014 (a.u.)^3 new positions in cryst coord C 0.637765651 0.447936643 0.624876665 C 0.862434593 0.552439457 0.124685437 C 0.362169308 0.947977169 0.875195451 C 0.137622703 0.052556081 0.375379016 N 0.861919822 0.585440444 0.625432043 N 0.638175337 0.414760450 0.125398487 N 0.137973392 0.085500144 0.874602137 N 0.361806328 0.914896413 0.374647177 O 0.012473738 0.571764150 0.517803065 O 0.884493021 0.709923893 0.730803296 O 0.487525996 0.428264599 0.017850442 O 0.615835913 0.290028166 0.230720505 O 0.987388223 0.071745396 0.982150821 O 0.115624384 0.210318752 0.769363720 O 0.512420177 0.928280659 0.482229988 O 0.384271061 0.790435544 0.269195834 H 0.578100725 0.424167545 0.742241524 H 0.491109519 0.529564154 0.560995523 H 0.687826669 0.305593031 0.567034856 H 0.921882996 0.575928862 0.242141790 H 0.008877550 0.470648931 0.060794682 H 0.812450153 0.695107504 0.066907216 H 0.421698164 0.924354289 0.757726546 H 0.508693918 0.029567899 0.939011060 H 0.312232820 0.805549356 0.932865103 H 0.078266756 0.075971100 0.257902342 H 0.991152453 0.970733689 0.439033076 H 0.187300602 0.194962673 0.433093107 new positions in cart coord (alat unit) C 0.653395509 0.563035803 1.061420032 C 0.883549053 0.694387606 0.211806688 C 0.371060075 1.191562021 1.486604947 C 0.141002644 0.066062132 0.637616237 N 0.883036566 0.735870749 1.062367979 N 0.653800377 0.521332441 0.213013272 N 0.141376758 0.107473717 1.485589772 N 0.370673329 1.149978613 0.636380524 O 0.012794092 0.718680293 0.879535462 O 0.906165374 0.892340463 1.241351001 O 0.499460149 0.538305972 0.030330991 O 0.630917339 0.364551063 0.391910893 O 1.011587230 0.090184790 1.668285798 O 0.118477458 0.264363627 1.306833346 O 0.524977179 1.166802387 0.819121961 O 0.393684914 0.993537255 0.457262278 H 0.592273584 0.533159944 1.260773166 H 0.503147492 0.665637057 0.952910075 H 0.704680325 0.384117007 0.963171103 H 0.944456146 0.723913140 0.411317571 H 0.009096340 0.591581361 0.103266966 H 0.832339247 0.873713591 0.113665053 H 0.432042629 1.161868646 1.287074898 H 0.521173935 0.037169939 1.595000369 H 0.319903031 1.012538054 1.584560359 H 0.080190237 0.095493003 0.438071017 H 1.015426803 1.220163115 0.745757127 H 0.191898204 0.245060032 0.735650030 Ekin = 0.00647025 Ryd T = 23.2 K Etot = -393.59732802 second order charge density extrapolation NEW K-POINTS 0.2440241 0.1988942 0.1471764 0.5000000 0.2440293 0.1988951 -0.1471861 0.5000000 0.2440239 -0.1988948 0.1471776 0.5000000 0.2440291 -0.1988939 -0.1471849 0.5000000 extrapolated charge 96.24799, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1391.47 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1393.20 secs total energy = -393.60080829 ryd estimated scf accuracy < 0.00218441 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.28E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1395.56 secs total energy = -393.60365819 ryd estimated scf accuracy < 0.00676141 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.28E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1397.24 secs total energy = -393.60398926 ryd estimated scf accuracy < 0.00087290 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.09E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1398.49 secs total energy = -393.60391472 ryd estimated scf accuracy < 0.00031682 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.30E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1400.29 secs total energy = -393.60396082 ryd estimated scf accuracy < 0.00003788 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.95E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1401.53 secs total energy = -393.60394914 ryd estimated scf accuracy < 0.00003399 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.54E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1402.95 secs total energy = -393.60394777 ryd estimated scf accuracy < 0.00000617 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.43E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1404.96 secs total energy = -393.60395040 ryd estimated scf accuracy < 0.00000149 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1406.30 secs total energy = -393.60395014 ryd estimated scf accuracy < 0.00000085 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.86E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1407.78 secs total energy = -393.60395017 ryd estimated scf accuracy < 0.00000017 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.81E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1409.14 secs total energy = -393.60395016 ryd estimated scf accuracy < 0.00000006 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.32E-11, avg # of iterations = 2.2 total cpu time spent up to now is 1410.78 secs total energy = -393.60395017 ryd estimated scf accuracy < 0.00000001 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.13E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1412.13 secs total energy = -393.60395016 ryd estimated scf accuracy < 5.1E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.28E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1413.96 secs total energy = -393.60395016 ryd estimated scf accuracy < 1.4E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.42E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1415.84 secs total energy = -393.60395016 ryd estimated scf accuracy < 2.0E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.09E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1418.07 secs total energy = -393.60395016 ryd estimated scf accuracy < 2.4E-10 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.09E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1419.98 secs total energy = -393.60395016 ryd estimated scf accuracy < 2.2E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.25E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1421.78 secs End of self-consistent calculation ! total energy = -393.60395016 ryd estimated scf accuracy < 5.1E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00088921 0.00289032 0.00080782 atom 2 type 1 force = -0.00216129 -0.00214958 0.00132417 atom 3 type 1 force = -0.00148434 0.00288103 -0.00285090 atom 4 type 1 force = 0.00176808 -0.00386602 -0.00321662 atom 5 type 3 force = 0.00040584 -0.00136919 -0.00052533 atom 6 type 3 force = -0.00017791 0.00059005 -0.00012815 atom 7 type 3 force = 0.00013038 -0.00059491 -0.00001133 atom 8 type 3 force = 0.00053202 0.00101560 0.00036040 atom 9 type 4 force = -0.00057283 0.00024831 0.00035542 atom 10 type 4 force = 0.00077398 -0.00130062 -0.00033653 atom 11 type 4 force = 0.00036932 0.00002050 0.00004500 atom 12 type 4 force = -0.00051765 0.00253993 -0.00104931 atom 13 type 4 force = 0.00002427 0.00011277 0.00014151 atom 14 type 4 force = -0.00068916 -0.00195915 0.00078943 atom 15 type 4 force = -0.00039660 -0.00006319 -0.00000378 atom 16 type 4 force = 0.00053612 0.00220870 0.00083765 atom 17 type 2 force = 0.00100800 0.00075733 -0.00098249 atom 18 type 2 force = 0.00074406 -0.00028755 0.00094383 atom 19 type 2 force = 0.00004308 0.00045511 0.00026892 atom 20 type 2 force = -0.00070964 -0.00058396 -0.00132054 atom 21 type 2 force = -0.00043998 0.00028635 0.00080499 atom 22 type 2 force = 0.00015595 -0.00227853 0.00105993 atom 23 type 2 force = -0.00098001 0.00077879 0.00162676 atom 24 type 2 force = 0.00001668 0.00021269 -0.00037497 atom 25 type 2 force = -0.00030859 0.00013722 0.00007928 atom 26 type 2 force = 0.00072281 -0.00040290 0.00126327 atom 27 type 2 force = -0.00028755 -0.00024398 -0.00011593 atom 28 type 2 force = 0.00060576 -0.00003511 0.00020748 Total force = 0.010765 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.32 0.00000891 0.00000145 0.00000079 1.31 0.21 0.12 0.00000145 0.00000853 0.00000158 0.21 1.25 0.23 0.00000079 0.00000158 0.00000946 0.12 0.23 1.39 Entering Dynamics; it = 41 time = 0.05808 pico-seconds new lattice vectors (alat unit) : 1.024667596 -0.000000419 0.000020194 -0.000000504 1.258714368 0.000004966 0.000033186 0.000006783 1.700332351 new unit-cell volume = 2060.5864 (a.u.)^3 new positions in cryst coord C 0.637813734 0.448065871 0.624900021 C 0.862313214 0.552347888 0.124729896 C 0.362099924 0.948086433 0.875111662 C 0.137690579 0.052434815 0.375302135 N 0.861936598 0.585390111 0.625417662 N 0.638127090 0.414879808 0.125379385 N 0.137983874 0.085466107 0.874600806 N 0.361886771 0.915014885 0.374678832 O 0.012405998 0.571787675 0.517827901 O 0.884703718 0.709671088 0.730758924 O 0.487651414 0.428271535 0.017857427 O 0.615747811 0.290359495 0.230617472 O 0.987387744 0.071745720 0.982151346 O 0.115479521 0.210010637 0.769457165 O 0.512304346 0.928269369 0.482229457 O 0.384382280 0.790779804 0.269294612 H 0.578324853 0.424305422 0.742116209 H 0.491165897 0.529541639 0.561033847 H 0.687863512 0.305919813 0.567183490 H 0.921800986 0.575874600 0.242040604 H 0.008761741 0.470709441 0.060926168 H 0.812469602 0.694970617 0.066956492 H 0.421607280 0.924410605 0.757826325 H 0.508709960 0.029673255 0.938883936 H 0.312073793 0.805589152 0.932894958 H 0.078368055 0.075926309 0.258017371 H 0.991131260 0.970719418 0.439032669 H 0.187409040 0.194983365 0.433123656 new positions in cart coord (alat unit) C 0.653567578 0.563990920 1.062552826 C 0.883588269 0.695248707 0.212102433 C 0.371060622 1.193375799 1.487992690 C 0.141099503 0.066002942 0.638141402 N 0.883218962 0.736842825 1.063438195 N 0.653872103 0.522215759 0.213201571 N 0.141416587 0.107583291 1.487115256 N 0.370825621 1.151744773 0.637090391 O 0.012728921 0.719720868 0.880482622 O 0.906551126 0.893277781 1.242554430 O 0.499680979 0.539071452 0.030375535 O 0.630944336 0.365480975 0.392140225 O 1.011776785 0.090313616 1.670004002 O 0.118353553 0.264348577 1.308336285 O 0.524957198 1.168429048 0.819965302 O 0.393872605 0.995367566 0.457902029 H 0.592615151 0.534084123 1.261857983 H 0.503300131 0.666545269 0.953956547 H 0.704850120 0.385069223 0.964415847 H 0.944547342 0.724862889 0.411570944 H 0.008979657 0.592489146 0.103597248 H 0.832513146 0.874769615 0.113868147 H 0.432032002 1.163573874 1.288569721 H 0.521289755 0.037356308 1.596425151 H 0.319802457 1.014012837 1.586241779 H 0.080309731 0.095571253 0.438717243 H 1.015594166 1.221861041 0.746526285 H 0.192046246 0.245431222 0.736458917 Ekin = 0.00649484 Ryd T = 23.2 K Etot = -393.59745533 second order charge density extrapolation NEW K-POINTS 0.2439787 0.1986149 0.1470245 0.5000000 0.2439845 0.1986160 -0.1470356 0.5000000 0.2439786 -0.1986158 0.1470261 0.5000000 0.2439844 -0.1986147 -0.1470340 0.5000000 extrapolated charge 96.24961, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1427.26 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1428.94 secs total energy = -393.60082121 ryd estimated scf accuracy < 0.00230389 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1431.29 secs total energy = -393.60376038 ryd estimated scf accuracy < 0.00700704 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1432.95 secs total energy = -393.60413410 ryd estimated scf accuracy < 0.00088155 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.18E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1434.18 secs total energy = -393.60405174 ryd estimated scf accuracy < 0.00035012 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1435.85 secs total energy = -393.60409039 ryd estimated scf accuracy < 0.00005274 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.49E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1437.20 secs total energy = -393.60408040 ryd estimated scf accuracy < 0.00003902 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.06E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1438.57 secs total energy = -393.60407632 ryd estimated scf accuracy < 0.00001047 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1440.54 secs total energy = -393.60408011 ryd estimated scf accuracy < 0.00000172 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.79E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1442.20 secs total energy = -393.60408016 ryd estimated scf accuracy < 0.00000054 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.66E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1443.69 secs total energy = -393.60408016 ryd estimated scf accuracy < 0.00000017 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.78E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1445.09 secs total energy = -393.60408016 ryd estimated scf accuracy < 0.00000005 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.09E-11, avg # of iterations = 2.5 total cpu time spent up to now is 1446.66 secs total energy = -393.60408016 ryd estimated scf accuracy < 0.00000002 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.69E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1448.04 secs total energy = -393.60408016 ryd estimated scf accuracy < 7.0E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.24E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1449.84 secs total energy = -393.60408016 ryd estimated scf accuracy < 1.5E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.57E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1451.58 secs total energy = -393.60408016 ryd estimated scf accuracy < 2.6E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.68E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1453.72 secs total energy = -393.60408016 ryd estimated scf accuracy < 3.2E-10 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.68E-13, avg # of iterations = 3.0 total cpu time spent up to now is 1455.38 secs total energy = -393.60408016 ryd estimated scf accuracy < 1.7E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.80E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1457.34 secs End of self-consistent calculation ! total energy = -393.60408016 ryd estimated scf accuracy < 9.7E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00098702 0.00341386 0.00036819 atom 2 type 1 force = -0.00221257 -0.00094450 0.00065993 atom 3 type 1 force = -0.00165114 0.00118818 -0.00010261 atom 4 type 1 force = 0.00191868 -0.00155974 0.00000455 atom 5 type 3 force = 0.00115960 -0.00067626 -0.00021543 atom 6 type 3 force = -0.00018490 0.00051384 -0.00013131 atom 7 type 3 force = -0.00121561 -0.00116292 0.00131506 atom 8 type 3 force = 0.00013253 0.00087568 0.00002233 atom 9 type 4 force = -0.00105503 0.00024033 0.00083087 atom 10 type 4 force = 0.00034140 -0.00223671 -0.00122209 atom 11 type 4 force = 0.00034389 0.00001815 0.00011887 atom 12 type 4 force = -0.00056549 0.00266882 -0.00102747 atom 13 type 4 force = 0.00136323 0.00024239 -0.00118593 atom 14 type 4 force = -0.00056834 -0.00176927 0.00052230 atom 15 type 4 force = -0.00027581 0.00000673 0.00006793 atom 16 type 4 force = 0.00064091 0.00234051 0.00086752 atom 17 type 2 force = 0.00070073 0.00077530 -0.00041460 atom 18 type 2 force = 0.00085637 -0.00038843 0.00113964 atom 19 type 2 force = 0.00019682 0.00017821 0.00001125 atom 20 type 2 force = -0.00079324 -0.00065737 -0.00117132 atom 21 type 2 force = -0.00035281 0.00016631 0.00070971 atom 22 type 2 force = 0.00029900 -0.00327224 0.00155512 atom 23 type 2 force = -0.00092626 0.00075519 0.00101782 atom 24 type 2 force = -0.00065070 -0.00043000 -0.00085395 atom 25 type 2 force = 0.00046324 0.00267892 -0.00126645 atom 26 type 2 force = 0.00058795 -0.00047191 0.00060531 atom 27 type 2 force = 0.00065048 0.00035968 -0.00087761 atom 28 type 2 force = -0.00018993 -0.00285275 -0.00134765 Total force = 0.010607 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.62 0.00000537 -0.00000073 0.00000156 0.79 -0.11 0.23 -0.00000073 0.00000128 0.00000132 -0.11 0.19 0.19 0.00000156 0.00000132 0.00000608 0.23 0.19 0.89 Entering Dynamics; it = 42 time = 0.05953 pico-seconds new lattice vectors (alat unit) : 1.024862798 -0.000001097 0.000023456 -0.000001320 1.260482822 0.000006989 0.000038547 0.000009545 1.702082876 new unit-cell volume = 2065.9993 (a.u.)^3 new positions in cryst coord C 0.637869088 0.448219588 0.624911780 C 0.862143533 0.552292632 0.124759018 C 0.361971767 0.948156608 0.875110833 C 0.137820579 0.052354335 0.375306342 N 0.861986751 0.585368277 0.625412551 N 0.638069023 0.414997605 0.125355975 N 0.137966359 0.085453348 0.874612135 N 0.361911538 0.915145602 0.374679389 O 0.012335338 0.571799990 0.517861048 O 0.884749920 0.709428388 0.730655938 O 0.487769455 0.428275598 0.017881774 O 0.615651740 0.290705807 0.230517286 O 0.987395400 0.071746738 0.982147227 O 0.115338323 0.209683035 0.769528566 O 0.512195001 0.928273753 0.482246269 O 0.384510628 0.791133056 0.269393577 H 0.578600670 0.424556965 0.742022716 H 0.491300668 0.529491387 0.561142179 H 0.688109678 0.306083889 0.567185356 H 0.921622024 0.575754238 0.241884654 H 0.008615189 0.470763877 0.061103482 H 0.812515104 0.694573761 0.067096444 H 0.421398647 0.924548860 0.757958447 H 0.508589514 0.029605266 0.938793092 H 0.312123865 0.805799026 0.932819996 H 0.078554622 0.075802492 0.258127115 H 0.991188409 0.970746304 0.438991116 H 0.187383800 0.194795910 0.433055888 new positions in cart coord (alat unit) C 0.653751795 0.564978357 1.063669733 C 0.883582913 0.696155621 0.212374270 C 0.371003879 1.195143073 1.489526280 C 0.141261582 0.065995172 0.638806096 N 0.883441488 0.737851681 1.064528302 N 0.653937489 0.523097849 0.213384125 N 0.141430189 0.107720674 1.488666171 N 0.370922905 1.153528491 0.637750256 O 0.012661236 0.720748994 0.881446707 O 0.906774506 0.894228300 1.243662670 O 0.499896893 0.539833671 0.030450695 O 0.630967066 0.366431201 0.392375998 O 1.011982577 0.090443823 1.671719637 O 0.118235342 0.264309083 1.309805565 O 0.524946965 1.170077161 0.820841617 O 0.394079978 0.997211777 0.458544743 H 0.593014343 0.535153209 1.263000697 H 0.503536708 0.667419615 0.955125717 H 0.705239469 0.385818143 0.965414760 H 0.944544690 0.725729625 0.411733369 H 0.008831121 0.593390354 0.104006682 H 0.832718173 0.875498044 0.114227621 H 0.431903793 1.165384729 1.290124438 H 0.521270621 0.037325332 1.597915782 H 0.319919030 1.015704392 1.587749894 H 0.080517559 0.095550117 0.439356115 H 1.015847767 1.223612144 0.747229294 H 0.192059121 0.245540827 0.737102767 Ekin = 0.00647405 Ryd T = 23.2 K Etot = -393.59760611 second order charge density extrapolation NEW K-POINTS 0.2439319 0.1983361 0.1468722 0.5000000 0.2439387 0.1983378 -0.1468855 0.5000000 0.2439315 -0.1983373 0.1468745 0.5000000 0.2439382 -0.1983356 -0.1468833 0.5000000 extrapolated charge 96.24943, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1462.77 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1464.44 secs total energy = -393.60105885 ryd estimated scf accuracy < 0.00216516 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.26E-06, avg # of iterations = 4.0 total cpu time spent up to now is 1467.04 secs total energy = -393.60391880 ryd estimated scf accuracy < 0.00703295 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.26E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1468.72 secs total energy = -393.60440735 ryd estimated scf accuracy < 0.00090830 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.46E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1469.96 secs total energy = -393.60431208 ryd estimated scf accuracy < 0.00063586 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.62E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1471.21 secs total energy = -393.60414581 ryd estimated scf accuracy < 0.00035025 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1473.06 secs total energy = -393.60422136 ryd estimated scf accuracy < 0.00000537 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.60E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1475.41 secs total energy = -393.60422424 ryd estimated scf accuracy < 0.00000661 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.60E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1476.65 secs total energy = -393.60422198 ryd estimated scf accuracy < 0.00000461 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.80E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1478.33 secs total energy = -393.60422269 ryd estimated scf accuracy < 0.00000035 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.69E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1479.96 secs total energy = -393.60422266 ryd estimated scf accuracy < 0.00000022 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.29E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1481.51 secs total energy = -393.60422266 ryd estimated scf accuracy < 0.00000007 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.04E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1483.01 secs total energy = -393.60422266 ryd estimated scf accuracy < 0.00000003 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.70E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1484.79 secs total energy = -393.60422266 ryd estimated scf accuracy < 0.00000001 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1486.58 secs total energy = -393.60422266 ryd estimated scf accuracy < 3.7E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.88E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1488.31 secs total energy = -393.60422266 ryd estimated scf accuracy < 2.4E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.52E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1490.67 secs total energy = -393.60422266 ryd estimated scf accuracy < 5.8E-10 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.52E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1492.77 secs total energy = -393.60422266 ryd estimated scf accuracy < 5.0E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.21E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1494.73 secs End of self-consistent calculation ! total energy = -393.60422266 ryd estimated scf accuracy < 5.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00236551 0.00157970 -0.00038263 atom 2 type 1 force = -0.00179474 -0.00220974 0.00083249 atom 3 type 1 force = -0.00159205 0.00142554 0.00008161 atom 4 type 1 force = 0.00130334 -0.00140592 0.00019350 atom 5 type 3 force = 0.00107111 -0.00088974 -0.00083398 atom 6 type 3 force = -0.00011034 0.00044829 0.00004698 atom 7 type 3 force = -0.00218316 -0.00198548 0.00249866 atom 8 type 3 force = 0.00088689 0.00079743 0.00104496 atom 9 type 4 force = -0.00113862 0.00035083 0.00117685 atom 10 type 4 force = 0.00049959 -0.00217224 -0.00106218 atom 11 type 4 force = 0.00008545 0.00004737 -0.00010083 atom 12 type 4 force = -0.00057864 0.00273683 -0.00094663 atom 13 type 4 force = 0.00222065 0.00050671 -0.00216878 atom 14 type 4 force = -0.00044464 -0.00167711 0.00044469 atom 15 type 4 force = -0.00074899 -0.00002568 -0.00062685 atom 16 type 4 force = 0.00053454 0.00249845 0.00072565 atom 17 type 2 force = 0.00046491 0.00056881 -0.00014371 atom 18 type 2 force = 0.00033208 -0.00004581 0.00075159 atom 19 type 2 force = -0.00041601 0.00184306 0.00099917 atom 20 type 2 force = -0.00068123 -0.00053548 -0.00041518 atom 21 type 2 force = -0.00020001 0.00002389 0.00051096 atom 22 type 2 force = -0.00020143 -0.00192239 0.00078279 atom 23 type 2 force = -0.00080015 0.00069821 0.00068417 atom 24 type 2 force = -0.00054577 -0.00039438 -0.00082029 atom 25 type 2 force = 0.00022184 0.00282377 -0.00125837 atom 26 type 2 force = 0.00051165 -0.00047294 0.00063335 atom 27 type 2 force = 0.00105688 0.00058893 -0.00118750 atom 28 type 2 force = -0.00011864 -0.00320093 -0.00146048 Total force = 0.011147 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.48 0.00000476 -0.00000082 0.00000295 0.70 -0.12 0.43 -0.00000082 0.00000001 -0.00000021 -0.12 0.00 -0.03 0.00000295 -0.00000021 0.00000508 0.43 -0.03 0.75 Entering Dynamics; it = 43 time = 0.06098 pico-seconds new lattice vectors (alat unit) : 1.025063466 -0.000002502 0.000028976 -0.000003010 1.262251861 0.000006701 0.000047619 0.000009152 1.703836903 new unit-cell volume = 2071.4364 (a.u.)^3 new positions in cryst coord C 0.638010552 0.448290167 0.624897378 C 0.862028453 0.552176250 0.124791121 C 0.361844124 0.948248193 0.875114935 C 0.137941038 0.052250300 0.375317253 N 0.862028415 0.585340150 0.625392547 N 0.638029575 0.415114616 0.125369086 N 0.137934017 0.085429566 0.874634418 N 0.361969579 0.915183946 0.374720691 O 0.012266896 0.571816917 0.517903266 O 0.884827072 0.709172286 0.730562403 O 0.487787265 0.428284120 0.017865647 O 0.615551087 0.291068998 0.230423058 O 0.987416267 0.071750659 0.982134887 O 0.115215573 0.209341410 0.769597251 O 0.512141477 0.928272081 0.482218477 O 0.384616827 0.791510436 0.269474912 H 0.578919148 0.424870100 0.741966664 H 0.491418314 0.529482371 0.561309565 H 0.688040561 0.306317616 0.567280335 H 0.921323386 0.575565433 0.241783328 H 0.008475385 0.470774671 0.061318124 H 0.812432933 0.694023175 0.067260548 H 0.421100250 0.924759675 0.758108812 H 0.508429059 0.029511159 0.938647215 H 0.312162208 0.806237069 0.932676019 H 0.078767517 0.075643020 0.258286136 H 0.991352156 0.970820326 0.438881984 H 0.187364912 0.194352393 0.432906358 new positions in cart coord (alat unit) C 0.654029716 0.565859220 1.064744704 C 0.883638155 0.696984485 0.212652396 C 0.370952010 1.196935150 1.491069959 C 0.141416033 0.065956128 0.639483733 N 0.883661854 0.738850261 1.065595802 N 0.654025529 0.523978748 0.213629745 N 0.141432514 0.107841288 1.490238968 N 0.371056880 1.155195163 0.638479563 O 0.012597288 0.721781678 0.882426884 O 0.907036560 0.895158510 1.244789574 O 0.500012466 0.540601370 0.030457153 O 0.630989027 0.367402954 0.392623097 O 1.012210894 0.090573922 1.673426756 O 0.118139292 0.264248340 1.311272939 O 0.524997686 1.171716295 0.821642697 O 0.394267108 0.999087025 0.459157748 H 0.593462921 0.536298416 1.264209804 H 0.503760096 0.668344016 0.956397738 H 0.705311333 0.386653451 0.966575158 H 0.944424725 0.726508447 0.411989910 H 0.008689310 0.594236745 0.104479483 H 0.832796432 0.876030627 0.114629196 H 0.431687799 1.167285505 1.291712169 H 0.521216662 0.037257834 1.599316694 H 0.320028062 1.017681995 1.589142268 H 0.080753775 0.095482710 0.440080239 H 1.016216854 1.225421300 0.747818551 H 0.192080956 0.245325163 0.737608560 Ekin = 0.00652867 Ryd T = 23.2 K Etot = -393.59769400 second order charge density extrapolation NEW K-POINTS 0.2438837 0.1980585 0.1467198 0.5000000 0.2438920 0.1980601 -0.1467355 0.5000000 0.2438827 -0.1980589 0.1467219 0.5000000 0.2438910 -0.1980574 -0.1467334 0.5000000 extrapolated charge 96.24936, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1500.16 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1501.86 secs total energy = -393.60121018 ryd estimated scf accuracy < 0.00216308 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 4.0 total cpu time spent up to now is 1504.47 secs total energy = -393.60408417 ryd estimated scf accuracy < 0.00703030 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1506.14 secs total energy = -393.60456881 ryd estimated scf accuracy < 0.00091406 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.52E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1507.39 secs total energy = -393.60448508 ryd estimated scf accuracy < 0.00063934 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.66E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1508.63 secs total energy = -393.60430990 ryd estimated scf accuracy < 0.00038118 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.97E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1510.43 secs total energy = -393.60437908 ryd estimated scf accuracy < 0.00000916 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.54E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1512.76 secs total energy = -393.60438531 ryd estimated scf accuracy < 0.00000706 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.35E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1514.00 secs total energy = -393.60438265 ryd estimated scf accuracy < 0.00000581 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1515.62 secs total energy = -393.60438328 ryd estimated scf accuracy < 0.00000055 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.69E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1517.00 secs total energy = -393.60438325 ryd estimated scf accuracy < 0.00000019 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1518.50 secs total energy = -393.60438327 ryd estimated scf accuracy < 0.00000003 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.17E-11, avg # of iterations = 2.2 total cpu time spent up to now is 1520.02 secs total energy = -393.60438326 ryd estimated scf accuracy < 0.00000002 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.36E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1521.57 secs total energy = -393.60438326 ryd estimated scf accuracy < 4.0E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.12E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1523.52 secs total energy = -393.60438326 ryd estimated scf accuracy < 1.6E-09 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.69E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1525.35 secs total energy = -393.60438327 ryd estimated scf accuracy < 2.1E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.20E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1527.36 secs total energy = -393.60438327 ryd estimated scf accuracy < 2.1E-10 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.19E-13, avg # of iterations = 3.0 total cpu time spent up to now is 1529.00 secs total energy = -393.60438327 ryd estimated scf accuracy < 2.8E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.93E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1531.02 secs total energy = -393.60438327 ryd estimated scf accuracy < 1.9E-11 ryd iteration # 19 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.93E-14, avg # of iterations = 3.0 total cpu time spent up to now is 1532.68 secs End of self-consistent calculation ! total energy = -393.60438327 ryd estimated scf accuracy < 3.2E-13 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00219863 0.00216527 0.00060034 atom 2 type 1 force = -0.00194815 -0.00356006 0.00164758 atom 3 type 1 force = -0.00175636 0.00282121 -0.00057362 atom 4 type 1 force = 0.00130757 -0.00265095 -0.00045615 atom 5 type 3 force = 0.00122255 -0.00117083 -0.00110116 atom 6 type 3 force = -0.00119827 0.00039320 -0.00153945 atom 7 type 3 force = -0.00280114 -0.00252671 0.00329327 atom 8 type 3 force = 0.00075577 0.00143256 0.00122794 atom 9 type 4 force = -0.00104813 0.00045853 0.00121333 atom 10 type 4 force = 0.00041551 -0.00234502 -0.00116371 atom 11 type 4 force = 0.00114527 0.00000467 0.00121127 atom 12 type 4 force = -0.00069540 0.00260696 -0.00061025 atom 13 type 4 force = 0.00275865 0.00071803 -0.00282248 atom 14 type 4 force = -0.00041582 -0.00160625 0.00040081 atom 15 type 4 force = -0.00068681 -0.00016299 -0.00060156 atom 16 type 4 force = 0.00062789 0.00219142 0.00045308 atom 17 type 2 force = 0.00040559 0.00034367 -0.00039504 atom 18 type 2 force = 0.00011994 0.00003914 0.00053148 atom 19 type 2 force = -0.00015436 0.00164340 0.00084949 atom 20 type 2 force = -0.00046413 -0.00035892 0.00009836 atom 21 type 2 force = 0.00029277 -0.00031216 0.00009608 atom 22 type 2 force = -0.00058888 -0.00008574 -0.00020687 atom 23 type 2 force = -0.00052251 0.00051855 0.00001116 atom 24 type 2 force = 0.00002417 0.00001657 -0.00041855 atom 25 type 2 force = -0.00036416 0.00135007 -0.00042322 atom 26 type 2 force = 0.00036076 -0.00043062 0.00013315 atom 27 type 2 force = 0.00059623 0.00025769 -0.00085823 atom 28 type 2 force = 0.00041280 -0.00175070 -0.00059703 Total force = 0.012050 Total SCF correction = 0.000001 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.78 0.00000545 -0.00000019 0.00000218 0.80 -0.03 0.32 -0.00000019 0.00000447 -0.00000084 -0.03 0.66 -0.12 0.00000218 -0.00000084 0.00000607 0.32 -0.12 0.89 Entering Dynamics; it = 44 time = 0.06244 pico-seconds new lattice vectors (alat unit) : 1.025270376 -0.000004057 0.000036157 -0.000004881 1.264025621 0.000006104 0.000059420 0.000008338 1.705595110 new unit-cell volume = 2076.9069 (a.u.)^3 new positions in cryst coord C 0.638136218 0.448390365 0.624919132 C 0.861928914 0.552029162 0.124842027 C 0.361746664 0.948375151 0.875095181 C 0.138023196 0.052115446 0.375299221 N 0.862075526 0.585303790 0.625367128 N 0.638002434 0.415120451 0.125347855 N 0.137882282 0.085391883 0.874670931 N 0.362010659 0.915247456 0.374760596 O 0.012197179 0.571841361 0.517951122 O 0.884888602 0.708904293 0.730462070 O 0.487791874 0.428284082 0.017868724 O 0.615417318 0.291447287 0.230358208 O 0.987453576 0.071758574 0.982111923 O 0.115090973 0.208991367 0.769663779 O 0.512085021 0.928261092 0.482189375 O 0.384765612 0.791894565 0.269533394 H 0.579234754 0.425078248 0.741779124 H 0.491492846 0.529504398 0.561513711 H 0.688001641 0.306686668 0.567421403 H 0.921009873 0.575372150 0.241830391 H 0.008497707 0.470757885 0.061316643 H 0.812325472 0.694038393 0.067228857 H 0.420766558 0.925026166 0.758104443 H 0.508454720 0.029527326 0.938487670 H 0.311970344 0.806758996 0.932558491 H 0.079016431 0.075402819 0.258334702 H 0.991551138 0.970887607 0.438707198 H 0.187546521 0.193782481 0.432765914 new positions in cart coord (alat unit) C 0.654297105 0.566779531 1.065884827 C 0.883714905 0.697776549 0.212964486 C 0.370935507 1.198776319 1.492576930 C 0.141533140 0.065877828 0.640113825 N 0.883894801 0.739840703 1.066657858 N 0.654130417 0.524721342 0.213818290 N 0.141418175 0.107944261 1.491839970 N 0.371176605 1.156897890 0.639208516 O 0.012533392 0.722826401 0.883418833 O 0.907290014 0.896075690 1.245908857 O 0.500117529 0.541360222 0.030497060 O 0.630981411 0.368396262 0.392921865 O 1.012464906 0.090708859 1.675121435 O 0.118044079 0.264176393 1.312740216 O 0.525049723 1.173347746 0.822444021 O 0.394500934 1.000975706 0.459733586 H 0.593914236 0.537313632 1.265198386 H 0.503943836 0.669309814 0.957736043 H 0.705419920 0.387661746 0.967817918 H 0.944295700 0.727283419 0.412501545 H 0.008713793 0.595050505 0.104584547 H 0.832853849 0.877279576 0.114698817 H 0.431440019 1.169261388 1.293040092 H 0.521359184 0.037329058 1.600698545 H 0.319905427 1.019770551 1.590583407 H 0.081028188 0.095312928 0.440617721 H 1.016629338 1.227226446 0.748298630 H 0.192310661 0.244948868 0.738131391 Ekin = 0.00662641 Ryd T = 23.2 K Etot = -393.59775685 second order charge density extrapolation NEW K-POINTS 0.2438337 0.1977810 0.1465669 0.5000000 0.2438441 0.1977825 -0.1465859 0.5000000 0.2438322 -0.1977806 0.1465689 0.5000000 0.2438425 -0.1977792 -0.1465839 0.5000000 extrapolated charge 96.25064, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1538.10 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1539.78 secs total energy = -393.60130209 ryd estimated scf accuracy < 0.00223862 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1542.13 secs total energy = -393.60422908 ryd estimated scf accuracy < 0.00696441 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1543.78 secs total energy = -393.60457407 ryd estimated scf accuracy < 0.00090057 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.38E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1545.01 secs total energy = -393.60449219 ryd estimated scf accuracy < 0.00033668 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.51E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1546.79 secs total energy = -393.60453898 ryd estimated scf accuracy < 0.00004058 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.23E-08, avg # of iterations = 1.5 total cpu time spent up to now is 1548.06 secs total energy = -393.60452573 ryd estimated scf accuracy < 0.00003484 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.63E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1549.58 secs total energy = -393.60452640 ryd estimated scf accuracy < 0.00000440 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.58E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1551.61 secs total energy = -393.60452818 ryd estimated scf accuracy < 0.00000154 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1553.09 secs total energy = -393.60452825 ryd estimated scf accuracy < 0.00000031 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.23E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1554.68 secs total energy = -393.60452826 ryd estimated scf accuracy < 0.00000008 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.96E-11, avg # of iterations = 2.5 total cpu time spent up to now is 1556.15 secs total energy = -393.60452826 ryd estimated scf accuracy < 0.00000003 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.00E-11, avg # of iterations = 2.8 total cpu time spent up to now is 1557.69 secs total energy = -393.60452826 ryd estimated scf accuracy < 8.6E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.98E-12, avg # of iterations = 2.0 total cpu time spent up to now is 1559.04 secs total energy = -393.60452826 ryd estimated scf accuracy < 3.2E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.29E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1560.88 secs total energy = -393.60452826 ryd estimated scf accuracy < 6.8E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.07E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1562.64 secs total energy = -393.60452826 ryd estimated scf accuracy < 1.9E-10 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.93E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1564.72 secs total energy = -393.60452826 ryd estimated scf accuracy < 7.2E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.47E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1566.63 secs total energy = -393.60452826 ryd estimated scf accuracy < 2.7E-11 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.82E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1568.30 secs End of self-consistent calculation ! total energy = -393.60452826 ryd estimated scf accuracy < 1.6E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00226251 0.00333266 0.00005219 atom 2 type 1 force = -0.00170085 -0.00139998 0.00005453 atom 3 type 1 force = -0.00131696 0.00427070 -0.00157471 atom 4 type 1 force = 0.00185575 -0.00363567 -0.00192061 atom 5 type 3 force = 0.00114720 -0.00133749 -0.00106836 atom 6 type 3 force = -0.00192948 0.00138200 -0.00277844 atom 7 type 3 force = -0.00284602 -0.00261333 0.00339204 atom 8 type 3 force = 0.00090706 0.00128925 0.00098137 atom 9 type 4 force = -0.00089929 0.00047605 0.00109248 atom 10 type 4 force = 0.00043093 -0.00237929 -0.00113829 atom 11 type 4 force = 0.00195735 -0.00028145 0.00212136 atom 12 type 4 force = -0.00079376 0.00214370 -0.00024753 atom 13 type 4 force = 0.00291214 0.00082416 -0.00303977 atom 14 type 4 force = -0.00048907 -0.00158204 0.00045912 atom 15 type 4 force = -0.00078863 -0.00017432 -0.00062983 atom 16 type 4 force = 0.00060445 0.00224801 0.00055455 atom 17 type 2 force = -0.00001308 0.00008095 0.00098554 atom 18 type 2 force = 0.00002985 0.00006465 0.00035464 atom 19 type 2 force = 0.00019252 0.00080085 0.00026742 atom 20 type 2 force = -0.00050985 -0.00045519 -0.00078216 atom 21 type 2 force = -0.00051906 0.00030350 0.00091082 atom 22 type 2 force = 0.00010832 -0.00292175 0.00138788 atom 23 type 2 force = -0.00056246 0.00039632 0.00058050 atom 24 type 2 force = -0.00021470 -0.00014798 -0.00054451 atom 25 type 2 force = -0.00051406 0.00003662 0.00019410 atom 26 type 2 force = 0.00035988 -0.00032724 0.00033827 atom 27 type 2 force = -0.00033676 -0.00033058 -0.00019992 atom 28 type 2 force = 0.00066608 -0.00006312 0.00019733 Total force = 0.013407 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.69 0.00000462 0.00000121 0.00000037 0.68 0.18 0.05 0.00000121 0.00000533 -0.00000021 0.18 0.78 -0.03 0.00000037 -0.00000021 0.00000419 0.05 -0.03 0.62 Entering Dynamics; it = 45 time = 0.06389 pico-seconds new lattice vectors (alat unit) : 1.025482609 -0.000002680 0.000043614 -0.000003225 1.265804929 0.000005365 0.000071675 0.000007328 1.707356218 new unit-cell volume = 2082.4090 (a.u.)^3 new positions in cryst coord C 0.638252112 0.448528481 0.624919982 C 0.861763124 0.551925500 0.124842647 C 0.361686894 0.948533965 0.875051072 C 0.138113116 0.051974752 0.375242679 N 0.862126805 0.585255657 0.625338686 N 0.637965863 0.415142146 0.125316192 N 0.137811035 0.085339173 0.874721743 N 0.362071587 0.915315747 0.374799215 O 0.012124619 0.571871801 0.518003066 O 0.884955065 0.708623461 0.730360952 O 0.487808513 0.428282006 0.017879561 O 0.615228190 0.291823714 0.230327917 O 0.987508358 0.071771127 0.982077662 O 0.114942167 0.208644678 0.769742195 O 0.512021488 0.928250076 0.482159578 O 0.384907124 0.792286463 0.269608059 H 0.579227242 0.425077732 0.741821736 H 0.491523122 0.529560461 0.561736667 H 0.688138892 0.307111190 0.567523293 H 0.920868305 0.575270293 0.241691322 H 0.008452246 0.470781333 0.061358666 H 0.812344172 0.693840446 0.067300993 H 0.420497576 0.925174380 0.758276933 H 0.508350651 0.029468940 0.938335465 H 0.311802589 0.806746188 0.932602924 H 0.079271157 0.075220941 0.258480271 H 0.991519499 0.970866688 0.438707988 H 0.187751101 0.193794528 0.432810317 new positions in cart coord (alat unit) C 0.654559786 0.567752430 1.066991260 C 0.883730265 0.698628624 0.213191415 C 0.370963280 1.200664412 1.494044753 C 0.141659326 0.065792277 0.640679224 N 0.884138979 0.740821768 1.067716634 N 0.654230540 0.525488184 0.213989431 N 0.141385240 0.108028787 1.493468076 N 0.371322027 1.158612961 0.639936472 O 0.012468870 0.723881909 0.884419353 O 0.907556092 0.896982051 1.247028711 O 0.500239047 0.542120297 0.030550353 O 0.630921377 0.369391935 0.393280200 O 1.012742805 0.090852797 1.676799857 O 0.117925691 0.264108795 1.314230255 O 0.525100697 1.174985683 0.823245466 O 0.394732330 1.002881054 0.460338034 H 0.594039262 0.538069372 1.266581498 H 0.504086967 0.670323041 0.959108869 H 0.705714153 0.388745172 0.968996083 H 0.944349899 0.728179275 0.412696430 H 0.008670511 0.595917759 0.104763994 H 0.833047406 0.878264972 0.114945921 H 0.431264317 1.171094720 1.294672140 H 0.521371911 0.037307443 1.602095220 H 0.319812375 1.021189301 1.592303328 H 0.081309476 0.095216719 0.441321759 H 1.016814315 1.228928397 0.749079265 H 0.192565886 0.245308737 0.738970614 Ekin = 0.00668933 Ryd T = 23.2 K Etot = -393.59783894 second order charge density extrapolation NEW K-POINTS 0.2437819 0.1975028 0.1464141 0.5000000 0.2437944 0.1975040 -0.1464363 0.5000000 0.2437809 -0.1975028 0.1464158 0.5000000 0.2437934 -0.1975015 -0.1464346 0.5000000 extrapolated charge 96.25142, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1573.72 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1575.41 secs total energy = -393.60136181 ryd estimated scf accuracy < 0.00231332 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1577.74 secs total energy = -393.60433895 ryd estimated scf accuracy < 0.00703456 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1579.40 secs total energy = -393.60466629 ryd estimated scf accuracy < 0.00089626 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.34E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1580.62 secs total energy = -393.60461531 ryd estimated scf accuracy < 0.00027937 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1582.43 secs total energy = -393.60466216 ryd estimated scf accuracy < 0.00003462 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.61E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1583.65 secs total energy = -393.60466300 ryd estimated scf accuracy < 0.00003499 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.61E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1584.88 secs total energy = -393.60465735 ryd estimated scf accuracy < 0.00003454 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.60E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1586.11 secs total energy = -393.60465900 ryd estimated scf accuracy < 0.00002112 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1587.46 secs total energy = -393.60464759 ryd estimated scf accuracy < 0.00002924 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1589.14 secs total energy = -393.60465056 ryd estimated scf accuracy < 0.00000191 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.98E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1591.24 secs total energy = -393.60465140 ryd estimated scf accuracy < 0.00000271 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.98E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1592.46 secs total energy = -393.60465052 ryd estimated scf accuracy < 0.00000234 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.98E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1594.17 secs total energy = -393.60465084 ryd estimated scf accuracy < 0.00000009 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.86E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1596.18 secs total energy = -393.60465075 ryd estimated scf accuracy < 0.00000024 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.86E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1598.59 secs total energy = -393.60465080 ryd estimated scf accuracy < 0.00000006 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.35E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1600.38 secs total energy = -393.60465081 ryd estimated scf accuracy < 3.5E-09 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.63E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1602.39 secs total energy = -393.60465081 ryd estimated scf accuracy < 2.0E-09 ryd iteration # 18 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.09E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1604.11 secs total energy = -393.60465081 ryd estimated scf accuracy < 3.7E-10 ryd iteration # 19 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.84E-13, avg # of iterations = 3.5 total cpu time spent up to now is 1605.88 secs total energy = -393.60465081 ryd estimated scf accuracy < 5.1E-11 ryd iteration # 20 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.34E-14, avg # of iterations = 3.0 total cpu time spent up to now is 1607.74 secs End of self-consistent calculation ! total energy = -393.60465081 ryd estimated scf accuracy < 4.1E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00146544 0.00346014 0.00253529 atom 2 type 1 force = -0.00090321 -0.00150136 -0.00059988 atom 3 type 1 force = -0.00311807 0.00112883 0.00114459 atom 4 type 1 force = 0.00216772 -0.00144432 0.00174246 atom 5 type 3 force = 0.00084231 -0.00126132 -0.00064354 atom 6 type 3 force = -0.00265363 0.00188063 -0.00304694 atom 7 type 3 force = -0.00257522 -0.00270644 0.00293447 atom 8 type 3 force = 0.00077974 0.00159674 0.00096385 atom 9 type 4 force = -0.00067517 0.00039345 0.00083272 atom 10 type 4 force = 0.00048158 -0.00237093 -0.00107396 atom 11 type 4 force = 0.00250859 -0.00056004 0.00273876 atom 12 type 4 force = -0.00061899 0.00230135 -0.00058500 atom 13 type 4 force = 0.00275460 0.00082701 -0.00279412 atom 14 type 4 force = -0.00046397 -0.00164628 0.00052876 atom 15 type 4 force = -0.00077389 -0.00020131 -0.00052560 atom 16 type 4 force = 0.00063091 0.00203056 0.00031083 atom 17 type 2 force = 0.00079605 0.00047930 -0.00098126 atom 18 type 2 force = -0.00005711 0.00010629 0.00009845 atom 19 type 2 force = 0.00027172 0.00013982 -0.00022382 atom 20 type 2 force = -0.00054234 -0.00054104 -0.00063337 atom 21 type 2 force = -0.00103973 0.00063876 0.00128221 atom 22 type 2 force = -0.00005009 -0.00335401 0.00148374 atom 23 type 2 force = -0.00019381 0.00022650 -0.00073595 atom 24 type 2 force = 0.00024956 0.00017360 -0.00016066 atom 25 type 2 force = 0.00038438 0.00307461 -0.00144399 atom 26 type 2 force = -0.00002490 -0.00016978 -0.00074505 atom 27 type 2 force = 0.00059734 0.00032792 -0.00093545 atom 28 type 2 force = -0.00023980 -0.00302868 -0.00146755 Total force = 0.013925 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.24 0.00000293 -0.00000066 0.00000142 0.43 -0.10 0.21 -0.00000066 -0.00000028 0.00000155 -0.10 -0.04 0.23 0.00000142 0.00000155 0.00000214 0.21 0.23 0.32 Entering Dynamics; it = 46 time = 0.06534 pico-seconds new lattice vectors (alat unit) : 1.025698299 -0.000003281 0.000052156 -0.000003947 1.267584645 0.000006021 0.000085713 0.000008224 1.709118852 new unit-cell volume = 2087.9288 (a.u.)^3 new positions in cryst coord C 0.638317041 0.448653111 0.624990856 C 0.861665709 0.551795517 0.124802481 C 0.361581973 0.948558685 0.875076292 C 0.138189773 0.051937726 0.375283068 N 0.862179289 0.585192699 0.625315198 N 0.637905694 0.415176469 0.125275304 N 0.137723278 0.085264802 0.874781229 N 0.362124094 0.915401870 0.374837680 O 0.012048770 0.571906272 0.518057641 O 0.885033353 0.708330177 0.730260932 O 0.487840384 0.428276128 0.017900414 O 0.615090975 0.292207086 0.230250452 O 0.987580842 0.071788646 0.982033840 O 0.114805157 0.208290548 0.769830096 O 0.511950249 0.928235433 0.482131370 O 0.385077085 0.792686847 0.269652021 H 0.579279240 0.425101992 0.741773671 H 0.491415274 0.529717756 0.561835036 H 0.688287897 0.307157305 0.567444082 H 0.920653910 0.575097428 0.241543964 H 0.008297372 0.470858432 0.061470526 H 0.812333039 0.693374569 0.067452968 H 0.420494173 0.925180920 0.758242292 H 0.508379936 0.029485573 0.938331124 H 0.311841012 0.806940334 0.932533222 H 0.079263631 0.075216551 0.258447698 H 0.991569551 0.970890929 0.438668000 H 0.187721216 0.193600812 0.432738464 new positions in cart coord (alat unit) C 0.654772503 0.568708840 1.068219647 C 0.883817571 0.699445724 0.213350537 C 0.370945277 1.202384434 1.495633958 C 0.141772977 0.065838097 0.641410886 N 0.884387119 0.741783593 1.068786485 N 0.654307885 0.526270255 0.214146154 N 0.141337175 0.108087096 1.495112786 N 0.371458582 1.160351249 0.640666543 O 0.012400550 0.724943830 0.885426152 O 0.907837002 0.897871558 1.248153151 O 0.500376896 0.542874791 0.030621958 O 0.630916350 0.370397092 0.393559229 O 1.013043880 0.091003022 1.678464490 O 0.117820617 0.264031855 1.315738372 O 0.525144161 1.176619267 0.824052105 O 0.394992895 1.004798630 0.460892209 H 0.594227633 0.538856957 1.267812137 H 0.504089877 0.671465102 0.960271672 H 0.706023150 0.389350292 0.969867126 H 0.944331584 0.728983635 0.412878822 H 0.008514010 0.596853397 0.105063703 H 0.833211662 0.878908847 0.115331682 H 0.431361498 1.172749984 1.295953697 H 0.521524747 0.037381508 1.603746105 H 0.319931541 1.022871823 1.593831232 H 0.081322427 0.095345210 0.441722419 H 1.017084969 1.230686788 0.749793311 H 0.192581659 0.245408359 0.739612423 Ekin = 0.00670916 Ryd T = 23.3 K Etot = -393.59794165 second order charge density extrapolation NEW K-POINTS 0.2437296 0.1972256 0.1462610 0.5000000 0.2437445 0.1972269 -0.1462874 0.5000000 0.2437283 -0.1972254 0.1462629 0.5000000 0.2437432 -0.1972240 -0.1462855 0.5000000 extrapolated charge 96.25106, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1613.21 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1614.88 secs total energy = -393.60152023 ryd estimated scf accuracy < 0.00227481 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1617.22 secs total energy = -393.60446021 ryd estimated scf accuracy < 0.00706746 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1618.88 secs total energy = -393.60481692 ryd estimated scf accuracy < 0.00090174 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.39E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1620.12 secs total energy = -393.60473175 ryd estimated scf accuracy < 0.00033457 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.49E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1621.94 secs total energy = -393.60478131 ryd estimated scf accuracy < 0.00003359 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.50E-08, avg # of iterations = 1.5 total cpu time spent up to now is 1623.20 secs total energy = -393.60477042 ryd estimated scf accuracy < 0.00002515 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.62E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1624.85 secs total energy = -393.60477313 ryd estimated scf accuracy < 0.00000127 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1627.13 secs total energy = -393.60477401 ryd estimated scf accuracy < 0.00000149 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 2.2 total cpu time spent up to now is 1628.48 secs total energy = -393.60477370 ryd estimated scf accuracy < 0.00000083 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.65E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1630.01 secs total energy = -393.60477378 ryd estimated scf accuracy < 0.00000009 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.08E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1631.57 secs total energy = -393.60477378 ryd estimated scf accuracy < 0.00000003 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.06E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1633.07 secs total energy = -393.60477378 ryd estimated scf accuracy < 6.2E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.47E-12, avg # of iterations = 2.0 total cpu time spent up to now is 1634.61 secs total energy = -393.60477378 ryd estimated scf accuracy < 1.0E-09 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.06E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1636.47 secs total energy = -393.60477378 ryd estimated scf accuracy < 3.1E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.25E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1638.26 secs total energy = -393.60477378 ryd estimated scf accuracy < 5.9E-11 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.17E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1640.33 secs total energy = -393.60477378 ryd estimated scf accuracy < 1.8E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.90E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1642.23 secs End of self-consistent calculation ! total energy = -393.60477378 ryd estimated scf accuracy < 3.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00109219 0.00160614 0.00006983 atom 2 type 1 force = -0.00111474 -0.00255194 0.00075340 atom 3 type 1 force = -0.00154335 0.00189499 -0.00031253 atom 4 type 1 force = 0.00123796 -0.00164560 -0.00039275 atom 5 type 3 force = 0.00048673 -0.00134855 -0.00022550 atom 6 type 3 force = -0.00267653 0.00245219 -0.00347393 atom 7 type 3 force = -0.00181710 -0.00301518 0.00202651 atom 8 type 3 force = 0.00069877 0.00180362 0.00056098 atom 9 type 4 force = -0.00053696 0.00026292 0.00055009 atom 10 type 4 force = 0.00050579 -0.00233508 -0.00091642 atom 11 type 4 force = 0.00261907 -0.00068867 0.00291901 atom 12 type 4 force = -0.00065045 0.00203374 -0.00032955 atom 13 type 4 force = 0.00218926 0.00078192 -0.00207674 atom 14 type 4 force = -0.00032530 -0.00182093 0.00067101 atom 15 type 4 force = -0.00075755 -0.00023858 -0.00046475 atom 16 type 4 force = 0.00040447 0.00235377 0.00063149 atom 17 type 2 force = 0.00099969 0.00058609 -0.00115088 atom 18 type 2 force = 0.00115042 -0.00080163 0.00093262 atom 19 type 2 force = -0.00060273 0.00285706 0.00126484 atom 20 type 2 force = -0.00047394 -0.00054018 -0.00052444 atom 21 type 2 force = -0.00037442 0.00014490 0.00076088 atom 22 type 2 force = -0.00054885 -0.00186108 0.00056713 atom 23 type 2 force = -0.00087453 0.00063228 0.00132549 atom 24 type 2 force = -0.00070866 -0.00051836 -0.00088217 atom 25 type 2 force = 0.00018245 0.00297911 -0.00128202 atom 26 type 2 force = 0.00066894 -0.00057867 0.00143576 atom 27 type 2 force = 0.00083990 0.00054747 -0.00112460 atom 28 type 2 force = -0.00007053 -0.00299172 -0.00131275 Total force = 0.013069 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= -0.26 0.00000052 0.00000032 0.00000028 0.08 0.05 0.04 0.00000032 -0.00000303 -0.00000006 0.05 -0.45 -0.01 0.00000028 -0.00000006 -0.00000281 0.04 -0.01 -0.41 Entering Dynamics; it = 47 time = 0.06679 pico-seconds new lattice vectors (alat unit) : 1.025914705 -0.000003054 0.000060912 -0.000003675 1.266095837 0.000005973 0.000100103 0.000008158 1.708158941 new unit-cell volume = 2084.7449 (a.u.)^3 new positions in cryst coord C 0.638422064 0.448772701 0.624991079 C 0.861594011 0.551664494 0.124833353 C 0.361518905 0.948624198 0.875066852 C 0.138238750 0.051883808 0.375271256 N 0.862215048 0.585112982 0.625305892 N 0.637833856 0.415229894 0.125219359 N 0.137640282 0.085153089 0.874836029 N 0.362175293 0.915507040 0.374861361 O 0.011960256 0.571938940 0.518109398 O 0.885121737 0.708020887 0.730169981 O 0.487887863 0.428265996 0.017932077 O 0.614920311 0.292598061 0.230204988 O 0.987668449 0.071813794 0.981984606 O 0.114717576 0.207927160 0.769933639 O 0.511873277 0.928216357 0.482103879 O 0.385169811 0.793094278 0.269738335 H 0.579437921 0.425176904 0.741664935 H 0.491491016 0.529673954 0.561870379 H 0.688230386 0.307358840 0.567513218 H 0.920399475 0.574864260 0.241376824 H 0.008157319 0.470898201 0.061648586 H 0.812099171 0.692781487 0.067582467 H 0.420435807 0.925213939 0.758305503 H 0.508319203 0.029449707 0.938290342 H 0.311870759 0.807374152 0.932395838 H 0.079307538 0.075188294 0.258511055 H 0.991701581 0.970961182 0.438563436 H 0.187711308 0.193166429 0.432598358 new positions in cart coord (alat unit) C 0.655027498 0.568192397 1.067625668 C 0.883932435 0.698458506 0.213290984 C 0.370971671 1.201055182 1.494780955 C 0.141858542 0.065692512 0.641031682 N 0.884619542 0.740811579 1.068177864 N 0.654374141 0.525719913 0.213935899 N 0.141294450 0.107818688 1.494367878 N 0.371595120 1.159121605 0.640350314 O 0.012319965 0.724133701 0.885017345 O 0.908129896 0.896425551 1.247304525 O 0.500531555 0.542224451 0.030663114 O 0.630877759 0.370457187 0.393265913 O 1.013361621 0.090928140 1.677446375 O 0.117766757 0.263261643 1.315177259 O 0.525183171 1.175213235 0.823546775 O 0.395175460 1.004134388 0.460784147 H 0.594526564 0.538318989 1.266919424 H 0.504282160 0.670621070 0.959797014 H 0.706121353 0.389148275 0.969446536 H 0.944273406 0.727832404 0.412369477 H 0.008373154 0.596202730 0.105308892 H 0.833148701 0.877125828 0.115495201 H 0.431403785 1.171414419 1.295337461 H 0.521585963 0.037292253 1.602780176 H 0.320043166 1.022219706 1.592704107 H 0.081388370 0.095197453 0.441583250 H 1.017441568 1.229330460 0.749202260 H 0.192618386 0.244570167 0.738959341 Ekin = 0.00671346 Ryd T = 23.3 K Etot = -393.59806032 second order charge density extrapolation NEW K-POINTS 0.2436769 0.1974574 0.1463412 0.5000000 0.2436943 0.1974588 -0.1463716 0.5000000 0.2436757 -0.1974574 0.1463431 0.5000000 0.2436931 -0.1974560 -0.1463697 0.5000000 extrapolated charge 95.82380, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1647.64 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1649.39 secs total energy = -393.60274414 ryd estimated scf accuracy < 0.00178203 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1651.72 secs total energy = -393.60446374 ryd estimated scf accuracy < 0.00409542 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1653.44 secs total energy = -393.60475952 ryd estimated scf accuracy < 0.00036372 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.79E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1654.95 secs total energy = -393.60475935 ryd estimated scf accuracy < 0.00008368 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.72E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1656.79 secs total energy = -393.60477325 ryd estimated scf accuracy < 0.00000953 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.93E-09, avg # of iterations = 3.2 total cpu time spent up to now is 1658.37 secs total energy = -393.60477192 ryd estimated scf accuracy < 0.00000464 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.83E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1660.04 secs total energy = -393.60477256 ryd estimated scf accuracy < 0.00000027 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.78E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1662.43 secs total energy = -393.60477266 ryd estimated scf accuracy < 0.00000047 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.78E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1664.10 secs total energy = -393.60477266 ryd estimated scf accuracy < 0.00000012 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1665.77 secs total energy = -393.60477268 ryd estimated scf accuracy < 4.1E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.29E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1667.76 secs total energy = -393.60477268 ryd estimated scf accuracy < 1.2E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.25E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1669.52 secs total energy = -393.60477268 ryd estimated scf accuracy < 3.2E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.35E-13, avg # of iterations = 3.5 total cpu time spent up to now is 1671.21 secs total energy = -393.60477268 ryd estimated scf accuracy < 5.6E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.88E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1673.15 secs total energy = -393.60477268 ryd estimated scf accuracy < 2.6E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.69E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1674.86 secs End of self-consistent calculation ! total energy = -393.60477268 ryd estimated scf accuracy < 4.0E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00076880 0.00184067 -0.00039746 atom 2 type 1 force = -0.00192840 -0.00476580 0.00028312 atom 3 type 1 force = -0.00085377 0.00414562 -0.00091926 atom 4 type 1 force = 0.00111574 -0.00360283 -0.00143666 atom 5 type 3 force = -0.00121959 -0.00333785 -0.00196854 atom 6 type 3 force = -0.00069251 0.00432797 -0.00435485 atom 7 type 3 force = 0.00081961 -0.00491206 0.00265325 atom 8 type 3 force = -0.00129751 0.00417149 0.00234411 atom 9 type 4 force = 0.00152476 -0.00061693 -0.00253933 atom 10 type 4 force = 0.00103923 0.00187528 0.00429618 atom 11 type 4 force = 0.00059907 0.00005909 -0.00018709 atom 12 type 4 force = -0.00127982 -0.00214764 0.00443413 atom 13 type 4 force = -0.00037074 -0.00021387 0.00168576 atom 14 type 4 force = -0.00097543 0.00239612 -0.00442806 atom 15 type 4 force = 0.00112325 0.00062329 0.00246836 atom 16 type 4 force = 0.00109653 -0.00219042 -0.00480511 atom 17 type 2 force = 0.00050108 0.00033253 0.00072351 atom 18 type 2 force = 0.00060193 0.00002536 0.00033559 atom 19 type 2 force = -0.00014605 0.00052049 0.00008914 atom 20 type 2 force = 0.00031293 0.00012058 0.00264530 atom 21 type 2 force = 0.00096958 -0.00110094 -0.00055900 atom 22 type 2 force = -0.00110720 0.00268920 -0.00158980 atom 23 type 2 force = -0.00063022 0.00047356 -0.00008083 atom 24 type 2 force = -0.00024436 0.00019914 -0.00035239 atom 25 type 2 force = -0.00065193 -0.00136738 0.00089789 atom 26 type 2 force = 0.00042908 -0.00037069 -0.00000318 atom 27 type 2 force = -0.00023666 -0.00054550 -0.00011284 atom 28 type 2 force = 0.00073258 0.00137152 0.00087805 Total force = 0.018208 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 4.03 0.00001343 0.00000111 -0.00000093 1.98 0.16 -0.14 0.00000111 0.00003061 -0.00000045 0.16 4.50 -0.07 -0.00000093 -0.00000045 0.00003819 -0.14 -0.07 5.62 Entering Dynamics; it = 48 time = 0.06824 pico-seconds new lattice vectors (alat unit) : 1.026146367 -0.000002002 0.000054138 -0.000002408 1.266124526 0.000005606 0.000088970 0.000007657 1.708184873 new unit-cell volume = 2085.2946 (a.u.)^3 new positions in cryst coord C 0.638492753 0.448912034 0.624968454 C 0.861511319 0.551498280 0.124840169 C 0.361495185 0.948724131 0.875050354 C 0.138268949 0.051801986 0.375246875 N 0.862182225 0.585042808 0.625274820 N 0.637818250 0.415323169 0.125150502 N 0.137670766 0.085018957 0.874889462 N 0.362134866 0.915608309 0.374903855 O 0.011967069 0.571936691 0.518102833 O 0.885125454 0.708028907 0.730181075 O 0.487917091 0.428269131 0.017924262 O 0.614915776 0.292589427 0.230216071 O 0.987664669 0.071812445 0.981990012 O 0.114713931 0.207936456 0.769922366 O 0.511878669 0.928218616 0.482110226 O 0.385173871 0.793085245 0.269726143 H 0.579457399 0.425188457 0.741707163 H 0.491632134 0.529690023 0.561914876 H 0.688140753 0.307609025 0.567537389 H 0.920427567 0.574877627 0.241485157 H 0.008226450 0.470838349 0.061619385 H 0.812036206 0.692947354 0.067514933 H 0.420328776 0.925279503 0.758283226 H 0.508267491 0.029498351 0.938244092 H 0.311825413 0.807263089 0.932443363 H 0.079391164 0.075129696 0.258496619 H 0.991672514 0.970925269 0.438569977 H 0.187760066 0.193277875 0.432645403 new positions in cart coord (alat unit) C 0.655241541 0.568382044 1.067598743 C 0.884046489 0.698264730 0.213299820 C 0.371022540 1.201208867 1.494772667 C 0.141917441 0.065590362 0.640998811 N 0.884779380 0.740740110 1.068134946 N 0.654505014 0.525850532 0.213817053 N 0.141347991 0.107651010 1.494480874 N 0.371634527 1.159276282 0.640429832 O 0.012324683 0.724147015 0.885019277 O 0.908331528 0.896456584 1.247336156 O 0.500674914 0.542241211 0.030646768 O 0.631013367 0.370455182 0.393286540 O 1.013575707 0.090929041 1.677474357 O 0.117781283 0.263279113 1.315177116 O 0.525303095 1.175243022 0.823566311 O 0.395266856 1.004145974 0.460767416 H 0.594673071 0.538346053 1.267006711 H 0.504535247 0.670656848 0.959884078 H 0.706182886 0.389474300 0.969497763 H 0.944513504 0.727866669 0.412554346 H 0.008445890 0.596140437 0.105260387 H 0.833272341 0.877356531 0.115375834 H 0.431384083 1.171524037 1.295315880 H 0.521640244 0.037354752 1.602722048 H 0.320059531 1.022102112 1.592807056 H 0.081489773 0.095125371 0.441564734 H 1.017637828 1.229313669 0.749217731 H 0.192707337 0.244716795 0.739049581 Ekin = 0.00108924 Ryd T = 22.9 K Etot = -393.60368344 second order charge density extrapolation NEW K-POINTS 0.2436226 0.1974527 0.1463406 0.5000000 0.2436381 0.1974540 -0.1463678 0.5000000 0.2436219 -0.1974531 0.1463424 0.5000000 0.2436373 -0.1974518 -0.1463660 0.5000000 extrapolated charge 96.01132, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1680.49 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1682.85 secs total energy = -393.60483084 ryd estimated scf accuracy < 0.00002393 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.49E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1685.23 secs total energy = -393.60483937 ryd estimated scf accuracy < 0.00002667 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.49E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1687.07 secs total energy = -393.60484307 ryd estimated scf accuracy < 0.00000439 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.57E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1688.91 secs total energy = -393.60484406 ryd estimated scf accuracy < 0.00000229 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1690.62 secs total energy = -393.60484438 ryd estimated scf accuracy < 0.00000030 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.14E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1692.54 secs total energy = -393.60484444 ryd estimated scf accuracy < 0.00000008 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.67E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1694.26 secs total energy = -393.60484445 ryd estimated scf accuracy < 8.2E-09 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.59E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1696.21 secs total energy = -393.60484445 ryd estimated scf accuracy < 1.9E-09 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.93E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1698.23 secs total energy = -393.60484445 ryd estimated scf accuracy < 7.4E-10 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.73E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1699.96 secs total energy = -393.60484445 ryd estimated scf accuracy < 9.2E-11 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.63E-14, avg # of iterations = 3.0 total cpu time spent up to now is 1701.56 secs End of self-consistent calculation ! total energy = -393.60484445 ryd estimated scf accuracy < 6.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00042194 0.00153338 0.00148390 atom 2 type 1 force = -0.00122710 -0.00159779 -0.00006313 atom 3 type 1 force = -0.00137808 0.00180410 -0.00006680 atom 4 type 1 force = 0.00112422 -0.00180587 -0.00008225 atom 5 type 3 force = -0.00034382 -0.00161650 -0.00104444 atom 6 type 3 force = -0.00065072 0.00217988 -0.00209747 atom 7 type 3 force = 0.00001805 -0.00243400 0.00084566 atom 8 type 3 force = -0.00048131 0.00218354 0.00098559 atom 9 type 4 force = 0.00123184 -0.00081639 -0.00236746 atom 10 type 4 force = 0.00087680 0.00095712 0.00335811 atom 11 type 4 force = 0.00016379 0.00031394 -0.00081801 atom 12 type 4 force = -0.00119469 -0.00092399 0.00306906 atom 13 type 4 force = -0.00017092 -0.00057987 0.00177630 atom 14 type 4 force = -0.00067739 0.00088277 -0.00292357 atom 15 type 4 force = 0.00080548 0.00090204 0.00241156 atom 16 type 4 force = 0.00082493 -0.00095165 -0.00355718 atom 17 type 2 force = 0.00081995 0.00058491 -0.00019471 atom 18 type 2 force = -0.00008549 0.00065933 -0.00016015 atom 19 type 2 force = 0.00017509 -0.00061807 -0.00052938 atom 20 type 2 force = -0.00023746 -0.00029347 0.00119321 atom 21 type 2 force = 0.00037267 -0.00091176 -0.00022705 atom 22 type 2 force = -0.00037358 0.00036014 -0.00037208 atom 23 type 2 force = -0.00062775 0.00049708 -0.00008461 atom 24 type 2 force = -0.00004486 0.00037456 -0.00014715 atom 25 type 2 force = -0.00003306 0.00020355 0.00003515 atom 26 type 2 force = 0.00038962 -0.00037934 -0.00012081 atom 27 type 2 force = 0.00011627 -0.00038499 -0.00033260 atom 28 type 2 force = 0.00018558 -0.00012266 0.00003032 Total force = 0.010921 Total SCF correction = 0.000007 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 3.45 0.00001357 0.00000060 -0.00000020 2.00 0.09 -0.03 0.00000060 0.00002552 0.00000114 0.09 3.75 0.17 -0.00000020 0.00000114 0.00003121 -0.03 0.17 4.59 Entering Dynamics; it = 49 time = 0.06970 pico-seconds new lattice vectors (alat unit) : 1.026393344 -0.000000379 0.000053983 -0.000000456 1.266176648 0.000005867 0.000088716 0.000008014 1.708231969 new unit-cell volume = 2085.9399 (a.u.)^3 new positions in cryst coord C 0.638516391 0.448983363 0.625021458 C 0.861370647 0.551351858 0.124835490 C 0.361413275 0.948807738 0.875048693 C 0.138333709 0.051719574 0.375245140 N 0.862162091 0.584963270 0.625236589 N 0.637778955 0.415428087 0.125075798 N 0.137671107 0.084862672 0.874929043 N 0.362102867 0.915728245 0.374943661 O 0.011980197 0.571929306 0.518087420 O 0.885136016 0.708037636 0.730205184 O 0.487920904 0.428276045 0.017910928 O 0.614900614 0.292580890 0.230238754 O 0.987662996 0.071806953 0.982001848 O 0.114704988 0.207944968 0.769899309 O 0.511886872 0.928226600 0.482125554 O 0.385183999 0.793076549 0.269699963 H 0.579543320 0.425238467 0.741686676 H 0.491616245 0.529727610 0.561904773 H 0.688154528 0.307569608 0.567515852 H 0.920360885 0.574814404 0.241645059 H 0.008293743 0.470687971 0.061594409 H 0.811861086 0.693062919 0.067414806 H 0.420160858 0.925387702 0.758269583 H 0.508256681 0.029596326 0.938218242 H 0.311833878 0.807291822 0.932435970 H 0.079507361 0.075037286 0.258473679 H 0.991693543 0.970886431 0.438541605 H 0.187760201 0.193253348 0.432638015 new positions in cart coord (alat unit) C 0.655424218 0.568497017 1.067718740 C 0.884115922 0.698109521 0.213297709 C 0.371029378 1.201365076 1.494811229 C 0.142018065 0.065489072 0.641013515 N 0.884972634 0.740671516 1.068099105 N 0.654622981 0.526006103 0.213695343 N 0.141382290 0.107458093 1.494589692 N 0.371692818 1.159476587 0.640515669 O 0.012342096 0.724167679 0.885017496 O 0.908562173 0.896506237 1.247411777 O 0.500800162 0.542273086 0.030624872 O 0.631150190 0.370460702 0.393336110 O 1.013817812 0.090927783 1.677540689 O 0.117800644 0.263301190 1.315174025 O 0.525439627 1.175302514 0.823615363 O 0.395373858 1.004177021 0.460735546 H 0.594905012 0.538432741 1.267006672 H 0.504641250 0.670733046 0.959893344 H 0.706367434 0.389441743 0.969487675 H 0.944673462 0.727818163 0.412838871 H 0.008517892 0.595974607 0.105220748 H 0.833294480 0.877540315 0.115208020 H 0.431317156 1.171710216 1.295328455 H 0.521754496 0.037481503 1.602722006 H 0.320146571 1.022181407 1.592838503 H 0.081628722 0.095012500 0.441537733 H 1.017906114 1.229316865 0.749190021 H 0.192754115 0.244696272 0.739057358 Ekin = 0.00024346 Ryd T = 22.4 K Etot = -393.60460100 second order charge density extrapolation NEW K-POINTS 0.2435637 0.1974442 0.1463366 0.5000000 0.2435791 0.1974456 -0.1463637 0.5000000 0.2435636 -0.1974454 0.1463384 0.5000000 0.2435790 -0.1974440 -0.1463619 0.5000000 extrapolated charge 96.03151, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1707.07 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.98E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1709.44 secs total energy = -393.60483544 ryd estimated scf accuracy < 0.00003951 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.12E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1711.77 secs total energy = -393.60487544 ryd estimated scf accuracy < 0.00010039 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.12E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1713.42 secs total energy = -393.60488047 ryd estimated scf accuracy < 0.00001013 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1715.07 secs total energy = -393.60488176 ryd estimated scf accuracy < 0.00000078 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.17E-10, avg # of iterations = 3.8 total cpu time spent up to now is 1717.16 secs total energy = -393.60488197 ryd estimated scf accuracy < 0.00000022 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.27E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1718.84 secs total energy = -393.60488200 ryd estimated scf accuracy < 0.00000002 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.08E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1720.83 secs total energy = -393.60488200 ryd estimated scf accuracy < 6.3E-09 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.60E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1722.95 secs total energy = -393.60488200 ryd estimated scf accuracy < 6.0E-09 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.26E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1724.70 secs total energy = -393.60488201 ryd estimated scf accuracy < 1.1E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.09E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1726.37 secs total energy = -393.60488201 ryd estimated scf accuracy < 9.3E-11 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.67E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1728.42 secs total energy = -393.60488201 ryd estimated scf accuracy < 5.9E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.13E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1730.08 secs End of self-consistent calculation ! total energy = -393.60488201 ryd estimated scf accuracy < 2.5E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00050220 0.00050842 -0.00047308 atom 2 type 1 force = 0.00002941 0.00088920 -0.00002427 atom 3 type 1 force = -0.00088521 0.00118912 0.00022202 atom 4 type 1 force = 0.00083248 -0.00100067 -0.00005159 atom 5 type 3 force = 0.00033989 0.00007922 0.00023864 atom 6 type 3 force = -0.00076667 -0.00023652 0.00033849 atom 7 type 3 force = -0.00077689 0.00022194 -0.00086453 atom 8 type 3 force = 0.00054769 -0.00013252 -0.00042742 atom 9 type 4 force = 0.00078028 -0.00098648 -0.00208535 atom 10 type 4 force = 0.00069515 -0.00021528 0.00205873 atom 11 type 4 force = -0.00023700 0.00052159 -0.00135564 atom 12 type 4 force = -0.00109284 0.00053150 0.00139081 atom 13 type 4 force = -0.00002365 -0.00090658 0.00177164 atom 14 type 4 force = -0.00039259 -0.00079280 -0.00126107 atom 15 type 4 force = 0.00040649 0.00114442 0.00216982 atom 16 type 4 force = 0.00052614 0.00057659 -0.00198258 atom 17 type 2 force = 0.00062505 0.00053923 0.00056149 atom 18 type 2 force = 0.00034570 0.00044787 0.00016413 atom 19 type 2 force = -0.00019503 0.00034647 0.00006137 atom 20 type 2 force = -0.00087433 -0.00060497 -0.00077864 atom 21 type 2 force = -0.00062330 -0.00034121 0.00037700 atom 22 type 2 force = 0.00041577 -0.00167821 0.00077041 atom 23 type 2 force = -0.00057219 0.00046447 -0.00007664 atom 24 type 2 force = -0.00041307 0.00020787 -0.00031886 atom 25 type 2 force = 0.00014650 0.00038729 -0.00004944 atom 26 type 2 force = 0.00041938 -0.00038734 0.00005742 atom 27 type 2 force = 0.00022031 -0.00041226 -0.00032878 atom 28 type 2 force = 0.00002031 -0.00036035 -0.00010407 Total force = 0.007138 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.71 0.00001232 0.00000167 -0.00000062 1.81 0.25 -0.09 0.00000167 0.00001977 0.00000131 0.25 2.91 0.19 -0.00000062 0.00000131 0.00002316 -0.09 0.19 3.41 Entering Dynamics; it = 50 time = 0.07115 pico-seconds new lattice vectors (alat unit) : 1.026654248 0.000002814 0.000053353 0.000003385 1.266246940 0.000006785 0.000087681 0.000009268 1.708294779 new unit-cell volume = 2086.6626 (a.u.)^3 new positions in cryst coord C 0.638530213 0.448993492 0.625012059 C 0.861372520 0.551357562 0.124835462 C 0.361329771 0.948899164 0.875061692 C 0.138417061 0.051638555 0.375242031 N 0.862164086 0.584965107 0.625237995 N 0.637776143 0.415425119 0.125078225 N 0.137667457 0.084865828 0.874926019 N 0.362105997 0.915725667 0.374941767 O 0.011994177 0.571914343 0.518064369 O 0.885153230 0.708032284 0.730235392 O 0.487915460 0.428285190 0.017893310 O 0.614873149 0.292592985 0.230258825 O 0.987662759 0.071794603 0.982019342 O 0.114695533 0.207927583 0.769881483 O 0.511893571 0.928243055 0.482148248 O 0.385197100 0.793089750 0.269670535 H 0.579640660 0.425308216 0.741748364 H 0.491667672 0.529771455 0.561920605 H 0.688139001 0.307596000 0.567523416 H 0.920307975 0.574786412 0.241603012 H 0.008221607 0.470670679 0.061620636 H 0.811894214 0.692969786 0.067448515 H 0.419938822 0.925534182 0.758251698 H 0.508157429 0.029632165 0.938173301 H 0.311862790 0.807349976 0.932429870 H 0.079663573 0.074920432 0.258488252 H 0.991743238 0.970813214 0.438498571 H 0.187761027 0.193199763 0.432625902 new positions in cart coord (alat unit) C 0.655606077 0.568544224 1.067741951 C 0.884344569 0.698158406 0.213305466 C 0.371040682 1.201549790 1.494889036 C 0.142139540 0.065391029 0.641031737 N 0.885201223 0.740718497 1.068140770 N 0.654787960 0.526033740 0.213707324 N 0.141413881 0.107469591 1.494639472 N 0.371793635 1.159539317 0.640536596 O 0.012361233 0.724189622 0.885011177 O 0.908812748 0.896552971 1.247509338 O 0.500923498 0.542316350 0.030595986 O 0.631283310 0.370498835 0.393384740 O 1.014074514 0.090921577 1.677631696 O 0.117820864 0.263295124 1.315192048 O 0.525583126 1.175390836 0.823684944 O 0.395490568 1.004251052 0.460702699 H 0.595157023 0.538553733 1.267158668 H 0.504823767 0.670828075 0.959955863 H 0.706531631 0.389499689 0.969536090 H 0.944861221 0.727826364 0.412782166 H 0.008447744 0.595985901 0.105269843 H 0.833542904 0.877473780 0.115269966 H 0.431201593 1.171963035 1.295346101 H 0.521784343 0.037531763 1.602703864 H 0.320259747 1.022313955 1.592887196 H 0.081809864 0.094870387 0.441578890 H 1.018219142 1.229296116 0.749144319 H 0.192804243 0.244643147 0.739063899 Ekin = 0.00024535 Ryd T = 22.0 K Etot = -393.60463666 second order charge density extrapolation NEW K-POINTS 0.2435013 0.1974324 0.1463312 0.5000000 0.2435165 0.1974340 -0.1463583 0.5000000 0.2435024 -0.1974353 0.1463333 0.5000000 0.2435176 -0.1974337 -0.1463562 0.5000000 extrapolated charge 96.03563, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1735.49 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.96E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1737.84 secs total energy = -393.60485290 ryd estimated scf accuracy < 0.00005135 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.35E-08, avg # of iterations = 3.8 total cpu time spent up to now is 1740.33 secs total energy = -393.60490216 ryd estimated scf accuracy < 0.00014230 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.35E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1742.24 secs total energy = -393.60491350 ryd estimated scf accuracy < 0.00001420 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1743.79 secs total energy = -393.60491085 ryd estimated scf accuracy < 0.00000768 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.00E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1745.77 secs total energy = -393.60491253 ryd estimated scf accuracy < 0.00000153 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1747.52 secs total energy = -393.60491275 ryd estimated scf accuracy < 0.00000034 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.51E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1749.16 secs total energy = -393.60491279 ryd estimated scf accuracy < 0.00000003 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.11E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1751.22 secs total energy = -393.60491280 ryd estimated scf accuracy < 7.1E-09 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.37E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1753.04 secs total energy = -393.60491280 ryd estimated scf accuracy < 3.1E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.22E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1754.77 secs total energy = -393.60491280 ryd estimated scf accuracy < 4.0E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.18E-13, avg # of iterations = 3.0 total cpu time spent up to now is 1756.55 secs total energy = -393.60491280 ryd estimated scf accuracy < 1.8E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.88E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1758.90 secs total energy = -393.60491280 ryd estimated scf accuracy < 2.5E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.88E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1760.65 secs End of self-consistent calculation ! total energy = -393.60491280 ryd estimated scf accuracy < 4.0E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00050576 0.00078893 0.00024362 atom 2 type 1 force = -0.00028865 -0.00000140 -0.00003232 atom 3 type 1 force = -0.00095245 0.00077445 -0.00020968 atom 4 type 1 force = 0.00067488 -0.00085192 0.00023580 atom 5 type 3 force = 0.00080833 0.00028111 0.00001433 atom 6 type 3 force = -0.00107537 -0.00028000 0.00012998 atom 7 type 3 force = -0.00132734 0.00047830 -0.00040532 atom 8 type 3 force = 0.00115568 -0.00047399 -0.00016039 atom 9 type 4 force = 0.00019793 -0.00086209 -0.00135010 atom 10 type 4 force = 0.00065527 -0.00064876 0.00148421 atom 11 type 4 force = 0.00027597 0.00045794 -0.00076740 atom 12 type 4 force = -0.00103198 0.00080877 0.00103343 atom 13 type 4 force = 0.00032400 -0.00079493 0.00124513 atom 14 type 4 force = -0.00045517 -0.00092604 -0.00104462 atom 15 type 4 force = -0.00007075 0.00100448 0.00150420 atom 16 type 4 force = 0.00057946 0.00085099 -0.00154384 atom 17 type 2 force = 0.00072243 0.00054986 -0.00003712 atom 18 type 2 force = 0.00035400 0.00041936 0.00017848 atom 19 type 2 force = -0.00016519 0.00020944 -0.00000544 atom 20 type 2 force = -0.00073657 -0.00052349 -0.00027417 atom 21 type 2 force = -0.00048808 -0.00042716 0.00025667 atom 22 type 2 force = 0.00021913 -0.00096142 0.00036784 atom 23 type 2 force = -0.00047006 0.00038213 0.00001173 atom 24 type 2 force = -0.00015992 0.00045882 -0.00011185 atom 25 type 2 force = 0.00011470 0.00042716 -0.00006439 atom 26 type 2 force = 0.00030229 -0.00029615 -0.00023899 atom 27 type 2 force = 0.00033714 -0.00038725 -0.00033471 atom 28 type 2 force = -0.00000544 -0.00045714 -0.00012507 Total force = 0.005949 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.50 0.00001121 0.00000066 -0.00000026 1.65 0.10 -0.04 0.00000066 0.00001973 0.00000096 0.10 2.90 0.14 -0.00000026 0.00000096 0.00002006 -0.04 0.14 2.95 Entering Dynamics; it = 51 time = 0.07260 pico-seconds new lattice vectors (alat unit) : 1.026927815 0.000006619 0.000052525 0.000007964 1.266335291 0.000008384 0.000086319 0.000011451 1.708371195 new unit-cell volume = 2087.4577 (a.u.)^3 new positions in cryst coord C 0.638541069 0.449007550 0.625015796 C 0.861370895 0.551356570 0.124835376 C 0.361222250 0.948969781 0.875047028 C 0.138498585 0.051554531 0.375259573 N 0.862172261 0.584967448 0.625237918 N 0.637764634 0.415422727 0.125078887 N 0.137652603 0.084870222 0.874923734 N 0.362118210 0.915721518 0.374940995 O 0.012000206 0.571890922 0.518037511 O 0.885176648 0.708013048 0.730267039 O 0.487926058 0.428298660 0.017876875 O 0.614839108 0.292614930 0.230279172 O 0.987672034 0.071776957 0.982039615 O 0.114681040 0.207903633 0.769861680 O 0.511890946 0.928267281 0.482174862 O 0.385217081 0.793113744 0.269638844 H 0.579810719 0.425412397 0.741737293 H 0.491750797 0.529850863 0.561945914 H 0.688100543 0.307634249 0.567521991 H 0.920171753 0.574707656 0.241576956 H 0.008119671 0.470595575 0.061652408 H 0.811942498 0.692795877 0.067496585 H 0.419671788 0.925710586 0.758256613 H 0.508118044 0.029737035 0.938156977 H 0.311893140 0.807443834 0.932419293 H 0.079798259 0.074812883 0.258420259 H 0.991845394 0.970720116 0.438438646 H 0.187759308 0.193109647 0.432607680 new positions in cart coord (alat unit) C 0.655793111 0.568605490 1.067796285 C 0.884580897 0.698209413 0.213315026 C 0.371032267 1.201726335 1.494932066 C 0.142260852 0.065290536 0.641090352 N 0.885447305 0.740777790 1.068188638 N 0.654952347 0.526070113 0.213718149 N 0.141435486 0.107485086 1.494702447 N 0.371908920 1.159617165 0.640565092 O 0.012372616 0.724211669 0.885005787 O 0.909081195 0.896596131 1.247619603 O 0.501069795 0.542373142 0.030569558 O 0.631417589 0.370555319 0.393437052 O 1.014353224 0.090911477 1.677740669 O 0.117837259 0.263285282 1.315217285 O 0.525724065 1.175506527 0.823768315 O 0.395619727 1.004353561 0.460670117 H 0.595491169 0.538727063 1.267196647 H 0.505045297 0.670978537 0.960042483 H 0.706681025 0.389579159 0.969576944 H 0.944975397 0.727781444 0.412756262 H 0.008347386 0.595932544 0.105329569 H 0.833817679 0.877318016 0.115357677 H 0.431045456 1.172271444 1.295413560 H 0.521881770 0.037671163 1.602747295 H 0.320378657 1.022507363 1.592941413 H 0.081969954 0.094741681 0.441482546 H 1.018599199 1.229268726 0.749076189 H 0.192854136 0.244547758 0.739065980 Ekin = 0.00013365 Ryd T = 21.5 K Etot = -393.60477915 second order charge density extrapolation NEW K-POINTS 0.2434358 0.1974176 0.1463246 0.5000000 0.2434508 0.1974195 -0.1463518 0.5000000 0.2434384 -0.1974226 0.1463272 0.5000000 0.2434533 -0.1974206 -0.1463492 0.5000000 extrapolated charge 96.03979, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1766.07 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.45E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1768.42 secs total energy = -393.60487767 ryd estimated scf accuracy < 0.00004489 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.68E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1770.79 secs total energy = -393.60493746 ryd estimated scf accuracy < 0.00014653 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.68E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1772.45 secs total energy = -393.60494293 ryd estimated scf accuracy < 0.00001934 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1773.80 secs total energy = -393.60494206 ryd estimated scf accuracy < 0.00000420 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.38E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1775.64 secs total energy = -393.60494345 ryd estimated scf accuracy < 0.00000011 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1777.61 secs total energy = -393.60494346 ryd estimated scf accuracy < 0.00000006 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.00E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1779.40 secs total energy = -393.60494346 ryd estimated scf accuracy < 0.00000004 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.65E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1781.13 secs total energy = -393.60494346 ryd estimated scf accuracy < 8.0E-09 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.33E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1782.93 secs total energy = -393.60494346 ryd estimated scf accuracy < 2.7E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.77E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1784.60 secs total energy = -393.60494346 ryd estimated scf accuracy < 2.9E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.98E-13, avg # of iterations = 3.0 total cpu time spent up to now is 1786.45 secs total energy = -393.60494346 ryd estimated scf accuracy < 2.2E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.25E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1788.48 secs total energy = -393.60494346 ryd estimated scf accuracy < 1.2E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.30E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1790.29 secs End of self-consistent calculation ! total energy = -393.60494346 ryd estimated scf accuracy < 3.4E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00086285 0.00124538 -0.00010919 atom 2 type 1 force = -0.00050445 -0.00152440 0.00022609 atom 3 type 1 force = -0.00042907 0.00130971 0.00043348 atom 4 type 1 force = 0.00041671 -0.00073383 -0.00099120 atom 5 type 3 force = 0.00123537 0.00037105 -0.00022358 atom 6 type 3 force = -0.00126892 -0.00029926 0.00000102 atom 7 type 3 force = -0.00176435 0.00062178 -0.00005501 atom 8 type 3 force = 0.00166334 -0.00073876 0.00009535 atom 9 type 4 force = -0.00035712 -0.00069499 -0.00062319 atom 10 type 4 force = 0.00064759 -0.00102250 0.00094199 atom 11 type 4 force = 0.00062856 0.00038091 -0.00032832 atom 12 type 4 force = -0.00099840 0.00104022 0.00070796 atom 13 type 4 force = 0.00060601 -0.00064318 0.00077684 atom 14 type 4 force = -0.00055345 -0.00101142 -0.00081673 atom 15 type 4 force = -0.00046208 0.00082019 0.00086897 atom 16 type 4 force = 0.00066034 0.00110629 -0.00109850 atom 17 type 2 force = 0.00048646 0.00038787 0.00038750 atom 18 type 2 force = 0.00032902 0.00036675 0.00019576 atom 19 type 2 force = -0.00014712 0.00010665 -0.00004416 atom 20 type 2 force = -0.00050807 -0.00038336 0.00021712 atom 21 type 2 force = -0.00035311 -0.00044299 0.00019537 atom 22 type 2 force = -0.00009541 0.00029968 -0.00030789 atom 23 type 2 force = -0.00018771 0.00018239 -0.00047537 atom 24 type 2 force = -0.00062756 0.00017405 -0.00045724 atom 25 type 2 force = 0.00002456 0.00019275 0.00002723 atom 26 type 2 force = 0.00048916 -0.00035155 0.00058406 atom 27 type 2 force = 0.00016860 -0.00050633 -0.00015607 atom 28 type 2 force = 0.00003824 -0.00025309 0.00002771 Total force = 0.006110 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.38 0.00001031 -0.00000040 -0.00000085 1.52 -0.06 -0.12 -0.00000040 0.00002048 0.00000011 -0.06 3.01 0.02 -0.00000085 0.00000011 0.00001766 -0.12 0.02 2.60 Entering Dynamics; it = 52 time = 0.07405 pico-seconds new lattice vectors (alat unit) : 1.027213042 0.000005144 0.000051043 0.000006189 1.266442400 0.000010056 0.000083884 0.000013735 1.708459597 new unit-cell volume = 2088.3221 (a.u.)^3 new positions in cryst coord C 0.638559452 0.449029017 0.625014142 C 0.861366621 0.551345130 0.124836661 C 0.361189530 0.949054448 0.875068219 C 0.138520854 0.051522020 0.375225790 N 0.862188968 0.584971483 0.625235985 N 0.637744179 0.415418837 0.125078807 N 0.137625229 0.084878041 0.874923477 N 0.362141834 0.915712967 0.374941968 O 0.011980921 0.571861591 0.518018372 O 0.885205088 0.707976208 0.730291643 O 0.487951526 0.428310942 0.017869258 O 0.614799762 0.292648480 0.230295800 O 0.987696211 0.071756508 0.982057750 O 0.114659603 0.207871883 0.769842856 O 0.511869485 0.928297430 0.482198273 O 0.385245116 0.793152017 0.269611104 H 0.579967715 0.425514432 0.741818629 H 0.491866474 0.529955233 0.561987659 H 0.688040325 0.307668503 0.567510677 H 0.920016013 0.574611807 0.241622800 H 0.008000901 0.470472116 0.061692110 H 0.811932732 0.692824333 0.067480975 H 0.419605587 0.925764104 0.758143181 H 0.507996737 0.029758841 0.938103784 H 0.311908813 0.807550567 0.932431705 H 0.079874327 0.074769537 0.258480815 H 0.991908397 0.970557919 0.438403699 H 0.187779889 0.193005792 0.432617834 new positions in cart coord (alat unit) C 0.655991805 0.568681256 1.067848518 C 0.884820911 0.698252996 0.213327902 C 0.371097874 1.201936671 1.495046676 C 0.142322222 0.065255537 0.641065691 N 0.885707820 0.740845712 1.068240311 N 0.655112202 0.526109028 0.213728818 N 0.141444347 0.107505875 1.494779290 N 0.372033934 1.159704741 0.640600897 O 0.012353951 0.724236943 0.885019821 O 0.909359852 0.896625672 1.247726069 O 0.501234321 0.542433893 0.030558118 O 0.631551463 0.370628769 0.393485393 O 1.014657252 0.090894054 1.677857124 O 0.117845704 0.263268930 1.315253358 O 0.525845205 1.175644482 0.823851729 O 0.395756332 1.004487029 0.460647319 H 0.595815261 0.538902692 1.267401037 H 0.505302079 0.671168027 0.960163644 H 0.706813505 0.389655772 0.969607276 H 0.945076272 0.727720808 0.412855530 H 0.008226717 0.595826725 0.105403617 H 0.834037841 0.877427214 0.115336930 H 0.431093658 1.172439486 1.295287721 H 0.521899750 0.037703357 1.602738641 H 0.320480015 1.022730690 1.593045936 H 0.082070095 0.094695273 0.441608857 H 1.018944024 1.229166825 0.749055398 H 0.192927435 0.244437627 0.739121616 Ekin = 0.00015873 Ryd T = 21.1 K Etot = -393.60478473 second order charge density extrapolation NEW K-POINTS 0.2433687 0.1974010 0.1463171 0.5000000 0.2433833 0.1974033 -0.1463442 0.5000000 0.2433707 -0.1974057 0.1463203 0.5000000 0.2433852 -0.1974034 -0.1463410 0.5000000 extrapolated charge 96.04256, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1795.71 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.45E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1798.09 secs total energy = -393.60489271 ryd estimated scf accuracy < 0.00005678 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.91E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1800.44 secs total energy = -393.60496440 ryd estimated scf accuracy < 0.00016946 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.91E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1802.09 secs total energy = -393.60496901 ryd estimated scf accuracy < 0.00002144 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1803.74 secs total energy = -393.60497178 ryd estimated scf accuracy < 0.00000104 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1805.53 secs total energy = -393.60497194 ryd estimated scf accuracy < 0.00000014 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1807.54 secs total energy = -393.60497193 ryd estimated scf accuracy < 0.00000013 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 3.8 total cpu time spent up to now is 1809.23 secs total energy = -393.60497195 ryd estimated scf accuracy < 0.00000002 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.13E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1811.36 secs total energy = -393.60497195 ryd estimated scf accuracy < 7.2E-09 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.46E-12, avg # of iterations = 3.8 total cpu time spent up to now is 1813.07 secs total energy = -393.60497195 ryd estimated scf accuracy < 2.7E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.85E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1814.79 secs total energy = -393.60497195 ryd estimated scf accuracy < 6.6E-11 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.90E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1817.04 secs total energy = -393.60497195 ryd estimated scf accuracy < 2.3E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.40E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1818.96 secs End of self-consistent calculation ! total energy = -393.60497195 ryd estimated scf accuracy < 7.7E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00099652 0.00143599 0.00063060 atom 2 type 1 force = -0.00095821 -0.00141915 0.00029721 atom 3 type 1 force = -0.00058936 0.00076218 -0.00150459 atom 4 type 1 force = 0.00051447 -0.00144817 0.00035447 atom 5 type 3 force = 0.00138854 0.00026319 -0.00037123 atom 6 type 3 force = -0.00128572 -0.00016184 -0.00008510 atom 7 type 3 force = -0.00174463 0.00067699 0.00012371 atom 8 type 3 force = 0.00170577 -0.00062353 0.00005613 atom 9 type 4 force = -0.00061437 -0.00052123 -0.00020709 atom 10 type 4 force = 0.00068703 -0.00120042 0.00060208 atom 11 type 4 force = 0.00075297 0.00030211 -0.00012734 atom 12 type 4 force = -0.00098363 0.00113204 0.00053971 atom 13 type 4 force = 0.00074105 -0.00051852 0.00043843 atom 14 type 4 force = -0.00067840 -0.00108414 -0.00062644 atom 15 type 4 force = -0.00076692 0.00064094 0.00041198 atom 16 type 4 force = 0.00077367 0.00120447 -0.00077551 atom 17 type 2 force = 0.00054561 0.00036289 -0.00025623 atom 18 type 2 force = 0.00017613 0.00036339 0.00015444 atom 19 type 2 force = -0.00013800 0.00007411 -0.00003343 atom 20 type 2 force = -0.00044909 -0.00030299 -0.00000169 atom 21 type 2 force = -0.00024592 -0.00034604 0.00015455 atom 22 type 2 force = 0.00009845 -0.00014820 -0.00007277 atom 23 type 2 force = -0.00057323 0.00036252 0.00096989 atom 24 type 2 force = -0.00007649 0.00063387 -0.00005745 atom 25 type 2 force = -0.00000951 0.00002575 0.00008255 atom 26 type 2 force = 0.00024868 -0.00020884 -0.00039799 atom 27 type 2 force = 0.00051183 -0.00016233 -0.00039733 atom 28 type 2 force = -0.00002723 -0.00009502 0.00009844 Total force = 0.006295 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.15 0.00000956 -0.00000042 0.00000019 1.41 -0.06 0.03 -0.00000042 0.00001983 0.00000024 -0.06 2.92 0.04 0.00000019 0.00000024 0.00001438 0.03 0.04 2.12 Entering Dynamics; it = 53 time = 0.07550 pico-seconds new lattice vectors (alat unit) : 1.027509069 0.000004746 0.000051315 0.000005711 1.266567680 0.000011904 0.000084331 0.000016259 1.708557763 new unit-cell volume = 2089.2506 (a.u.)^3 new positions in cryst coord C 0.638583161 0.449056757 0.625023713 C 0.861350460 0.551326571 0.124839619 C 0.361176789 0.949066985 0.875047331 C 0.138534955 0.051489266 0.375232709 N 0.862215395 0.584975419 0.625231657 N 0.637714520 0.415415939 0.125077566 N 0.137586165 0.084890409 0.874925273 N 0.362178081 0.915702334 0.374942656 O 0.011943787 0.571836338 0.518011154 O 0.885239046 0.707927850 0.730309357 O 0.487984519 0.428321592 0.017866033 O 0.614754938 0.292690529 0.230310533 O 0.987733378 0.071735558 0.982070741 O 0.114629759 0.207833226 0.769826438 O 0.511827486 0.928325568 0.482211472 O 0.385283276 0.793200253 0.269588315 H 0.580124689 0.425598364 0.741768178 H 0.491954722 0.530107547 0.562035260 H 0.687961824 0.307702393 0.567499302 H 0.919810556 0.574499740 0.241620177 H 0.007866710 0.470317908 0.061743212 H 0.811940680 0.692812576 0.067481141 H 0.419571424 0.925780789 0.758185687 H 0.507993227 0.029849521 0.938102010 H 0.311901098 0.807563788 0.932469252 H 0.079882511 0.074763172 0.258459575 H 0.992060396 0.970524844 0.438332950 H 0.187757375 0.192947601 0.432664930 new positions in cart coord (alat unit) C 0.656205262 0.568773967 1.067927232 C 0.885059085 0.698298533 0.213346464 C 0.371191639 1.202073510 1.495098741 C 0.142377860 0.065221399 0.641114480 N 0.885990204 0.740925217 1.068295609 N 0.655270373 0.526157463 0.213739916 N 0.141445300 0.107534326 1.494868438 N 0.372178111 1.159806795 0.640640671 O 0.012319299 0.724277903 0.885059398 O 0.909656778 0.896654610 1.247829574 O 0.501412471 0.542500892 0.030555289 O 0.631687367 0.370719026 0.393533880 O 1.014988232 0.090878594 1.677976127 O 0.117849224 0.263247907 1.315301293 O 0.525953350 1.175797430 0.823923468 O 0.395909324 1.004648016 0.460636421 H 0.596148363 0.539063946 1.267388614 H 0.505538362 0.671428559 0.960301261 H 0.706936627 0.389738398 0.969644303 H 0.945137344 0.727651097 0.412876068 H 0.008091009 0.595690503 0.105497847 H 0.834286059 0.877498967 0.115345338 H 0.431182668 1.172578344 1.295436591 H 0.522046929 0.037824102 1.602827894 H 0.320564454 1.022850834 1.593203198 H 0.082102227 0.094697199 0.441598102 H 1.019393560 1.229247235 0.748979624 H 0.192959994 0.244389121 0.739244956 Ekin = 0.00015825 Ryd T = 20.7 K Etot = -393.60481371 second order charge density extrapolation NEW K-POINTS 0.2432986 0.1973814 0.1463084 0.5000000 0.2433133 0.1973841 -0.1463361 0.5000000 0.2433005 -0.1973863 0.1463121 0.5000000 0.2433151 -0.1973836 -0.1463324 0.5000000 extrapolated charge 96.04514, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1824.38 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.13E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1826.75 secs total energy = -393.60491070 ryd estimated scf accuracy < 0.00006343 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.61E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1829.09 secs total energy = -393.60499134 ryd estimated scf accuracy < 0.00019496 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.61E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1830.74 secs total energy = -393.60499693 ryd estimated scf accuracy < 0.00002467 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.57E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1832.37 secs total energy = -393.60499980 ryd estimated scf accuracy < 0.00000136 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1834.28 secs total energy = -393.60500011 ryd estimated scf accuracy < 0.00000008 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.61E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1836.39 secs total energy = -393.60500011 ryd estimated scf accuracy < 0.00000009 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.61E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1838.13 secs total energy = -393.60500012 ryd estimated scf accuracy < 0.00000002 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.30E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1840.08 secs total energy = -393.60500012 ryd estimated scf accuracy < 3.9E-09 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.03E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1841.86 secs total energy = -393.60500013 ryd estimated scf accuracy < 1.9E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.99E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1843.56 secs total energy = -393.60500013 ryd estimated scf accuracy < 7.5E-11 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.76E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1845.72 secs total energy = -393.60500013 ryd estimated scf accuracy < 1.1E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.20E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1847.70 secs End of self-consistent calculation ! total energy = -393.60500013 ryd estimated scf accuracy < 6.7E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00122899 0.00187406 -0.00025680 atom 2 type 1 force = -0.00144922 -0.00168133 -0.00003056 atom 3 type 1 force = -0.00062501 0.00102612 -0.00024920 atom 4 type 1 force = 0.00111226 -0.00108463 -0.00036758 atom 5 type 3 force = 0.00127083 0.00003617 -0.00033356 atom 6 type 3 force = -0.00120832 0.00000826 -0.00009833 atom 7 type 3 force = -0.00134964 0.00034953 0.00006475 atom 8 type 3 force = 0.00140774 -0.00035414 0.00002073 atom 9 type 4 force = -0.00061930 -0.00039694 -0.00011390 atom 10 type 4 force = 0.00073192 -0.00122274 0.00045750 atom 11 type 4 force = 0.00074786 0.00023734 -0.00007691 atom 12 type 4 force = -0.00097707 0.00116207 0.00044261 atom 13 type 4 force = 0.00077204 -0.00038734 0.00028456 atom 14 type 4 force = -0.00078321 -0.00106306 -0.00050715 atom 15 type 4 force = -0.00076970 0.00048467 0.00024446 atom 16 type 4 force = 0.00086340 0.00121643 -0.00061716 atom 17 type 2 force = 0.00025957 0.00019272 0.00055123 atom 18 type 2 force = 0.00029610 0.00016912 0.00024184 atom 19 type 2 force = -0.00014660 0.00014100 -0.00003790 atom 20 type 2 force = -0.00020683 -0.00014089 0.00036280 atom 21 type 2 force = -0.00015706 -0.00021496 0.00011944 atom 22 type 2 force = 0.00020710 -0.00031394 -0.00002102 atom 23 type 2 force = -0.00046656 0.00028141 0.00037921 atom 24 type 2 force = -0.00059253 0.00028325 -0.00039325 atom 25 type 2 force = 0.00012792 0.00038172 -0.00013921 atom 26 type 2 force = 0.00044265 -0.00024851 0.00001575 atom 27 type 2 force = -0.00005940 -0.00055913 0.00004636 atom 28 type 2 force = -0.00005794 -0.00017625 0.00001128 Total force = 0.006036 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 2.06 0.00000885 -0.00000014 -0.00000070 1.30 -0.02 -0.10 -0.00000014 0.00001860 0.00000010 -0.02 2.74 0.02 -0.00000070 0.00000010 0.00001463 -0.10 0.02 2.15 Entering Dynamics; it = 54 time = 0.07696 pico-seconds new lattice vectors (alat unit) : 1.027815105 0.000004220 0.000050770 0.000005077 1.266710005 0.000013822 0.000083435 0.000018879 1.708665863 new unit-cell volume = 2090.2400 (a.u.)^3 new positions in cryst coord C 0.638614571 0.449095747 0.625019067 C 0.861320281 0.551298488 0.124838977 C 0.361158167 0.949092045 0.875043909 C 0.138568631 0.051463670 0.375225575 N 0.862250886 0.584976025 0.625226049 N 0.637676474 0.415416315 0.125075688 N 0.137536316 0.084900683 0.874926687 N 0.362225170 0.915692896 0.374943051 O 0.011898930 0.571813043 0.518006233 O 0.885279818 0.707872471 0.730324631 O 0.488023036 0.428331481 0.017863673 O 0.614704182 0.292739680 0.230324352 O 0.987780028 0.071716644 0.982081014 O 0.114590520 0.207790055 0.769811232 O 0.511775435 0.928352105 0.482221348 O 0.385331185 0.793255066 0.269567788 H 0.580150758 0.425614676 0.741815453 H 0.492115193 0.530178403 0.562114095 H 0.687886138 0.307762386 0.567487482 H 0.919731761 0.574455969 0.241711564 H 0.007718947 0.470153391 0.061811429 H 0.811969888 0.692776631 0.067479969 H 0.419471299 0.925829582 0.758229728 H 0.507897469 0.029878764 0.938063852 H 0.311911234 0.807587603 0.932461913 H 0.079934493 0.074740405 0.258464661 H 0.992044550 0.970470271 0.438340325 H 0.187726840 0.192872279 0.432667576 new positions in cart coord (alat unit) C 0.656432131 0.568888571 1.067987374 C 0.885291210 0.698341302 0.213359447 C 0.371281648 1.202242433 1.495189111 C 0.142454500 0.065197214 0.641142878 N 0.886289620 0.741010425 1.068354269 N 0.655426057 0.526217055 0.213750675 N 0.141435333 0.107561642 1.494965518 N 0.372336434 1.159925959 0.640683439 O 0.012276023 0.724331133 0.885108074 O 0.909968498 0.896686665 1.247935496 O 0.501601113 0.542574169 0.030553746 O 0.631822947 0.370823224 0.393582612 O 1.015337537 0.090866900 1.678099444 O 0.117843152 0.263224758 1.315358862 O 0.526055470 1.175964163 0.823993970 O 0.396075731 1.004830843 0.460631804 H 0.596351767 0.539146821 1.267550079 H 0.505853021 0.671594976 0.960497478 H 0.707068674 0.389859310 0.969685666 H 0.945337281 0.727677568 0.413058933 H 0.007941195 0.595549204 0.105621969 H 0.834564063 0.877551791 0.115351518 H 0.431206901 1.172773679 1.295595346 H 0.522103109 0.037867582 1.602863880 H 0.320668978 1.022998217 1.593292837 H 0.082179824 0.094679636 0.441634834 H 1.019679873 1.229316863 0.749040930 H 0.192985561 0.244322206 0.739296513 Ekin = 0.00016431 Ryd T = 20.4 K Etot = -393.60483581 second order charge density extrapolation NEW K-POINTS 0.2432264 0.1973591 0.1462989 0.5000000 0.2432408 0.1973623 -0.1463270 0.5000000 0.2432280 -0.1973642 0.1463033 0.5000000 0.2432424 -0.1973610 -0.1463227 0.5000000 extrapolated charge 96.04767, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1853.23 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.85E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1855.60 secs total energy = -393.60492897 ryd estimated scf accuracy < 0.00006927 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.22E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1857.93 secs total energy = -393.60501850 ryd estimated scf accuracy < 0.00021726 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.22E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1859.58 secs total energy = -393.60502660 ryd estimated scf accuracy < 0.00002780 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.90E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1861.03 secs total energy = -393.60502692 ryd estimated scf accuracy < 0.00000462 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.81E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1862.86 secs total energy = -393.60502801 ryd estimated scf accuracy < 0.00000011 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1864.90 secs total energy = -393.60502805 ryd estimated scf accuracy < 0.00000002 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1867.05 secs total energy = -393.60502805 ryd estimated scf accuracy < 0.00000005 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1868.90 secs total energy = -393.60502805 ryd estimated scf accuracy < 1.6E-09 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.64E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1870.97 secs total energy = -393.60502805 ryd estimated scf accuracy < 6.3E-10 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.57E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1872.74 secs total energy = -393.60502805 ryd estimated scf accuracy < 1.2E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.27E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1874.51 secs End of self-consistent calculation ! total energy = -393.60502805 ryd estimated scf accuracy < 5.6E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00149714 0.00168712 0.00078318 atom 2 type 1 force = -0.00146326 -0.00175217 0.00100445 atom 3 type 1 force = -0.00120646 0.00105677 0.00016114 atom 4 type 1 force = 0.00072951 -0.00171357 -0.00005790 atom 5 type 3 force = 0.00098721 -0.00016432 -0.00015024 atom 6 type 3 force = -0.00101999 0.00018076 0.00004586 atom 7 type 3 force = -0.00087328 0.00005422 0.00002698 atom 8 type 3 force = 0.00090311 -0.00004429 -0.00005014 atom 9 type 4 force = -0.00050539 -0.00030580 -0.00014354 atom 10 type 4 force = 0.00078885 -0.00121819 0.00035285 atom 11 type 4 force = 0.00066208 0.00019141 -0.00011692 atom 12 type 4 force = -0.00098734 0.00116103 0.00036783 atom 13 type 4 force = 0.00065407 -0.00026871 0.00025162 atom 14 type 4 force = -0.00087744 -0.00104009 -0.00042593 atom 15 type 4 force = -0.00063476 0.00034699 0.00023547 atom 16 type 4 force = 0.00095872 0.00116561 -0.00054073 atom 17 type 2 force = 0.00050916 0.00029363 -0.00010198 atom 18 type 2 force = -0.00019076 0.00046815 -0.00012873 atom 19 type 2 force = -0.00008593 0.00004903 -0.00010738 atom 20 type 2 force = -0.00045916 -0.00023906 -0.00058936 atom 21 type 2 force = -0.00000848 -0.00014219 0.00002706 atom 22 type 2 force = 0.00025765 -0.00034938 -0.00004973 atom 23 type 2 force = -0.00030947 0.00019311 -0.00017654 atom 24 type 2 force = -0.00043536 0.00040982 -0.00022974 atom 25 type 2 force = 0.00015040 0.00047474 -0.00016397 atom 26 type 2 force = 0.00045858 -0.00025560 -0.00003486 atom 27 type 2 force = 0.00047648 -0.00028073 -0.00030562 atom 28 type 2 force = 0.00002408 0.00004170 0.00011689 Total force = 0.005999 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.98 0.00000848 -0.00000049 -0.00000034 1.25 -0.07 -0.05 -0.00000049 0.00001835 0.00000040 -0.07 2.70 0.06 -0.00000034 0.00000040 0.00001363 -0.05 0.06 2.00 Entering Dynamics; it = 55 time = 0.07841 pico-seconds new lattice vectors (alat unit) : 1.028130737 0.000003236 0.000049964 0.000003893 1.266869153 0.000016019 0.000082110 0.000021879 1.708783216 new unit-cell volume = 2091.2882 (a.u.)^3 new positions in cryst coord C 0.638658842 0.449135724 0.625033761 C 0.861284337 0.551263464 0.124854687 C 0.361122884 0.949116604 0.875047022 C 0.138590432 0.051420292 0.375224763 N 0.862292751 0.584970116 0.625222306 N 0.637632654 0.415422833 0.125076987 N 0.137479748 0.084903272 0.874927727 N 0.362278834 0.915691040 0.374941179 O 0.011851329 0.571789565 0.517998000 O 0.885328529 0.707811318 0.730337709 O 0.488065384 0.428341433 0.017859115 O 0.614646473 0.292794910 0.230337287 O 0.987831662 0.071699422 0.982093041 O 0.114541760 0.207743145 0.769797026 O 0.511718724 0.928377322 0.482234115 O 0.385390423 0.793313533 0.269547691 H 0.580215101 0.425644222 0.741801800 H 0.492096633 0.530203440 0.562106169 H 0.687829579 0.307787871 0.567443304 H 0.919705346 0.574445243 0.241685016 H 0.007708643 0.469960595 0.061837809 H 0.812026333 0.692714927 0.067473223 H 0.419389029 0.925871433 0.758195113 H 0.507781492 0.029971103 0.938027776 H 0.311935315 0.807649601 0.932446108 H 0.080029914 0.074697246 0.258459807 H 0.992103146 0.970450107 0.438317640 H 0.187729353 0.192876804 0.432672028 new positions in cart coord (alat unit) C 0.656677856 0.569011936 1.068086305 C 0.885525298 0.698384197 0.213401457 C 0.371357083 1.202426862 1.495298911 C 0.142520093 0.065151440 0.641185526 N 0.886603296 0.741097065 1.068421837 N 0.655581618 0.526291172 0.213767969 N 0.141419326 0.107580923 1.495070044 N 0.372504356 1.160070109 0.640725963 O 0.012229474 0.724393934 0.885156039 O 0.910296197 0.896723169 1.248044391 O 0.501798156 0.542654518 0.030548603 O 0.631956984 0.370939869 0.393631891 O 1.015701014 0.090858470 1.678234609 O 0.117827921 0.263200596 1.315425289 O 0.526156960 1.176144798 0.824074001 O 0.396256961 1.005031589 0.460630533 H 0.596599546 0.539253643 1.267614273 H 0.505987892 0.671712274 0.960550668 H 0.707226524 0.389941600 0.969676891 H 0.945599417 0.727755222 0.413042452 H 0.007932400 0.595379959 0.105675323 H 0.834877469 0.877583277 0.115348780 H 0.431252611 1.172975904 1.295626869 H 0.522142898 0.037991632 1.602911970 H 0.320789993 1.023207777 1.593376783 H 0.082302727 0.094637551 0.441656975 H 1.020051507 1.229446105 0.749054942 H 0.193046595 0.244359748 0.739355169 Ekin = 0.00018213 Ryd T = 20.0 K Etot = -393.60484592 second order charge density extrapolation NEW K-POINTS 0.2431520 0.1973343 0.1462887 0.5000000 0.2431662 0.1973380 -0.1463171 0.5000000 0.2431532 -0.1973395 0.1462938 0.5000000 0.2431675 -0.1973358 -0.1463121 0.5000000 extrapolated charge 96.05016, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1879.94 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.75E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1882.30 secs total energy = -393.60494654 ryd estimated scf accuracy < 0.00007775 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.10E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1884.65 secs total energy = -393.60504653 ryd estimated scf accuracy < 0.00023913 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.10E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1886.29 secs total energy = -393.60505565 ryd estimated scf accuracy < 0.00003046 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.17E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1887.71 secs total energy = -393.60505592 ryd estimated scf accuracy < 0.00000535 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.57E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1889.54 secs total energy = -393.60505704 ryd estimated scf accuracy < 0.00000022 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.29E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1891.54 secs total energy = -393.60505707 ryd estimated scf accuracy < 0.00000004 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.58E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1893.65 secs total energy = -393.60505708 ryd estimated scf accuracy < 0.00000007 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.58E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1895.35 secs total energy = -393.60505709 ryd estimated scf accuracy < 4.0E-09 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.21E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1897.17 secs total energy = -393.60505709 ryd estimated scf accuracy < 1.1E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.14E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1898.90 secs total energy = -393.60505709 ryd estimated scf accuracy < 2.1E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.16E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1900.72 secs total energy = -393.60505709 ryd estimated scf accuracy < 1.3E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.33E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1902.89 secs End of self-consistent calculation ! total energy = -393.60505709 ryd estimated scf accuracy < 5.6E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00122776 0.00163306 -0.00002215 atom 2 type 1 force = -0.00097107 -0.00240121 0.00024468 atom 3 type 1 force = -0.00126733 0.00141510 -0.00044650 atom 4 type 1 force = 0.00109857 -0.00129618 0.00003811 atom 5 type 3 force = 0.00060007 -0.00031599 -0.00006842 atom 6 type 3 force = -0.00073901 0.00034810 0.00018914 atom 7 type 3 force = -0.00042229 -0.00018601 -0.00008082 atom 8 type 3 force = 0.00041454 0.00018369 -0.00004049 atom 9 type 4 force = -0.00040047 -0.00022922 -0.00016151 atom 10 type 4 force = 0.00085318 -0.00120222 0.00029890 atom 11 type 4 force = 0.00060757 0.00016936 -0.00013824 atom 12 type 4 force = -0.00100818 0.00113326 0.00034510 atom 13 type 4 force = 0.00048957 -0.00016845 0.00026671 atom 14 type 4 force = -0.00095255 -0.00104303 -0.00031974 atom 15 type 4 force = -0.00048711 0.00022797 0.00020116 atom 16 type 4 force = 0.00104061 0.00114932 -0.00046454 atom 17 type 2 force = 0.00049359 0.00027258 0.00009797 atom 18 type 2 force = 0.00032209 0.00027661 0.00021390 atom 19 type 2 force = -0.00011806 0.00038775 0.00013797 atom 20 type 2 force = -0.00045698 -0.00024444 -0.00029011 atom 21 type 2 force = -0.00068707 0.00038431 0.00045525 atom 22 type 2 force = 0.00026873 -0.00033624 -0.00012624 atom 23 type 2 force = -0.00041299 0.00023672 0.00022454 atom 24 type 2 force = -0.00039528 0.00038716 -0.00018868 atom 25 type 2 force = 0.00009126 0.00024379 -0.00000403 atom 26 type 2 force = 0.00044701 -0.00025977 -0.00001215 atom 27 type 2 force = 0.00046059 -0.00036492 -0.00024607 atom 28 type 2 force = -0.00009674 -0.00040109 -0.00010375 Total force = 0.005798 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.83 0.00000703 0.00000010 -0.00000026 1.03 0.01 -0.04 0.00000010 0.00001724 -0.00000039 0.01 2.54 -0.06 -0.00000026 -0.00000039 0.00001302 -0.04 -0.06 1.92 Entering Dynamics; it = 56 time = 0.07986 pico-seconds new lattice vectors (alat unit) : 1.028454344 0.000003397 0.000048958 0.000004088 1.267044120 0.000014924 0.000080458 0.000020385 1.708909416 new unit-cell volume = 2092.3899 (a.u.)^3 new positions in cryst coord C 0.638708056 0.449189291 0.625032548 C 0.861256538 0.551205474 0.124858387 C 0.361084539 0.949151731 0.875038392 C 0.138635393 0.051378171 0.375225772 N 0.862332654 0.584952630 0.625219582 N 0.637590346 0.415439365 0.125083689 N 0.137432734 0.084885826 0.874922106 N 0.362325223 0.915708356 0.374938397 O 0.011802293 0.571766643 0.517985941 O 0.885385950 0.707745524 0.730349820 O 0.488111094 0.428351812 0.017852797 O 0.614580955 0.292854839 0.230350824 O 0.987883799 0.071684818 0.982110356 O 0.114484079 0.207691800 0.769785417 O 0.511658306 0.928400368 0.482249290 O 0.385460255 0.793376243 0.269528919 H 0.580322110 0.425692051 0.741816578 H 0.492131629 0.530219491 0.562120165 H 0.687813785 0.307833154 0.567456479 H 0.919622727 0.574409278 0.241656359 H 0.007664213 0.469982722 0.061855311 H 0.812108693 0.692631576 0.067449213 H 0.419301168 0.925912129 0.758227275 H 0.507626184 0.030094933 0.937983311 H 0.311972727 0.807729838 0.932446655 H 0.080167782 0.074632014 0.258457767 H 0.992198908 0.970387202 0.438287327 H 0.187721555 0.192851337 0.432666109 new positions in cart coord (alat unit) C 0.656934199 0.569157561 1.068161981 C 0.885775326 0.698407126 0.213422066 C 0.371433247 1.202636183 1.495393191 C 0.142610572 0.065106530 0.641234408 N 0.886922459 0.741176465 1.068494578 N 0.655744323 0.526384720 0.213794109 N 0.141414033 0.107572389 1.495170621 N 0.372668859 1.160251762 0.640767162 O 0.012182133 0.724464162 0.885200162 O 0.910640682 0.896762701 1.248155594 O 0.502003162 0.542742667 0.030539104 O 0.632088184 0.371066785 0.393683152 O 1.016072696 0.090851204 1.678387070 O 0.117804433 0.263170755 1.315502251 O 0.526259804 1.176335796 0.824159258 O 0.396453202 1.005249507 0.460631219 H 0.596896220 0.539387703 1.267732101 H 0.506182306 0.671824619 0.960644449 H 0.707431990 0.390052092 0.969769989 H 0.945811779 0.727809948 0.413022423 H 0.007889191 0.595490131 0.105712512 H 0.835224971 0.877598900 0.115314692 H 0.431296898 1.173188400 1.295776077 H 0.522145946 0.038152453 1.602953813 H 0.320928031 1.023449410 1.593494197 H 0.082470004 0.094567596 0.441685951 H 1.020470507 1.229535704 0.749056399 H 0.193098648 0.244360610 0.739399257 Ekin = 0.00020206 Ryd T = 19.6 K Etot = -393.60485503 second order charge density extrapolation NEW K-POINTS 0.2430756 0.1973071 0.1462783 0.5000000 0.2430895 0.1973106 -0.1463059 0.5000000 0.2430769 -0.1973121 0.1462830 0.5000000 0.2430908 -0.1973087 -0.1463012 0.5000000 extrapolated charge 96.05255, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1908.37 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.19E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1910.76 secs total energy = -393.60497240 ryd estimated scf accuracy < 0.00008078 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.41E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1913.11 secs total energy = -393.60507830 ryd estimated scf accuracy < 0.00026103 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.41E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1914.76 secs total energy = -393.60509288 ryd estimated scf accuracy < 0.00003356 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.50E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1915.98 secs total energy = -393.60508589 ryd estimated scf accuracy < 0.00001560 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1917.81 secs total energy = -393.60508963 ryd estimated scf accuracy < 0.00000015 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.55E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1920.25 secs total energy = -393.60508969 ryd estimated scf accuracy < 0.00000021 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.55E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1921.97 secs total energy = -393.60508968 ryd estimated scf accuracy < 0.00000009 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.52E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1923.77 secs total energy = -393.60508969 ryd estimated scf accuracy < 0.00000002 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.99E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1925.49 secs total energy = -393.60508969 ryd estimated scf accuracy < 2.6E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.70E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1927.17 secs total energy = -393.60508969 ryd estimated scf accuracy < 8.6E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.93E-13, avg # of iterations = 4.0 total cpu time spent up to now is 1928.85 secs total energy = -393.60508969 ryd estimated scf accuracy < 1.1E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.13E-13, avg # of iterations = 3.8 total cpu time spent up to now is 1930.75 secs total energy = -393.60508969 ryd estimated scf accuracy < 4.9E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.10E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1932.48 secs End of self-consistent calculation ! total energy = -393.60508969 ryd estimated scf accuracy < 5.8E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00113155 0.00150612 0.00012523 atom 2 type 1 force = -0.00119976 -0.00227180 0.00003302 atom 3 type 1 force = -0.00155304 0.00172213 -0.00021155 atom 4 type 1 force = 0.00129197 -0.00118477 0.00002660 atom 5 type 3 force = 0.00036686 -0.00028306 -0.00006470 atom 6 type 3 force = -0.00046713 0.00031645 0.00009958 atom 7 type 3 force = -0.00028557 -0.00022952 -0.00005947 atom 8 type 3 force = 0.00019279 0.00018718 -0.00004906 atom 9 type 4 force = -0.00033264 -0.00017700 -0.00012509 atom 10 type 4 force = 0.00088802 -0.00124996 0.00021808 atom 11 type 4 force = 0.00058151 0.00017333 -0.00008453 atom 12 type 4 force = -0.00100815 0.00118382 0.00032790 atom 13 type 4 force = 0.00051054 -0.00012290 0.00011271 atom 14 type 4 force = -0.00097641 -0.00111703 -0.00021432 atom 15 type 4 force = -0.00039129 0.00015051 0.00014675 atom 16 type 4 force = 0.00104865 0.00124419 -0.00032130 atom 17 type 2 force = 0.00052879 0.00031315 -0.00008450 atom 18 type 2 force = 0.00047755 0.00028882 0.00027774 atom 19 type 2 force = -0.00011312 0.00044002 0.00014630 atom 20 type 2 force = -0.00038365 -0.00021354 -0.00000185 atom 21 type 2 force = -0.00064467 0.00014161 0.00039593 atom 22 type 2 force = 0.00017801 -0.00027897 -0.00010079 atom 23 type 2 force = -0.00030670 0.00017822 -0.00016986 atom 24 type 2 force = -0.00028958 0.00038366 -0.00010951 atom 25 type 2 force = 0.00006367 0.00007387 0.00011289 atom 26 type 2 force = 0.00038214 -0.00022716 -0.00004790 atom 27 type 2 force = 0.00045729 -0.00037792 -0.00021518 atom 28 type 2 force = -0.00014764 -0.00056943 -0.00016313 Total force = 0.005802 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.79 0.00000655 -0.00000001 -0.00000015 0.96 0.00 -0.02 -0.00000001 0.00001707 -0.00000047 0.00 2.51 -0.07 -0.00000015 -0.00000047 0.00001297 -0.02 -0.07 1.91 Entering Dynamics; it = 57 time = 0.08131 pico-seconds new lattice vectors (alat unit) : 1.028785390 0.000003385 0.000047834 0.000004073 1.267234757 0.000014595 0.000078610 0.000019935 1.709044427 new unit-cell volume = 2093.5437 (a.u.)^3 new positions in cryst coord C 0.638766334 0.449252384 0.625036574 C 0.861210874 0.551135853 0.124858966 C 0.361032617 0.949198510 0.875034357 C 0.138696354 0.051333052 0.375226515 N 0.862370237 0.584928787 0.625215531 N 0.637548397 0.415462711 0.125089082 N 0.137391883 0.084858723 0.874916920 N 0.362360002 0.915736464 0.374932915 O 0.011750149 0.571743952 0.517974008 O 0.885449226 0.707672951 0.730359160 O 0.488160599 0.428363858 0.017848473 O 0.614510797 0.292922019 0.230364620 O 0.987943698 0.071673111 0.982118252 O 0.114421297 0.207633247 0.769777158 O 0.511593353 0.928420766 0.482264118 O 0.385534811 0.793448418 0.269515193 H 0.580473209 0.425765011 0.741800287 H 0.492214142 0.530258941 0.562148803 H 0.687788405 0.307914269 0.567476391 H 0.919503475 0.574355214 0.241658841 H 0.007552849 0.469999497 0.061896176 H 0.812195590 0.692519675 0.067419266 H 0.419220865 0.925950098 0.758196012 H 0.507466340 0.030269075 0.937947215 H 0.312006362 0.807759702 0.932484316 H 0.080340587 0.074548427 0.258444267 H 0.992339632 0.970292509 0.438247709 H 0.187698939 0.192780876 0.432651033 new positions in cart coord (alat unit) C 0.657204436 0.569322858 1.068252384 C 0.886013225 0.698423913 0.213438759 C 0.371497734 1.202876009 1.495503715 C 0.142718488 0.065058978 0.641286167 N 0.887245431 0.741257473 1.068570906 N 0.655912001 0.526493440 0.213819358 N 0.141415884 0.107553830 1.495279697 N 0.372823880 1.160461777 0.640807707 O 0.012131428 0.724544174 0.885249499 O 0.910997523 0.896805317 1.248268935 O 0.502215640 0.542839578 0.030533436 O 0.632219032 0.371207636 0.393737039 O 1.016459538 0.090849580 1.678532028 O 0.117776316 0.263135801 1.315591865 O 0.526361459 1.176538409 0.824248824 O 0.396656999 1.005492091 0.460643461 H 0.597242403 0.539560973 1.267803626 H 0.506429068 0.671975433 0.960768562 H 0.707632525 0.390213305 0.969879757 H 0.945993077 0.727850821 0.413058061 H 0.007777041 0.595600958 0.105790536 H 0.835583078 0.877589096 0.115271478 H 0.431351674 1.173412681 1.295824236 H 0.522147812 0.038378439 1.603018177 H 0.321064179 1.023640815 1.593683838 H 0.082673842 0.094475782 0.441697665 H 1.020942918 1.229600488 0.749046433 H 0.193136722 0.244307886 0.739431629 Ekin = 0.00022750 Ryd T = 19.3 K Etot = -393.60486219 second order charge density extrapolation NEW K-POINTS 0.2429976 0.1972775 0.1462671 0.5000000 0.2430112 0.1972808 -0.1462941 0.5000000 0.2429989 -0.1972824 0.1462717 0.5000000 0.2430125 -0.1972790 -0.1462895 0.5000000 extrapolated charge 96.05473, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1937.89 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.61E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1940.25 secs total energy = -393.60499990 ryd estimated scf accuracy < 0.00008570 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.93E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1942.60 secs total energy = -393.60511509 ryd estimated scf accuracy < 0.00027734 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.93E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1944.26 secs total energy = -393.60512953 ryd estimated scf accuracy < 0.00003670 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.82E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1945.50 secs total energy = -393.60512355 ryd estimated scf accuracy < 0.00001628 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1947.32 secs total energy = -393.60512621 ryd estimated scf accuracy < 0.00000067 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.00E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1949.32 secs total energy = -393.60512629 ryd estimated scf accuracy < 0.00000011 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1950.98 secs total energy = -393.60512631 ryd estimated scf accuracy < 0.00000002 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.30E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1953.46 secs total energy = -393.60512631 ryd estimated scf accuracy < 0.00000004 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.30E-11, avg # of iterations = 3.5 total cpu time spent up to now is 1955.12 secs total energy = -393.60512631 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.97E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1956.75 secs total energy = -393.60512631 ryd estimated scf accuracy < 8.0E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.31E-13, avg # of iterations = 3.0 total cpu time spent up to now is 1958.55 secs total energy = -393.60512631 ryd estimated scf accuracy < 3.3E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.45E-13, avg # of iterations = 3.0 total cpu time spent up to now is 1960.02 secs total energy = -393.60512631 ryd estimated scf accuracy < 1.1E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.17E-13, avg # of iterations = 2.0 total cpu time spent up to now is 1961.34 secs total energy = -393.60512631 ryd estimated scf accuracy < 4.4E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.54E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1963.39 secs total energy = -393.60512631 ryd estimated scf accuracy < 1.8E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.90E-14, avg # of iterations = 3.0 total cpu time spent up to now is 1964.88 secs End of self-consistent calculation ! total energy = -393.60512631 ryd estimated scf accuracy < 3.8E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00119737 0.00152564 0.00000415 atom 2 type 1 force = -0.00151186 -0.00200064 0.00039232 atom 3 type 1 force = -0.00153678 0.00149829 -0.00033915 atom 4 type 1 force = 0.00136083 -0.00134211 -0.00027119 atom 5 type 3 force = 0.00023085 -0.00018003 -0.00003243 atom 6 type 3 force = -0.00027884 0.00018891 0.00007027 atom 7 type 3 force = -0.00020227 -0.00018518 -0.00014020 atom 8 type 3 force = 0.00019481 0.00011759 0.00004071 atom 9 type 4 force = -0.00025738 -0.00014305 -0.00012500 atom 10 type 4 force = 0.00090709 -0.00129571 0.00015473 atom 11 type 4 force = 0.00050250 0.00018478 -0.00009493 atom 12 type 4 force = -0.00099517 0.00124968 0.00029969 atom 13 type 4 force = 0.00042378 -0.00012484 0.00013050 atom 14 type 4 force = -0.00095636 -0.00118296 -0.00016445 atom 15 type 4 force = -0.00034084 0.00010723 0.00008186 atom 16 type 4 force = 0.00101723 0.00131259 -0.00025324 atom 17 type 2 force = 0.00041449 0.00027581 0.00017157 atom 18 type 2 force = 0.00048813 0.00036086 0.00025674 atom 19 type 2 force = -0.00006711 0.00030658 0.00005627 atom 20 type 2 force = -0.00037290 -0.00019735 -0.00004070 atom 21 type 2 force = -0.00030094 -0.00027932 0.00015218 atom 22 type 2 force = 0.00005580 -0.00010134 -0.00011749 atom 23 type 2 force = -0.00040179 0.00021631 0.00020468 atom 24 type 2 force = -0.00031687 0.00024226 -0.00015869 atom 25 type 2 force = 0.00018552 0.00043020 -0.00006424 atom 26 type 2 force = 0.00030159 -0.00018093 -0.00000248 atom 27 type 2 force = 0.00037007 -0.00039277 -0.00016203 atom 28 type 2 force = -0.00011095 -0.00041049 -0.00004948 Total force = 0.005707 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.80 0.00000690 -0.00000042 -0.00000023 1.01 -0.06 -0.03 -0.00000042 0.00001724 -0.00000028 -0.06 2.54 -0.04 -0.00000023 -0.00000028 0.00001262 -0.03 -0.04 1.86 Entering Dynamics; it = 58 time = 0.08276 pico-seconds new lattice vectors (alat unit) : 1.029124279 0.000002976 0.000046531 0.000003581 1.267441239 0.000014065 0.000076468 0.000019211 1.709188017 new unit-cell volume = 2094.7505 (a.u.)^3 new positions in cryst coord C 0.638835996 0.449324524 0.625036614 C 0.861141649 0.551062172 0.124870038 C 0.360965225 0.949251696 0.875025275 C 0.138764653 0.051278149 0.375218055 N 0.862409443 0.584903759 0.625212189 N 0.637504761 0.415486891 0.125095790 N 0.137357506 0.084832859 0.874902220 N 0.362399451 0.915755798 0.374938053 O 0.011698864 0.571720527 0.517958721 O 0.885517637 0.707593278 0.730366179 O 0.488211665 0.428379237 0.017842599 O 0.614437133 0.292997509 0.230378036 O 0.988003818 0.071658574 0.982129568 O 0.114355372 0.207566702 0.769770329 O 0.511523249 0.928438803 0.482274349 O 0.385612222 0.793529968 0.269503563 H 0.580635441 0.425853303 0.741843792 H 0.492339886 0.530335324 0.562188397 H 0.687759582 0.308022357 0.567490465 H 0.919348099 0.574288514 0.241648219 H 0.007469095 0.469926439 0.061921050 H 0.812249884 0.692438516 0.067347045 H 0.419132593 0.925988535 0.758226320 H 0.507242031 0.030406257 0.937879044 H 0.312038779 0.807821764 0.932476220 H 0.080542290 0.074449941 0.258443713 H 0.992501153 0.970151672 0.438205190 H 0.187664213 0.192676775 0.432642654 new positions in cart coord (alat unit) C 0.657491038 0.569506340 1.068341136 C 0.886233300 0.698443884 0.213474193 C 0.371548388 1.203138630 1.495612862 C 0.142834950 0.064999662 0.641325382 N 0.887576399 0.741345722 1.068653537 N 0.656082681 0.526609521 0.213847733 N 0.141425150 0.107537880 1.495379975 N 0.372986024 1.160674944 0.640869370 O 0.012081240 0.724632158 0.885297425 O 0.911366083 0.896849567 1.248384277 O 0.502433376 0.542947307 0.030525098 O 0.632350837 0.371363380 0.393792090 O 1.016854075 0.090844840 1.678691069 O 0.117745496 0.263093726 1.315690463 O 0.526461198 1.176752414 0.824334399 O 0.396866350 1.005758931 0.460661364 H 0.597604282 0.539760017 1.267983527 H 0.506723819 0.672181126 0.960916040 H 0.707834582 0.390413187 0.969984236 H 0.946143984 0.727884324 0.413073095 H 0.007693044 0.595605359 0.105841673 H 0.835913705 0.877628842 0.115156297 H 0.431400824 1.173651869 1.295983868 H 0.522086916 0.038557671 1.603035654 H 0.321200881 1.023885459 1.593803064 H 0.082908056 0.094366130 0.441733693 H 1.021444017 1.229621609 0.749034887 H 0.193163571 0.244215361 0.739479081 Ekin = 0.00026187 Ryd T = 19.0 K Etot = -393.60486444 second order charge density extrapolation NEW K-POINTS 0.2429178 0.1972455 0.1462552 0.5000000 0.2429310 0.1972487 -0.1462814 0.5000000 0.2429189 -0.1972501 0.1462596 0.5000000 0.2429322 -0.1972469 -0.1462769 0.5000000 extrapolated charge 96.05715, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 1970.39 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.29E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1972.75 secs total energy = -393.60502854 ryd estimated scf accuracy < 0.00009239 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.62E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1975.10 secs total energy = -393.60515368 ryd estimated scf accuracy < 0.00030312 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.62E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1976.76 secs total energy = -393.60516980 ryd estimated scf accuracy < 0.00004037 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.21E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1977.98 secs total energy = -393.60516224 ryd estimated scf accuracy < 0.00001886 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1979.79 secs total energy = -393.60516564 ryd estimated scf accuracy < 0.00000050 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.19E-10, avg # of iterations = 3.8 total cpu time spent up to now is 1981.87 secs total energy = -393.60516577 ryd estimated scf accuracy < 0.00000004 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.22E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1983.90 secs total energy = -393.60516578 ryd estimated scf accuracy < 0.00000003 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.48E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1985.73 secs total energy = -393.60516578 ryd estimated scf accuracy < 0.00000004 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.48E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1987.23 secs total energy = -393.60516577 ryd estimated scf accuracy < 0.00000001 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.37E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1988.84 secs total energy = -393.60516578 ryd estimated scf accuracy < 7.7E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.01E-13, avg # of iterations = 3.0 total cpu time spent up to now is 1990.55 secs total energy = -393.60516578 ryd estimated scf accuracy < 3.0E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.11E-13, avg # of iterations = 2.8 total cpu time spent up to now is 1991.99 secs total energy = -393.60516578 ryd estimated scf accuracy < 1.0E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.04E-13, avg # of iterations = 3.0 total cpu time spent up to now is 1993.73 secs total energy = -393.60516578 ryd estimated scf accuracy < 3.3E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.42E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1995.71 secs total energy = -393.60516578 ryd estimated scf accuracy < 1.1E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.16E-14, avg # of iterations = 4.0 total cpu time spent up to now is 1997.39 secs End of self-consistent calculation ! total energy = -393.60516578 ryd estimated scf accuracy < 3.2E-13 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00111563 0.00153738 0.00063841 atom 2 type 1 force = -0.00150946 -0.00168904 -0.00016214 atom 3 type 1 force = -0.00187054 0.00136325 -0.00030874 atom 4 type 1 force = 0.00139355 -0.00171745 -0.00021094 atom 5 type 3 force = 0.00019020 -0.00009897 -0.00009505 atom 6 type 3 force = -0.00016408 0.00011669 0.00000094 atom 7 type 3 force = -0.00031909 -0.00024037 0.00007976 atom 8 type 3 force = 0.00006263 0.00012268 -0.00011894 atom 9 type 4 force = -0.00020725 -0.00010242 -0.00008609 atom 10 type 4 force = 0.00093402 -0.00128796 0.00014358 atom 11 type 4 force = 0.00042385 0.00016711 -0.00010058 atom 12 type 4 force = -0.00099924 0.00124974 0.00032385 atom 13 type 4 force = 0.00047874 -0.00010553 -0.00002145 atom 14 type 4 force = -0.00094440 -0.00113318 -0.00025571 atom 15 type 4 force = -0.00013228 0.00006717 0.00023983 atom 16 type 4 force = 0.00100583 0.00129791 -0.00022162 atom 17 type 2 force = 0.00046246 0.00030376 -0.00023744 atom 18 type 2 force = 0.00038559 0.00045475 0.00019358 atom 19 type 2 force = -0.00000405 0.00005870 -0.00007790 atom 20 type 2 force = -0.00027333 -0.00011553 0.00017152 atom 21 type 2 force = -0.00043868 -0.00029734 0.00027341 atom 22 type 2 force = 0.00010457 -0.00039658 0.00014032 atom 23 type 2 force = -0.00033399 0.00019335 -0.00010485 atom 24 type 2 force = 0.00002734 0.00036290 0.00010014 atom 25 type 2 force = 0.00019096 0.00045890 -0.00000790 atom 26 type 2 force = 0.00014326 -0.00009884 -0.00021205 atom 27 type 2 force = 0.00033464 -0.00031909 -0.00018640 atom 28 type 2 force = -0.00005690 -0.00015198 0.00010247 Total force = 0.005744 Total SCF correction = 0.000001 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.87 0.00000754 -0.00000025 0.00000049 1.11 -0.04 0.07 -0.00000025 0.00001769 0.00000015 -0.04 2.60 0.02 0.00000049 0.00000015 0.00001296 0.07 0.02 1.91 Entering Dynamics; it = 59 time = 0.08422 pico-seconds new lattice vectors (alat unit) : 1.029471752 0.000002330 0.000047416 0.000002804 1.267663993 0.000014248 0.000077923 0.000019461 1.709340422 new unit-cell volume = 2096.0130 (a.u.)^3 new positions in cryst coord C 0.638904199 0.449401199 0.625060798 C 0.861054726 0.550983402 0.124863926 C 0.360874314 0.949305135 0.875016293 C 0.138836147 0.051206054 0.375211574 N 0.862448680 0.584887159 0.625200102 N 0.637460779 0.415512644 0.125095851 N 0.137323387 0.084811937 0.874907582 N 0.362407303 0.915769226 0.374928182 O 0.011644125 0.571698312 0.517944774 O 0.885593407 0.707508143 0.730373224 O 0.488264354 0.428396237 0.017834974 O 0.614357398 0.293078810 0.230393710 O 0.988066841 0.071647271 0.982127709 O 0.114283201 0.207496150 0.769758427 O 0.511499678 0.928448987 0.482301957 O 0.385695971 0.793618093 0.269492400 H 0.580794157 0.425938014 0.741790813 H 0.492477667 0.530470326 0.562230011 H 0.687757762 0.308054140 0.567454360 H 0.919209687 0.574241456 0.241703433 H 0.007334039 0.469853079 0.061972142 H 0.812275149 0.692359052 0.067369440 H 0.419031902 0.926036138 0.758204002 H 0.507258979 0.030523488 0.937905321 H 0.312089177 0.807920384 0.932475518 H 0.080630355 0.074399963 0.258360075 H 0.992698496 0.969999168 0.438138379 H 0.187628074 0.192599792 0.432684465 new positions in cart coord (alat unit) C 0.657783792 0.569703371 1.068478386 C 0.886442792 0.698466256 0.213483635 C 0.371580758 1.203417809 1.495731356 C 0.142957272 0.064919696 0.641371622 N 0.887916911 0.741454569 1.068729033 N 0.656258778 0.526734338 0.213867541 N 0.141438961 0.107530386 1.495522616 N 0.373119864 1.160895815 0.640910128 O 0.012029260 0.724731473 0.885352637 O 0.911752292 0.896898875 1.248508548 O 0.502656951 0.543063969 0.030515298 O 0.632482361 0.371531370 0.393854588 O 1.017263633 0.090846082 1.678838463 O 0.117711891 0.263050645 1.315787570 O 0.526614656 1.176971929 0.824455712 O 0.397086332 1.006047225 0.460683849 H 0.597970175 0.539962073 1.268006630 H 0.507037144 0.672470221 0.961073393 H 0.708072270 0.390521788 0.970009676 H 0.946320851 0.727952064 0.413205215 H 0.007556333 0.595617053 0.105938531 H 0.836221512 0.877681845 0.115205687 H 0.431443185 1.173918400 1.296061813 H 0.522281960 0.038712962 1.603223965 H 0.321361919 1.024190455 1.593944405 H 0.083027014 0.094319371 0.441630203 H 1.021991920 1.229643859 0.748988532 H 0.193192058 0.244160679 0.739616686 Ekin = 0.00029785 Ryd T = 18.7 K Etot = -393.60486793 second order charge density extrapolation NEW K-POINTS 0.2428358 0.1972110 0.1462419 0.5000000 0.2428493 0.1972142 -0.1462686 0.5000000 0.2428367 -0.1972153 0.1462464 0.5000000 0.2428502 -0.1972120 -0.1462641 0.5000000 extrapolated charge 96.05966, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2002.84 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2005.20 secs total energy = -393.60504962 ryd estimated scf accuracy < 0.00010886 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2007.54 secs total energy = -393.60519032 ryd estimated scf accuracy < 0.00033410 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2009.19 secs total energy = -393.60520375 ryd estimated scf accuracy < 0.00004273 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.45E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2010.53 secs total energy = -393.60520306 ryd estimated scf accuracy < 0.00000923 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.61E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2012.36 secs total energy = -393.60520488 ryd estimated scf accuracy < 0.00000057 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.92E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2013.98 secs total energy = -393.60520486 ryd estimated scf accuracy < 0.00000020 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2015.92 secs total energy = -393.60520487 ryd estimated scf accuracy < 0.00000008 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.15E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2017.97 secs total energy = -393.60520489 ryd estimated scf accuracy < 0.00000002 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.24E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2019.60 secs total energy = -393.60520489 ryd estimated scf accuracy < 7.7E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.00E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2021.17 secs total energy = -393.60520489 ryd estimated scf accuracy < 1.6E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.66E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2022.98 secs total energy = -393.60520489 ryd estimated scf accuracy < 5.2E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.45E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2025.28 secs total energy = -393.60520489 ryd estimated scf accuracy < 2.2E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.33E-14, avg # of iterations = 3.0 total cpu time spent up to now is 2027.05 secs End of self-consistent calculation ! total energy = -393.60520489 ryd estimated scf accuracy < 7.7E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00142620 0.00106428 -0.00067395 atom 2 type 1 force = -0.00133750 -0.00139676 0.00080624 atom 3 type 1 force = -0.00074658 0.00205521 -0.00005547 atom 4 type 1 force = 0.00132592 -0.00126677 -0.00107040 atom 5 type 3 force = 0.00009039 -0.00010808 0.00010012 atom 6 type 3 force = -0.00012300 -0.00003331 0.00007178 atom 7 type 3 force = -0.00010763 -0.00009712 -0.00026561 atom 8 type 3 force = 0.00074007 0.00023243 0.00051164 atom 9 type 4 force = -0.00010326 -0.00005176 -0.00016863 atom 10 type 4 force = 0.00095697 -0.00124943 0.00011579 atom 11 type 4 force = 0.00031003 0.00015040 -0.00014170 atom 12 type 4 force = -0.00097794 0.00130225 0.00024964 atom 13 type 4 force = 0.00023780 -0.00011762 0.00023393 atom 14 type 4 force = -0.00088871 -0.00122067 -0.00014793 atom 15 type 4 force = -0.00065154 0.00001186 -0.00034945 atom 16 type 4 force = 0.00094751 0.00119673 -0.00031967 atom 17 type 2 force = 0.00022529 0.00017779 0.00057428 atom 18 type 2 force = 0.00045295 0.00035939 0.00024426 atom 19 type 2 force = -0.00021410 0.00068634 0.00027094 atom 20 type 2 force = -0.00044306 -0.00024383 -0.00052834 atom 21 type 2 force = -0.00029077 -0.00042637 0.00014645 atom 22 type 2 force = 0.00005770 -0.00032581 0.00003430 atom 23 type 2 force = -0.00040734 0.00025486 0.00016161 atom 24 type 2 force = -0.00089340 -0.00019350 -0.00056060 atom 25 type 2 force = 0.00007581 0.00022174 0.00012427 atom 26 type 2 force = 0.00040482 -0.00020160 0.00072131 atom 27 type 2 force = 0.00005733 -0.00039387 -0.00004284 atom 28 type 2 force = -0.00012396 -0.00038675 -0.00004196 Total force = 0.005828 Total SCF correction = 0.000007 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.74 0.00000719 -0.00000032 -0.00000134 1.06 -0.05 -0.20 -0.00000032 0.00001716 -0.00000061 -0.05 2.52 -0.09 -0.00000134 -0.00000061 0.00001122 -0.20 -0.09 1.65 Entering Dynamics; it = 60 time = 0.08567 pico-seconds new lattice vectors (alat unit) : 1.029827407 0.000001385 0.000046378 0.000001666 1.267902554 0.000013822 0.000076217 0.000018879 1.709500465 new unit-cell volume = 2097.3280 (a.u.)^3 new positions in cryst coord C 0.638982836 0.449448082 0.625037336 C 0.860970180 0.550911643 0.124895687 C 0.360838440 0.949390293 0.875014818 C 0.138910897 0.051148397 0.375174314 N 0.862459728 0.584875936 0.625208062 N 0.637436152 0.415506595 0.125104890 N 0.137318778 0.084808450 0.874899881 N 0.362413475 0.915770699 0.374930869 O 0.011618056 0.571687380 0.517917462 O 0.885677766 0.707418391 0.730379389 O 0.488313432 0.428415819 0.017821178 O 0.614274344 0.293169118 0.230406518 O 0.988097282 0.071634645 0.982146617 O 0.114211276 0.207415381 0.769751241 O 0.511496614 0.928448977 0.482300770 O 0.385785260 0.793710082 0.269474029 H 0.580810563 0.425949374 0.741830001 H 0.492682263 0.530600270 0.562296718 H 0.687732922 0.308118197 0.567474111 H 0.919148168 0.574213464 0.241654279 H 0.007217248 0.469709061 0.062007153 H 0.812298238 0.692250404 0.067376951 H 0.418914375 0.926096120 0.758234472 H 0.507200646 0.030508516 0.937882472 H 0.312128265 0.808014835 0.932517451 H 0.080654232 0.074390666 0.258390292 H 0.992730783 0.969788093 0.438122886 H 0.187587856 0.192497427 0.432675035 new positions in cart coord (alat unit) C 0.658090424 0.569869055 1.068537463 C 0.886661124 0.698505829 0.213556780 C 0.371669587 1.203751395 1.495868096 C 0.143082928 0.064858458 0.641367813 N 0.888233291 0.741578690 1.068841555 N 0.656459447 0.526825118 0.213902174 N 0.141481464 0.107545557 1.495649293 N 0.373253430 1.161115587 0.640973960 O 0.012005019 0.724853682 0.885388583 O 0.912152083 0.896952600 1.248634759 O 0.502880627 0.543190523 0.030493880 O 0.632614604 0.371715073 0.393912591 O 1.017644638 0.090845658 1.679026914 O 0.117676916 0.262997181 1.315898268 O 0.526791538 1.177192642 0.824529946 O 0.397314095 1.006352662 0.460694840 H 0.598191886 0.540077108 1.268191554 H 0.507421438 0.672760735 0.961276685 H 0.708289976 0.390675514 0.970133411 H 0.946583349 0.728052552 0.413158667 H 0.007438028 0.595546498 0.106008083 H 0.836533277 0.877708452 0.115228169 H 0.431468837 1.174214530 1.296234410 H 0.522400659 0.038700233 1.603334465 H 0.321510661 1.024502109 1.594164660 H 0.083079756 0.094325105 0.441723093 H 1.022376376 1.229606445 0.749030723 H 0.193216413 0.244076407 0.739669534 Ekin = 0.00032103 Ryd T = 18.4 K Etot = -393.60488386 second order charge density extrapolation NEW K-POINTS 0.2427523 0.1971741 0.1462286 0.5000000 0.2427654 0.1971773 -0.1462546 0.5000000 0.2427528 -0.1971779 0.1462329 0.5000000 0.2427660 -0.1971748 -0.1462502 0.5000000 extrapolated charge 96.06182, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2032.46 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2034.82 secs total energy = -393.60507339 ryd estimated scf accuracy < 0.00012064 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2037.16 secs total energy = -393.60522594 ryd estimated scf accuracy < 0.00037021 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2038.84 secs total energy = -393.60524262 ryd estimated scf accuracy < 0.00004604 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.80E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2040.17 secs total energy = -393.60523997 ryd estimated scf accuracy < 0.00001159 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2042.02 secs total energy = -393.60524316 ryd estimated scf accuracy < 0.00000023 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.35E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2044.02 secs total energy = -393.60524321 ryd estimated scf accuracy < 0.00000006 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.07E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2046.07 secs total energy = -393.60524320 ryd estimated scf accuracy < 0.00000012 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.07E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2047.87 secs total energy = -393.60524322 ryd estimated scf accuracy < 0.00000002 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.18E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2049.60 secs total energy = -393.60524322 ryd estimated scf accuracy < 9.1E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.43E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2051.11 secs total energy = -393.60524322 ryd estimated scf accuracy < 2.4E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.54E-12, avg # of iterations = 2.8 total cpu time spent up to now is 2052.85 secs total energy = -393.60524322 ryd estimated scf accuracy < 1.2E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.24E-13, avg # of iterations = 3.2 total cpu time spent up to now is 2054.58 secs total energy = -393.60524322 ryd estimated scf accuracy < 5.1E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.29E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2056.29 secs total energy = -393.60524322 ryd estimated scf accuracy < 2.0E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.11E-14, avg # of iterations = 3.2 total cpu time spent up to now is 2058.12 secs End of self-consistent calculation ! total energy = -393.60524322 ryd estimated scf accuracy < 1.8E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00127096 0.00101276 0.00071165 atom 2 type 1 force = -0.00105307 -0.00169194 -0.00011149 atom 3 type 1 force = -0.00106352 0.00157646 0.00028172 atom 4 type 1 force = 0.00046678 -0.00201245 0.00011665 atom 5 type 3 force = 0.00067840 -0.00034245 -0.00054122 atom 6 type 3 force = -0.00028024 0.00034591 -0.00026410 atom 7 type 3 force = -0.00043746 -0.00018473 0.00040495 atom 8 type 3 force = 0.00118484 0.00034464 0.00050748 atom 9 type 4 force = -0.00055938 0.00001130 0.00036796 atom 10 type 4 force = 0.00086597 -0.00114177 0.00024052 atom 11 type 4 force = 0.00048990 0.00005462 0.00009647 atom 12 type 4 force = -0.00100056 0.00100754 0.00047591 atom 13 type 4 force = 0.00065052 -0.00008002 -0.00025167 atom 14 type 4 force = -0.00085267 -0.00111914 -0.00029693 atom 15 type 4 force = -0.00103742 0.00003541 -0.00056224 atom 16 type 4 force = 0.00082270 0.00110939 -0.00034261 atom 17 type 2 force = 0.00055158 0.00034775 -0.00031619 atom 18 type 2 force = 0.00011604 0.00046188 -0.00005302 atom 19 type 2 force = -0.00013759 0.00052664 0.00005123 atom 20 type 2 force = -0.00035338 -0.00023254 0.00009597 atom 21 type 2 force = -0.00057916 -0.00018515 0.00034267 atom 22 type 2 force = 0.00002907 -0.00028425 -0.00003166 atom 23 type 2 force = -0.00030441 0.00020613 -0.00014034 atom 24 type 2 force = -0.00075517 0.00008576 -0.00044944 atom 25 type 2 force = 0.00008889 0.00042609 -0.00005170 atom 26 type 2 force = 0.00040732 -0.00024763 0.00028647 atom 27 type 2 force = 0.00089370 0.00027841 -0.00063567 atom 28 type 2 force = -0.00010265 -0.00030861 0.00006863 Total force = 0.005839 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.64 0.00000558 -0.00000057 -0.00000003 0.82 -0.08 0.00 -0.00000057 0.00001729 0.00000002 -0.08 2.54 0.00 -0.00000003 0.00000002 0.00001062 0.00 0.00 1.56 Entering Dynamics; it = 61 time = 0.08712 pico-seconds new lattice vectors (alat unit) : 1.030189414 -0.000000100 0.000045311 -0.000000120 1.268157049 0.000013832 0.000074464 0.000018893 1.709667741 new unit-cell volume = 2098.6917 (a.u.)^3 new positions in cryst coord C 0.639045062 0.449488551 0.625059679 C 0.860900925 0.550820018 0.124890412 C 0.360770894 0.949470545 0.875025841 C 0.138931619 0.051069946 0.375178673 N 0.862468332 0.584872470 0.625203797 N 0.637434045 0.415508904 0.125103551 N 0.137316863 0.084807842 0.874901205 N 0.362428621 0.915774263 0.374934641 O 0.011615886 0.571687461 0.517918473 O 0.885765402 0.707324041 0.730394294 O 0.488361146 0.428419972 0.017827072 O 0.614176821 0.293248825 0.230434831 O 0.988118342 0.071632629 0.982141463 O 0.114133677 0.207332358 0.769734722 O 0.511487081 0.928449251 0.482297656 O 0.385874944 0.793808977 0.269451260 H 0.580853544 0.425970913 0.741808288 H 0.492733457 0.530786959 0.562277948 H 0.687698587 0.308226801 0.567479948 H 0.919075026 0.574173714 0.241672617 H 0.007017047 0.469661589 0.062078855 H 0.812314059 0.692121112 0.067365553 H 0.418800472 0.926159141 0.758199304 H 0.507069922 0.030524485 0.937835853 H 0.312159165 0.808137252 0.932504915 H 0.080731661 0.074351830 0.258418841 H 0.992797128 0.969810351 0.438094475 H 0.187539063 0.192378308 0.432695977 new positions in cart coord (alat unit) C 0.658383948 0.570033820 1.068679542 C 0.886900253 0.698528562 0.213567736 C 0.371727400 1.204094260 1.496032932 C 0.143153814 0.064771787 0.641437876 N 0.888552230 0.741721872 1.068937933 N 0.656687071 0.526932845 0.213920136 N 0.141527518 0.107566179 1.495797762 N 0.373397937 1.161352634 0.641042751 O 0.012005060 0.724999268 0.885476940 O 0.912560444 0.897011680 1.248781482 O 0.503105759 0.543304096 0.030506424 O 0.632735583 0.371889857 0.393998883 O 1.018022181 0.090859880 1.679181339 O 0.117636599 0.262944522 1.315998663 O 0.526964378 1.177428523 0.824604763 O 0.397544251 1.006679502 0.460700592 H 0.598444359 0.540211972 1.268277911 H 0.507650597 0.673131798 0.961338137 H 0.708502024 0.390890643 0.970237585 H 0.946839290 0.728146917 0.413229463 H 0.007233453 0.595605826 0.106141030 H 0.836842277 0.877719459 0.115219093 H 0.431500160 1.174529526 1.296300678 H 0.522447897 0.038727508 1.603411102 H 0.321652409 1.024862540 1.594298894 H 0.083188136 0.094294672 0.441815043 H 1.022801597 1.229880010 0.749054391 H 0.193232954 0.243974064 0.739777512 Ekin = 0.00032893 Ryd T = 18.1 K Etot = -393.60491428 second order charge density extrapolation NEW K-POINTS 0.2426674 0.1971349 0.1462145 0.5000000 0.2426803 0.1971381 -0.1462400 0.5000000 0.2426674 -0.1971380 0.1462189 0.5000000 0.2426802 -0.1971348 -0.1462356 0.5000000 extrapolated charge 96.06386, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2063.56 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.25E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2065.91 secs total energy = -393.60510398 ryd estimated scf accuracy < 0.00012371 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2068.25 secs total energy = -393.60526348 ryd estimated scf accuracy < 0.00039073 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2069.91 secs total energy = -393.60528235 ryd estimated scf accuracy < 0.00004949 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2071.13 secs total energy = -393.60527631 ryd estimated scf accuracy < 0.00001640 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2072.98 secs total energy = -393.60528103 ryd estimated scf accuracy < 0.00000033 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.45E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2074.74 secs total energy = -393.60528105 ryd estimated scf accuracy < 0.00000016 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2076.50 secs total energy = -393.60528103 ryd estimated scf accuracy < 0.00000010 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2078.21 secs total energy = -393.60528105 ryd estimated scf accuracy < 0.00000003 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.41E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2079.86 secs total energy = -393.60528105 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.86E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2081.33 secs total energy = -393.60528105 ryd estimated scf accuracy < 8.1E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.42E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2082.85 secs total energy = -393.60528105 ryd estimated scf accuracy < 7.3E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.62E-13, avg # of iterations = 3.5 total cpu time spent up to now is 2084.67 secs total energy = -393.60528105 ryd estimated scf accuracy < 1.4E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.45E-13, avg # of iterations = 3.5 total cpu time spent up to now is 2086.50 secs total energy = -393.60528105 ryd estimated scf accuracy < 3.7E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.87E-14, avg # of iterations = 3.0 total cpu time spent up to now is 2088.19 secs End of self-consistent calculation ! total energy = -393.60528105 ryd estimated scf accuracy < 5.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00048527 0.00195547 -0.00017253 atom 2 type 1 force = -0.00131959 -0.00121799 0.00078110 atom 3 type 1 force = -0.00106574 0.00141885 -0.00070515 atom 4 type 1 force = 0.00083842 -0.00177288 0.00011611 atom 5 type 3 force = 0.00107567 -0.00049994 -0.00060781 atom 6 type 3 force = -0.00060027 0.00014399 -0.00008836 atom 7 type 3 force = -0.00079660 -0.00013112 0.00059037 atom 8 type 3 force = 0.00129343 0.00033672 0.00061931 atom 9 type 4 force = -0.00092732 -0.00001022 0.00058303 atom 10 type 4 force = 0.00072797 -0.00107426 0.00027641 atom 11 type 4 force = 0.00056669 0.00006043 0.00011320 atom 12 type 4 force = -0.00083046 0.00113953 0.00031320 atom 13 type 4 force = 0.00086253 -0.00009053 -0.00040166 atom 14 type 4 force = -0.00072479 -0.00111583 -0.00030731 atom 15 type 4 force = -0.00127918 0.00006934 -0.00072085 atom 16 type 4 force = 0.00071062 0.00112033 -0.00033191 atom 17 type 2 force = 0.00053833 0.00038563 -0.00006692 atom 18 type 2 force = 0.00089704 -0.00018487 0.00054886 atom 19 type 2 force = -0.00007227 0.00029073 -0.00011920 atom 20 type 2 force = -0.00051266 -0.00031844 -0.00032282 atom 21 type 2 force = 0.00004213 -0.00062075 -0.00010673 atom 22 type 2 force = -0.00001912 -0.00017698 -0.00009399 atom 23 type 2 force = -0.00044573 0.00029036 0.00041054 atom 24 type 2 force = -0.00040440 0.00039543 -0.00018825 atom 25 type 2 force = -0.00003671 0.00014900 0.00011314 atom 26 type 2 force = 0.00038687 -0.00025593 0.00012193 atom 27 type 2 force = 0.00064830 -0.00006376 -0.00043136 atom 28 type 2 force = -0.00003845 -0.00022229 0.00007763 Total force = 0.006107 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.60 0.00000502 -0.00000004 -0.00000051 0.74 -0.01 -0.08 -0.00000004 0.00001798 0.00000058 -0.01 2.64 0.09 -0.00000051 0.00000058 0.00000971 -0.08 0.09 1.43 Entering Dynamics; it = 62 time = 0.08857 pico-seconds new lattice vectors (alat unit) : 1.030557144 -0.000001622 0.000043845 -0.000001952 1.268428116 0.000014243 0.000072055 0.000019454 1.709841634 new unit-cell volume = 2100.1032 (a.u.)^3 new positions in cryst coord C 0.639061859 0.449548664 0.625055061 C 0.860813852 0.550755532 0.124922230 C 0.360704391 0.949542453 0.874998344 C 0.138980142 0.050987780 0.375182681 N 0.862485415 0.584866043 0.625198088 N 0.637426858 0.415510038 0.125103071 N 0.137308916 0.084806886 0.874904698 N 0.362452492 0.915779280 0.374941579 O 0.011607898 0.571687375 0.517921489 O 0.885850100 0.707221690 0.730413952 O 0.488412326 0.428424425 0.017833277 O 0.614089855 0.293346855 0.230454714 O 0.988144181 0.071630433 0.982134164 O 0.114060283 0.207239819 0.769715748 O 0.511469839 0.928450028 0.482291783 O 0.385959464 0.793918190 0.269427178 H 0.580949195 0.426027224 0.741803539 H 0.492807541 0.530768105 0.562306483 H 0.687664187 0.308339785 0.567442899 H 0.918979780 0.574125798 0.241633316 H 0.007032360 0.469595288 0.062066725 H 0.812297213 0.692002924 0.067317661 H 0.418711447 0.926206184 0.758252934 H 0.506949769 0.030628758 0.937803038 H 0.312133997 0.808209065 0.932549239 H 0.080850177 0.074287797 0.258439826 H 0.992925305 0.969795246 0.438043438 H 0.187511242 0.192242996 0.432731484 new positions in cart coord (alat unit) C 0.658633924 0.570231289 1.068779589 C 0.887125791 0.698594836 0.213642816 C 0.371787682 1.204442782 1.496137938 C 0.143253912 0.064681407 0.641509788 N 0.888884413 0.741871297 1.069035866 N 0.656913005 0.527046015 0.213940305 N 0.141567560 0.107588237 1.495955707 N 0.373553234 1.161606893 0.641119656 O 0.011998805 0.725154396 0.885572377 O 0.912970398 0.897072649 1.248941099 O 0.503337261 0.543425141 0.030519596 O 0.632870720 0.372092886 0.394072168 O 1.018409672 0.090875559 1.679338229 O 0.117600697 0.262883603 1.316099985 O 0.527131836 1.177680672 0.824678219 O 0.397771146 1.007032770 0.460706037 H 0.598753962 0.540398398 1.268398115 H 0.507905813 0.673251328 0.961484202 H 0.708717526 0.391116776 0.970272035 H 0.947077467 0.728240515 0.413203173 H 0.007250805 0.595649062 0.106131267 H 0.837122196 0.877755957 0.115148010 H 0.431558901 1.174840037 1.296523986 H 0.522508220 0.038867800 1.603517342 H 0.321737537 1.025172737 1.594536711 H 0.083339204 0.094233627 0.441895778 H 1.023295936 1.230122468 0.749042255 H 0.193271855 0.243854535 0.739913267 Ekin = 0.00033904 Ryd T = 17.8 K Etot = -393.60494201 second order charge density extrapolation NEW K-POINTS 0.2425813 0.1970931 0.1461999 0.5000000 0.2425938 0.1970964 -0.1462248 0.5000000 0.2425807 -0.1970956 0.1462044 0.5000000 0.2425931 -0.1970923 -0.1462204 0.5000000 extrapolated charge 96.06587, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2093.61 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2095.97 secs total energy = -393.60513209 ryd estimated scf accuracy < 0.00012963 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2098.32 secs total energy = -393.60530201 ryd estimated scf accuracy < 0.00041047 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2099.97 secs total energy = -393.60531974 ryd estimated scf accuracy < 0.00005309 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.53E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2101.19 secs total energy = -393.60531501 ryd estimated scf accuracy < 0.00001521 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2103.08 secs total energy = -393.60531957 ryd estimated scf accuracy < 0.00000037 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.87E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2104.60 secs total energy = -393.60531952 ryd estimated scf accuracy < 0.00000022 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.27E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2106.34 secs total energy = -393.60531955 ryd estimated scf accuracy < 0.00000004 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.04E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2108.60 secs total energy = -393.60531956 ryd estimated scf accuracy < 0.00000004 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.88E-11, avg # of iterations = 3.2 total cpu time spent up to now is 2110.11 secs total energy = -393.60531955 ryd estimated scf accuracy < 0.00000004 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.88E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2111.55 secs total energy = -393.60531955 ryd estimated scf accuracy < 7.1E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.36E-12, avg # of iterations = 2.8 total cpu time spent up to now is 2113.26 secs total energy = -393.60531955 ryd estimated scf accuracy < 1.3E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.32E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2114.92 secs total energy = -393.60531955 ryd estimated scf accuracy < 3.4E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.49E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2116.61 secs total energy = -393.60531955 ryd estimated scf accuracy < 4.7E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.94E-14, avg # of iterations = 3.0 total cpu time spent up to now is 2118.43 secs total energy = -393.60531955 ryd estimated scf accuracy < 1.4E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.49E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2120.28 secs End of self-consistent calculation ! total energy = -393.60531955 ryd estimated scf accuracy < 3.5E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00088400 0.00179617 -0.00004980 atom 2 type 1 force = -0.00065077 -0.00154126 -0.00061675 atom 3 type 1 force = -0.00121374 0.00110892 0.00054313 atom 4 type 1 force = 0.00124917 -0.00151070 0.00000908 atom 5 type 3 force = 0.00116796 -0.00052765 -0.00074586 atom 6 type 3 force = -0.00068139 0.00020595 -0.00004239 atom 7 type 3 force = -0.00103995 -0.00018684 0.00053292 atom 8 type 3 force = 0.00135498 0.00034151 0.00061549 atom 9 type 4 force = -0.00117278 -0.00004623 0.00074565 atom 10 type 4 force = 0.00061648 -0.00108280 0.00027771 atom 11 type 4 force = 0.00060944 0.00006066 0.00005949 atom 12 type 4 force = -0.00074227 0.00102154 0.00040710 atom 13 type 4 force = 0.00104857 -0.00009696 -0.00047218 atom 14 type 4 force = -0.00064494 -0.00103832 -0.00033802 atom 15 type 4 force = -0.00137329 0.00008876 -0.00074451 atom 16 type 4 force = 0.00063420 0.00107240 -0.00034754 atom 17 type 2 force = 0.00054639 0.00036355 -0.00009544 atom 18 type 2 force = 0.00065826 0.00011682 0.00037087 atom 19 type 2 force = -0.00004379 0.00023134 -0.00006989 atom 20 type 2 force = -0.00040663 -0.00023860 0.00024070 atom 21 type 2 force = -0.00074832 -0.00019658 0.00045401 atom 22 type 2 force = 0.00001277 -0.00029074 0.00006646 atom 23 type 2 force = -0.00031145 0.00021402 -0.00027987 atom 24 type 2 force = -0.00051317 0.00028886 -0.00027050 atom 25 type 2 force = 0.00012857 0.00062263 -0.00017668 atom 26 type 2 force = 0.00036392 -0.00022115 -0.00000238 atom 27 type 2 force = 0.00026757 -0.00042823 -0.00014279 atom 28 type 2 force = 0.00000021 -0.00012707 0.00007200 Total force = 0.006087 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.59 0.00000404 0.00000008 0.00000003 0.59 0.01 0.00 0.00000008 0.00001791 0.00000031 0.01 2.63 0.05 0.00000003 0.00000031 0.00001042 0.00 0.05 1.53 Entering Dynamics; it = 63 time = 0.09002 pico-seconds new lattice vectors (alat unit) : 1.030929486 -0.000000608 0.000043917 -0.000000731 1.268715706 0.000014870 0.000072174 0.000020311 1.710022633 new unit-cell volume = 2101.5607 (a.u.)^3 new positions in cryst coord C 0.639102238 0.449614211 0.625053811 C 0.860780197 0.550688034 0.124901052 C 0.360632423 0.949595416 0.875018865 C 0.139060174 0.050909984 0.375182936 N 0.862510086 0.584856995 0.625188523 N 0.637415121 0.415512958 0.125102667 N 0.137292985 0.084804548 0.874909495 N 0.362486087 0.915786155 0.374950767 O 0.011592792 0.571686869 0.517927287 O 0.885927998 0.707109455 0.730435407 O 0.488467745 0.428428921 0.017836516 O 0.614000932 0.293446833 0.230484532 O 0.988176607 0.071628004 0.982125351 O 0.113986079 0.207142169 0.769692017 O 0.511444052 0.928451394 0.482283362 O 0.386043011 0.794033822 0.269399212 H 0.581099435 0.426108128 0.741787430 H 0.492942528 0.530792149 0.562351937 H 0.687632734 0.308476452 0.567412548 H 0.918890114 0.574083249 0.241671505 H 0.006962683 0.469588755 0.062092993 H 0.812304208 0.691883035 0.067339404 H 0.418665275 0.926232201 0.758219931 H 0.506760640 0.030713028 0.937742617 H 0.312158885 0.808302479 0.932528025 H 0.081006868 0.074210636 0.258437970 H 0.992997382 0.969688337 0.438021019 H 0.187512397 0.192110590 0.432787862 new positions in cart coord (alat unit) C 0.658914126 0.570444918 1.068890917 C 0.887412298 0.698668571 0.213629617 C 0.371849058 1.204784171 1.496332022 C 0.143388275 0.064597832 0.641578176 N 0.889231774 0.742029429 1.069133099 N 0.657138769 0.527169969 0.213962564 N 0.141602470 0.107610548 1.496122329 N 0.373723987 1.161879673 0.641203836 O 0.011988313 0.725318621 0.885676393 O 0.913381497 0.897135168 1.249110501 O 0.503576776 0.543554566 0.030528669 O 0.633008086 0.372304914 0.394165096 O 1.018811233 0.090894920 1.679501042 O 0.117567010 0.262820086 1.316198855 O 0.527296882 1.177950350 0.824751733 O 0.398001985 1.007408418 0.460707512 H 0.599125767 0.540624787 1.268505151 H 0.508229186 0.673435458 0.961664082 H 0.708941588 0.391380027 0.970323085 H 0.947327936 0.728352785 0.413312636 H 0.007182173 0.595775886 0.106187712 H 0.837432714 0.877803746 0.115197867 H 0.431668423 1.175140486 1.296605402 H 0.522502144 0.038984839 1.603583811 H 0.321880511 1.025524801 1.594669757 H 0.083530967 0.094157399 0.441939439 H 1.023741185 1.230267116 0.749083885 H 0.193343155 0.243742399 0.740088132 Ekin = 0.00035958 Ryd T = 17.6 K Etot = -393.60495997 second order charge density extrapolation NEW K-POINTS 0.2424935 0.1970481 0.1461843 0.5000000 0.2425060 0.1970515 -0.1462095 0.5000000 0.2424933 -0.1970512 0.1461890 0.5000000 0.2425057 -0.1970478 -0.1462048 0.5000000 extrapolated charge 96.06795, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2125.69 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2128.06 secs total energy = -393.60516099 ryd estimated scf accuracy < 0.00013644 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2130.40 secs total energy = -393.60534121 ryd estimated scf accuracy < 0.00043381 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2132.06 secs total energy = -393.60536295 ryd estimated scf accuracy < 0.00005636 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.87E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2133.28 secs total energy = -393.60535502 ryd estimated scf accuracy < 0.00002209 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.30E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2135.10 secs total energy = -393.60535943 ryd estimated scf accuracy < 0.00000061 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.37E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2136.85 secs total energy = -393.60535949 ryd estimated scf accuracy < 0.00000013 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2138.52 secs total energy = -393.60535951 ryd estimated scf accuracy < 0.00000003 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.96E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2140.71 secs total energy = -393.60535951 ryd estimated scf accuracy < 0.00000004 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.96E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2142.21 secs total energy = -393.60535950 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.38E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2143.80 secs total energy = -393.60535951 ryd estimated scf accuracy < 1.7E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.73E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2145.37 secs total energy = -393.60535951 ryd estimated scf accuracy < 6.3E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.54E-13, avg # of iterations = 2.0 total cpu time spent up to now is 2146.73 secs total energy = -393.60535951 ryd estimated scf accuracy < 2.5E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.65E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2148.42 secs total energy = -393.60535951 ryd estimated scf accuracy < 6.3E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.59E-14, avg # of iterations = 3.0 total cpu time spent up to now is 2150.25 secs End of self-consistent calculation ! total energy = -393.60535951 ryd estimated scf accuracy < 8.8E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00133376 0.00178079 -0.00001551 atom 2 type 1 force = -0.00062769 -0.00157337 0.00049423 atom 3 type 1 force = -0.00116317 0.00113274 -0.00072340 atom 4 type 1 force = 0.00096556 -0.00162109 0.00026970 atom 5 type 3 force = 0.00119803 -0.00055326 -0.00071056 atom 6 type 3 force = -0.00065256 0.00018959 -0.00002717 atom 7 type 3 force = -0.00118085 -0.00028520 0.00042197 atom 8 type 3 force = 0.00131239 0.00034144 0.00043028 atom 9 type 4 force = -0.00126766 -0.00006716 0.00075768 atom 10 type 4 force = 0.00054453 -0.00106406 0.00027220 atom 11 type 4 force = 0.00061668 0.00004659 0.00006345 atom 12 type 4 force = -0.00062640 0.00109020 0.00032511 atom 13 type 4 force = 0.00108383 -0.00007722 -0.00045161 atom 14 type 4 force = -0.00053407 -0.00104571 -0.00028359 atom 15 type 4 force = -0.00130766 0.00008133 -0.00062107 atom 16 type 4 force = 0.00058782 0.00102344 -0.00032585 atom 17 type 2 force = 0.00046378 0.00028997 0.00008939 atom 18 type 2 force = 0.00031066 0.00041557 0.00013962 atom 19 type 2 force = 0.00001048 0.00003301 -0.00010757 atom 20 type 2 force = -0.00057445 -0.00035428 -0.00044926 atom 21 type 2 force = -0.00058687 -0.00039819 0.00030333 atom 22 type 2 force = -0.00008814 0.00003075 -0.00014294 atom 23 type 2 force = -0.00057987 0.00035944 0.00047480 atom 24 type 2 force = -0.00013264 0.00047387 0.00003756 atom 25 type 2 force = 0.00001567 0.00035122 0.00006578 atom 26 type 2 force = 0.00036231 -0.00017949 0.00006502 atom 27 type 2 force = 0.00054676 -0.00027348 -0.00034776 atom 28 type 2 force = -0.00003020 -0.00014742 -0.00000384 Total force = 0.006090 Total SCF correction = 0.000007 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.58 0.00000409 -0.00000035 0.00000054 0.60 -0.05 0.08 -0.00000035 0.00001872 0.00000006 -0.05 2.75 0.01 0.00000054 0.00000006 0.00000943 0.08 0.01 1.39 Entering Dynamics; it = 64 time = 0.09148 pico-seconds new lattice vectors (alat unit) : 1.031306504 -0.000000941 0.000044330 -0.000001132 1.269020574 0.000015541 0.000072851 0.000021226 1.710210066 new unit-cell volume = 2103.0650 (a.u.)^3 new positions in cryst coord C 0.639166682 0.449683464 0.625053389 C 0.860748279 0.550622815 0.124917234 C 0.360574797 0.949641208 0.874996040 C 0.139129191 0.050814775 0.375194927 N 0.862543500 0.584844434 0.625176591 N 0.637398781 0.415516811 0.125102266 N 0.137268300 0.084799638 0.874914706 N 0.362529981 0.915795456 0.374959338 O 0.011569685 0.571685860 0.517935597 O 0.886002896 0.706989548 0.730458290 O 0.488526955 0.428432550 0.017840219 O 0.613921337 0.293560585 0.230509723 O 0.988216067 0.071625736 0.982115433 O 0.113918813 0.207034100 0.769670224 O 0.511409596 0.928453134 0.482273536 O 0.386128371 0.794155398 0.269370326 H 0.581289139 0.426204311 0.741811504 H 0.493036669 0.530904873 0.562376777 H 0.687643533 0.308498030 0.567352257 H 0.918801799 0.574038804 0.241624345 H 0.006850974 0.469523004 0.062127181 H 0.812298296 0.691888501 0.067333177 H 0.418602118 0.926263742 0.758256356 H 0.506716624 0.030862620 0.937754340 H 0.312163367 0.808415219 0.932546601 H 0.081200977 0.074132970 0.258459705 H 0.993149215 0.969630586 0.437962475 H 0.187477442 0.191974399 0.432784342 new positions in cart coord (alat unit) C 0.659221783 0.570670234 1.069007920 C 0.887703775 0.698753522 0.213681425 C 0.371925803 1.205132465 1.496457779 C 0.143512115 0.064492828 0.641669099 N 0.889591604 0.742192077 1.069230624 N 0.657362151 0.527301438 0.213985868 N 0.141629333 0.107630928 1.496295340 N 0.373905807 1.162170892 0.641289537 O 0.011968976 0.725492101 0.885788069 O 0.913792964 0.897198953 1.249287384 O 0.503821840 0.543689639 0.030538836 O 0.633157528 0.372538737 0.394251825 O 1.019225124 0.090914450 1.679668620 O 0.117541050 0.262746762 1.316306033 O 0.527454125 1.178235885 0.824826155 O 0.398235425 1.007804893 0.460709302 H 0.599540829 0.540877238 1.268685893 H 0.508512292 0.673740680 0.961812532 H 0.709212232 0.391501742 0.970326819 H 0.947583224 0.728471317 0.413278039 H 0.007069449 0.595835664 0.106258131 H 0.837732638 0.878021407 0.115200638 H 0.431761278 1.175463446 1.296810605 H 0.522648431 0.039184728 1.603779854 H 0.322003133 1.025915046 1.594876986 H 0.083761841 0.094081674 0.442025140 H 1.024272053 1.230489524 0.749066928 H 0.193378017 0.243628472 0.740163432 Ekin = 0.00038382 Ryd T = 17.3 K Etot = -393.60497568 second order charge density extrapolation NEW K-POINTS 0.2424049 0.1970007 0.1461681 0.5000000 0.2424174 0.1970043 -0.1461936 0.5000000 0.2424045 -0.1970039 0.1461730 0.5000000 0.2424171 -0.1970003 -0.1461888 0.5000000 extrapolated charge 96.07007, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2155.66 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2158.02 secs total energy = -393.60518886 ryd estimated scf accuracy < 0.00014680 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2160.37 secs total energy = -393.60538102 ryd estimated scf accuracy < 0.00045901 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2162.02 secs total energy = -393.60540222 ryd estimated scf accuracy < 0.00005921 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.17E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2163.24 secs total energy = -393.60539621 ryd estimated scf accuracy < 0.00001930 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2165.09 secs total energy = -393.60540070 ryd estimated scf accuracy < 0.00000057 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.92E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2166.59 secs total energy = -393.60540057 ryd estimated scf accuracy < 0.00000038 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.92E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2168.30 secs total energy = -393.60540063 ryd estimated scf accuracy < 0.00000006 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.21E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2170.34 secs total energy = -393.60540064 ryd estimated scf accuracy < 0.00000004 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.33E-11, avg # of iterations = 3.5 total cpu time spent up to now is 2171.88 secs total energy = -393.60540064 ryd estimated scf accuracy < 0.00000004 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.12E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2173.36 secs total energy = -393.60540064 ryd estimated scf accuracy < 0.00000001 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.10E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2174.85 secs total energy = -393.60540064 ryd estimated scf accuracy < 2.0E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.12E-12, avg # of iterations = 2.5 total cpu time spent up to now is 2176.47 secs total energy = -393.60540064 ryd estimated scf accuracy < 4.3E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.47E-13, avg # of iterations = 2.2 total cpu time spent up to now is 2178.02 secs total energy = -393.60540064 ryd estimated scf accuracy < 5.8E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.02E-14, avg # of iterations = 3.0 total cpu time spent up to now is 2179.77 secs total energy = -393.60540064 ryd estimated scf accuracy < 1.1E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.17E-14, avg # of iterations = 3.0 total cpu time spent up to now is 2181.70 secs End of self-consistent calculation ! total energy = -393.60540064 ryd estimated scf accuracy < 2.0E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00138378 0.00122979 -0.00040718 atom 2 type 1 force = -0.00111512 -0.00088369 -0.00045679 atom 3 type 1 force = -0.00064199 0.00181153 0.00037986 atom 4 type 1 force = 0.00129755 -0.00147080 -0.00002924 atom 5 type 3 force = 0.00115732 -0.00060120 -0.00056902 atom 6 type 3 force = -0.00057160 0.00040865 0.00000755 atom 7 type 3 force = -0.00105238 -0.00047212 0.00018357 atom 8 type 3 force = 0.00114215 0.00034078 0.00023639 atom 9 type 4 force = -0.00120972 -0.00006905 0.00062772 atom 10 type 4 force = 0.00049621 -0.00101814 0.00026712 atom 11 type 4 force = 0.00062392 0.00002960 0.00002716 atom 12 type 4 force = -0.00057541 0.00097783 0.00040118 atom 13 type 4 force = 0.00106877 -0.00007323 -0.00033424 atom 14 type 4 force = -0.00049940 -0.00094523 -0.00031754 atom 15 type 4 force = -0.00112904 0.00007800 -0.00041804 atom 16 type 4 force = 0.00055948 0.00096503 -0.00032353 atom 17 type 2 force = 0.00044572 0.00024955 -0.00010817 atom 18 type 2 force = 0.00048349 0.00026607 0.00028331 atom 19 type 2 force = -0.00021821 0.00076709 0.00032212 atom 20 type 2 force = -0.00043739 -0.00032388 0.00012222 atom 21 type 2 force = -0.00052341 -0.00041971 0.00022796 atom 22 type 2 force = 0.00012519 -0.00074000 0.00021912 atom 23 type 2 force = -0.00050905 0.00033880 0.00004905 atom 24 type 2 force = -0.00083230 -0.00005196 -0.00048442 atom 25 type 2 force = 0.00002626 0.00028862 0.00009003 atom 26 type 2 force = 0.00027121 -0.00016525 -0.00007317 atom 27 type 2 force = 0.00018258 -0.00057456 -0.00007034 atom 28 type 2 force = 0.00005136 0.00005748 0.00014732 Total force = 0.005827 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.55 0.00000363 -0.00000006 0.00000012 0.53 -0.01 0.02 -0.00000006 0.00001769 -0.00000027 -0.01 2.60 -0.04 0.00000012 -0.00000027 0.00001021 0.02 -0.04 1.50 Entering Dynamics; it = 65 time = 0.09293 pico-seconds new lattice vectors (alat unit) : 1.031687684 -0.000001330 0.000044833 -0.000001600 1.269341794 0.000014993 0.000073679 0.000020478 1.710404474 new unit-cell volume = 2104.6140 (a.u.)^3 new positions in cryst coord C 0.639252977 0.449745140 0.625037696 C 0.860691828 0.550587751 0.124902614 C 0.360549928 0.949700987 0.875006174 C 0.139228153 0.050724190 0.375193309 N 0.862585402 0.584826655 0.625164224 N 0.637381924 0.415526891 0.125102427 N 0.137237588 0.084788190 0.874917790 N 0.362582324 0.915808218 0.374965774 O 0.011538446 0.571684405 0.517945329 O 0.886077798 0.706863760 0.730482948 O 0.488590167 0.428434972 0.017841859 O 0.613839058 0.293674788 0.230544845 O 0.988263220 0.071623110 0.982106582 O 0.113847558 0.206923974 0.769642531 O 0.511367099 0.928455532 0.482264108 O 0.386217390 0.794280924 0.269338852 H 0.581511162 0.426305028 0.741776888 H 0.493202726 0.530975833 0.562435943 H 0.687626447 0.308545899 0.567368367 H 0.918695998 0.573974149 0.241648189 H 0.006690855 0.469417629 0.062168831 H 0.812310014 0.691838660 0.067345434 H 0.418487291 0.926326230 0.758258932 H 0.506621504 0.030851373 0.937719820 H 0.312178407 0.808547042 0.932577592 H 0.081394077 0.074036556 0.258426476 H 0.993197290 0.969487754 0.437952598 H 0.187481268 0.191979391 0.432790126 new positions in cart coord (alat unit) C 0.659554756 0.570892252 1.069102675 C 0.887973481 0.698885457 0.213680832 C 0.372037870 1.205512593 1.496644879 C 0.143667533 0.064393833 0.641739318 N 0.889963862 0.742356571 1.069331128 N 0.657587634 0.527447363 0.214010556 N 0.141650657 0.107642927 1.496470727 N 0.374097881 1.162480843 0.641373124 O 0.011941320 0.725673499 0.885905096 O 0.914208242 0.897265494 1.249471627 O 0.504073087 0.543830131 0.030545124 O 0.633306713 0.372777587 0.394356859 O 1.019651240 0.090933004 1.679844874 O 0.117511499 0.262672858 1.316408236 O 0.527605186 1.178536606 0.824903535 O 0.398474299 1.008218975 0.460707603 H 0.599991876 0.541141207 1.268770971 H 0.508871768 0.674000678 0.962023026 H 0.709457046 0.391660910 0.970464849 H 0.947824233 0.728573103 0.413365937 H 0.006906702 0.595852679 0.106341184 H 0.838054092 0.878180024 0.115234723 H 0.431802571 1.175839569 1.296962120 H 0.522744207 0.039179466 1.603903352 H 0.322138036 1.026341235 1.595111004 H 0.083992189 0.093982879 0.442018559 H 1.024700130 1.230618972 0.749135147 H 0.193453695 0.243696078 0.740257451 Ekin = 0.00041174 Ryd T = 17.1 K Etot = -393.60498889 second order charge density extrapolation NEW K-POINTS 0.2423153 0.1969510 0.1461515 0.5000000 0.2423280 0.1969545 -0.1461771 0.5000000 0.2423148 -0.1969539 0.1461562 0.5000000 0.2423275 -0.1969504 -0.1461723 0.5000000 extrapolated charge 96.07191, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2187.19 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2189.56 secs total energy = -393.60521861 ryd estimated scf accuracy < 0.00015561 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2191.90 secs total energy = -393.60542229 ryd estimated scf accuracy < 0.00048985 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2193.55 secs total energy = -393.60544761 ryd estimated scf accuracy < 0.00006306 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.57E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2194.78 secs total energy = -393.60543895 ryd estimated scf accuracy < 0.00002548 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.65E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2196.60 secs total energy = -393.60544337 ryd estimated scf accuracy < 0.00000114 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2198.08 secs total energy = -393.60544331 ryd estimated scf accuracy < 0.00000038 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.95E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2199.78 secs total energy = -393.60544337 ryd estimated scf accuracy < 0.00000004 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.65E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2202.25 secs total energy = -393.60544339 ryd estimated scf accuracy < 0.00000007 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.65E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2203.75 secs total energy = -393.60544337 ryd estimated scf accuracy < 0.00000004 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.65E-11, avg # of iterations = 2.5 total cpu time spent up to now is 2205.44 secs total energy = -393.60544338 ryd estimated scf accuracy < 2.1E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.22E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2207.08 secs total energy = -393.60544338 ryd estimated scf accuracy < 9.8E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.02E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2208.53 secs total energy = -393.60544338 ryd estimated scf accuracy < 3.2E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.29E-13, avg # of iterations = 2.0 total cpu time spent up to now is 2210.12 secs total energy = -393.60544338 ryd estimated scf accuracy < 3.6E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.72E-14, avg # of iterations = 3.0 total cpu time spent up to now is 2211.97 secs End of self-consistent calculation ! total energy = -393.60544338 ryd estimated scf accuracy < 8.0E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00170419 0.00104873 -0.00040446 atom 2 type 1 force = -0.00113078 -0.00098849 0.00020324 atom 3 type 1 force = -0.00105541 0.00173834 0.00002081 atom 4 type 1 force = 0.00080544 -0.00096756 0.00034385 atom 5 type 3 force = 0.00104965 -0.00064079 -0.00035268 atom 6 type 3 force = -0.00062457 0.00053244 0.00010107 atom 7 type 3 force = -0.00076864 -0.00047733 0.00004046 atom 8 type 3 force = 0.00092408 0.00038825 -0.00000787 atom 9 type 4 force = -0.00101950 -0.00005929 0.00039600 atom 10 type 4 force = 0.00044344 -0.00100484 0.00023024 atom 11 type 4 force = 0.00060213 -0.00001734 0.00001478 atom 12 type 4 force = -0.00045649 0.00104881 0.00027449 atom 13 type 4 force = 0.00097436 -0.00007718 -0.00023090 atom 14 type 4 force = -0.00045350 -0.00098898 -0.00025694 atom 15 type 4 force = -0.00087175 0.00005181 -0.00014755 atom 16 type 4 force = 0.00054590 0.00089142 -0.00031826 atom 17 type 2 force = 0.00028930 0.00017403 0.00020111 atom 18 type 2 force = 0.00023002 0.00040711 0.00005588 atom 19 type 2 force = -0.00021251 0.00088114 0.00028940 atom 20 type 2 force = -0.00053364 -0.00035702 -0.00032481 atom 21 type 2 force = -0.00038873 -0.00039294 0.00011804 atom 22 type 2 force = 0.00011780 -0.00075475 0.00015201 atom 23 type 2 force = -0.00051488 0.00030949 0.00015083 atom 24 type 2 force = -0.00054873 0.00026956 -0.00026592 atom 25 type 2 force = -0.00001523 0.00011335 0.00011034 atom 26 type 2 force = 0.00029951 -0.00021535 0.00025961 atom 27 type 2 force = 0.00075394 -0.00017726 -0.00045174 atom 28 type 2 force = -0.00014539 -0.00073537 -0.00020103 Total force = 0.005485 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.50 0.00000388 -0.00000043 0.00000024 0.57 -0.06 0.03 -0.00000043 0.00001695 -0.00000033 -0.06 2.49 -0.05 0.00000024 -0.00000033 0.00000985 0.03 -0.05 1.45 Entering Dynamics; it = 66 time = 0.09438 pico-seconds new lattice vectors (alat unit) : 1.032073323 -0.000002130 0.000045516 -0.000002563 1.269678691 0.000014758 0.000074801 0.000020157 1.710605615 new unit-cell volume = 2106.2072 (a.u.)^3 new positions in cryst coord C 0.639363978 0.449800249 0.625021818 C 0.860632911 0.550545706 0.124909596 C 0.360501481 0.949764973 0.875006437 C 0.139322358 0.050631731 0.375218336 N 0.862634494 0.584802153 0.625154374 N 0.637361972 0.415540806 0.125104440 N 0.137203746 0.084770899 0.874918776 N 0.362638653 0.915827647 0.374965295 O 0.011499615 0.571682565 0.517954353 O 0.886149698 0.706730210 0.730505785 O 0.488656893 0.428433328 0.017842843 O 0.613770813 0.293803911 0.230569925 O 0.988317041 0.071619627 0.982098908 O 0.113780698 0.206804425 0.769619414 O 0.511317865 0.928457903 0.482259211 O 0.386313005 0.794408451 0.269304748 H 0.581674795 0.426385462 0.741850062 H 0.493302780 0.531128233 0.562449007 H 0.687591454 0.308665687 0.567396887 H 0.918572137 0.573907178 0.241598832 H 0.006506463 0.469264464 0.062202009 H 0.812331151 0.691727707 0.067361340 H 0.418325472 0.926404895 0.758288563 H 0.506491900 0.030909294 0.937682685 H 0.312161566 0.808641029 0.932647833 H 0.081522056 0.073961215 0.258496778 H 0.993341503 0.969467320 0.437900068 H 0.187468340 0.191928911 0.432778603 new positions in cart coord (alat unit) C 0.659916105 0.571113028 1.069201571 C 0.888244201 0.699016835 0.213718353 C 0.372126978 1.205913217 1.496821349 C 0.143818826 0.064293296 0.641857682 N 0.890347312 0.742521596 1.069440476 N 0.657812581 0.527604471 0.214039500 N 0.141669553 0.107649147 1.496648467 N 0.374295380 1.162813634 0.641447759 O 0.011905724 0.725863587 0.886024584 O 0.914624295 0.897333125 1.249658060 O 0.504329980 0.543971986 0.030550632 O 0.633472976 0.373039905 0.394446481 O 1.020088930 0.090951605 1.680029947 O 0.117487061 0.262590443 1.316523521 O 0.527751221 1.178851847 0.824992289 O 0.398721455 1.008648088 0.460703522 H 0.600385437 0.541386249 1.269045650 H 0.509165350 0.674372486 0.962158721 H 0.709686447 0.391916217 0.970628152 H 0.948050398 0.728680627 0.413330598 H 0.006718597 0.595816330 0.106410327 H 0.838388576 0.878271557 0.115275868 H 0.431796906 1.176250947 1.297165385 H 0.522806838 0.039262693 1.604028774 H 0.322241315 1.026732418 1.595418761 H 0.084155885 0.093912016 0.442190842 H 1.025231537 1.230918708 0.749133834 H 0.193512952 0.243696373 0.740324873 Ekin = 0.00044079 Ryd T = 16.8 K Etot = -393.60500259 second order charge density extrapolation NEW K-POINTS 0.2422248 0.1968990 0.1461342 0.5000000 0.2422377 0.1969024 -0.1461600 0.5000000 0.2422240 -0.1969014 0.1461388 0.5000000 0.2422369 -0.1968980 -0.1461553 0.5000000 extrapolated charge 96.07378, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2217.39 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2219.75 secs total energy = -393.60525561 ryd estimated scf accuracy < 0.00015877 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2222.10 secs total energy = -393.60546643 ryd estimated scf accuracy < 0.00051357 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2223.77 secs total energy = -393.60549380 ryd estimated scf accuracy < 0.00006706 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.99E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2225.01 secs total energy = -393.60548173 ryd estimated scf accuracy < 0.00002986 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.11E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2226.83 secs total energy = -393.60548775 ryd estimated scf accuracy < 0.00000056 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.88E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2228.81 secs total energy = -393.60548797 ryd estimated scf accuracy < 0.00000012 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2230.58 secs total energy = -393.60548796 ryd estimated scf accuracy < 0.00000009 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.94E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2232.29 secs total energy = -393.60548797 ryd estimated scf accuracy < 0.00000005 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.94E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2233.91 secs total energy = -393.60548797 ryd estimated scf accuracy < 0.00000001 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2235.50 secs total energy = -393.60548797 ryd estimated scf accuracy < 1.2E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.29E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2236.95 secs total energy = -393.60548797 ryd estimated scf accuracy < 4.1E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.24E-13, avg # of iterations = 2.0 total cpu time spent up to now is 2238.42 secs total energy = -393.60548797 ryd estimated scf accuracy < 1.2E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.24E-13, avg # of iterations = 3.2 total cpu time spent up to now is 2240.20 secs total energy = -393.60548797 ryd estimated scf accuracy < 4.7E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.87E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2241.93 secs End of self-consistent calculation ! total energy = -393.60548797 ryd estimated scf accuracy < 5.3E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00077453 0.00173789 0.00059954 atom 2 type 1 force = -0.00121345 -0.00154816 -0.00023484 atom 3 type 1 force = -0.00152052 0.00138361 0.00050210 atom 4 type 1 force = 0.00114626 -0.00034481 0.00030948 atom 5 type 3 force = 0.00087520 -0.00070095 -0.00009974 atom 6 type 3 force = -0.00061821 0.00079430 0.00009960 atom 7 type 3 force = -0.00055049 -0.00054473 -0.00003514 atom 8 type 3 force = 0.00070505 0.00037767 -0.00010687 atom 9 type 4 force = -0.00075957 -0.00005778 0.00010032 atom 10 type 4 force = 0.00042614 -0.00093196 0.00024831 atom 11 type 4 force = 0.00057110 -0.00004099 -0.00002762 atom 12 type 4 force = -0.00042554 0.00089975 0.00038791 atom 13 type 4 force = 0.00084324 -0.00007193 -0.00009319 atom 14 type 4 force = -0.00043997 -0.00092841 -0.00031257 atom 15 type 4 force = -0.00064702 0.00002989 0.00001668 atom 16 type 4 force = 0.00050518 0.00088121 -0.00030312 atom 17 type 2 force = 0.00050414 0.00029587 -0.00077832 atom 18 type 2 force = 0.00067969 0.00003712 0.00038718 atom 19 type 2 force = -0.00005173 0.00040802 -0.00004032 atom 20 type 2 force = -0.00035945 -0.00027744 0.00021212 atom 21 type 2 force = -0.00038139 -0.00023756 0.00013999 atom 22 type 2 force = 0.00006275 -0.00049217 -0.00004882 atom 23 type 2 force = -0.00038125 0.00018603 -0.00015969 atom 24 type 2 force = -0.00039672 0.00040930 -0.00016488 atom 25 type 2 force = 0.00011670 0.00043755 -0.00015557 atom 26 type 2 force = 0.00022807 -0.00019198 -0.00011010 atom 27 type 2 force = 0.00045321 -0.00050251 -0.00009326 atom 28 type 2 force = -0.00014595 -0.00100681 -0.00023921 Total force = 0.005380 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.58 0.00000434 -0.00000020 0.00000014 0.64 -0.03 0.02 -0.00000020 0.00001724 -0.00000004 -0.03 2.54 -0.01 0.00000014 -0.00000004 0.00001075 0.02 -0.01 1.58 Entering Dynamics; it = 67 time = 0.09583 pico-seconds new lattice vectors (alat unit) : 1.032463945 -0.000003123 0.000046305 -0.000003758 1.270031555 0.000014490 0.000076097 0.000019791 1.710814103 new unit-cell volume = 2107.8468 (a.u.)^3 new positions in cryst coord C 0.639404732 0.449878496 0.625042560 C 0.860577487 0.550487589 0.124902740 C 0.360426682 0.949819399 0.875021658 C 0.139451731 0.050601358 0.375239384 N 0.862685796 0.584768470 0.625151006 N 0.637341978 0.415561984 0.125106389 N 0.137172542 0.084745436 0.874917502 N 0.362696258 0.915852928 0.374959885 O 0.011454928 0.571679778 0.517957757 O 0.886225909 0.706594022 0.730533008 O 0.488726609 0.428429200 0.017840744 O 0.613698515 0.293928624 0.230610423 O 0.988376687 0.071615476 0.982094994 O 0.113710508 0.206683483 0.769588859 O 0.511264942 0.928459882 0.482260165 O 0.386406957 0.794542737 0.269270164 H 0.581728268 0.426410931 0.741793796 H 0.493460427 0.531129855 0.562503980 H 0.687570044 0.308813991 0.567382276 H 0.918469530 0.573842003 0.241641760 H 0.006257377 0.469140412 0.062257588 H 0.812353771 0.691581076 0.067348295 H 0.418156984 0.926470991 0.758242220 H 0.506353552 0.031029417 0.937648297 H 0.312188908 0.808721907 0.932624948 H 0.081618911 0.073894344 0.258464412 H 0.993463968 0.969347992 0.437887746 H 0.187445599 0.191797805 0.432755734 new positions in cart coord (alat unit) C 0.660208206 0.571370260 1.069367752 C 0.888522664 0.699136393 0.213733194 C 0.372190571 1.206316800 1.497029846 C 0.144007249 0.064272313 0.641972021 N 0.890737355 0.742684088 1.069565578 N 0.658040571 0.527777318 0.214069308 N 0.141691964 0.107646265 1.496828782 N 0.374495901 1.163168406 0.641516726 O 0.011864067 0.726061573 0.886138250 O 0.915049235 0.897408394 1.249857448 O 0.504592350 0.544117429 0.030551035 O 0.633638034 0.373301275 0.394564241 O 1.020537759 0.090970264 1.680228770 O 0.117459787 0.262509422 1.316631733 O 0.527895828 1.179181295 0.825094619 O 0.398968756 1.009098470 0.460700600 H 0.600668309 0.541568201 1.269104403 H 0.509520908 0.674561266 0.962370288 H 0.709933296 0.392212595 0.970721912 H 0.948302906 0.728799365 0.413454976 H 0.006463490 0.595824340 0.106518248 H 0.838728506 0.878328585 0.115268051 H 0.431786228 1.176661094 1.297244271 H 0.522863022 0.039425314 1.604165826 H 0.322391722 1.027119824 1.595574088 H 0.084287974 0.093853009 0.442189412 H 1.025745407 1.231108101 0.749204580 H 0.193563034 0.243597244 0.740376071 Ekin = 0.00047536 Ryd T = 16.6 K Etot = -393.60501261 second order charge density extrapolation NEW K-POINTS 0.2421332 0.1968446 0.1461162 0.5000000 0.2421464 0.1968479 -0.1461423 0.5000000 0.2421321 -0.1968465 0.1461208 0.5000000 0.2421452 -0.1968431 -0.1461378 0.5000000 extrapolated charge 96.07572, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2247.35 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2249.71 secs total energy = -393.60528360 ryd estimated scf accuracy < 0.00017224 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.79E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2252.08 secs total energy = -393.60550911 ryd estimated scf accuracy < 0.00054818 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.79E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2253.73 secs total energy = -393.60553721 ryd estimated scf accuracy < 0.00007060 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.35E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2254.95 secs total energy = -393.60552645 ryd estimated scf accuracy < 0.00002799 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2256.78 secs total energy = -393.60553269 ryd estimated scf accuracy < 0.00000049 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.14E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2258.78 secs total energy = -393.60553284 ryd estimated scf accuracy < 0.00000010 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2260.88 secs total energy = -393.60553283 ryd estimated scf accuracy < 0.00000013 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2262.68 secs total energy = -393.60553285 ryd estimated scf accuracy < 0.00000005 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.41E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2264.35 secs total energy = -393.60553285 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.25E-11, avg # of iterations = 2.2 total cpu time spent up to now is 2265.88 secs total energy = -393.60553285 ryd estimated scf accuracy < 3.0E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.14E-12, avg # of iterations = 2.5 total cpu time spent up to now is 2267.45 secs total energy = -393.60553285 ryd estimated scf accuracy < 6.2E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.48E-13, avg # of iterations = 2.2 total cpu time spent up to now is 2268.97 secs total energy = -393.60553285 ryd estimated scf accuracy < 1.8E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.87E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2270.55 secs total energy = -393.60553285 ryd estimated scf accuracy < 8.8E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.15E-14, avg # of iterations = 3.2 total cpu time spent up to now is 2272.33 secs End of self-consistent calculation ! total energy = -393.60553285 ryd estimated scf accuracy < 6.6E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00140798 0.00142317 0.00015012 atom 2 type 1 force = -0.00143741 -0.00164646 0.00080155 atom 3 type 1 force = -0.00126447 0.00155863 -0.00033731 atom 4 type 1 force = 0.00020640 -0.00131707 -0.00067393 atom 5 type 3 force = 0.00053237 -0.00063758 0.00021202 atom 6 type 3 force = -0.00069932 0.00075623 0.00029355 atom 7 type 3 force = -0.00050676 -0.00053910 -0.00014037 atom 8 type 3 force = 0.00058507 0.00052086 -0.00015565 atom 9 type 4 force = -0.00067380 -0.00010734 -0.00002345 atom 10 type 4 force = 0.00045444 -0.00091415 0.00023838 atom 11 type 4 force = 0.00056700 -0.00006813 0.00000061 atom 12 type 4 force = -0.00036351 0.00100801 0.00020692 atom 13 type 4 force = 0.00072708 -0.00004386 -0.00001358 atom 14 type 4 force = -0.00038183 -0.00099371 -0.00021081 atom 15 type 4 force = -0.00047848 -0.00002457 0.00011135 atom 16 type 4 force = 0.00044852 0.00085306 -0.00027809 atom 17 type 2 force = 0.00043922 0.00027194 -0.00019396 atom 18 type 2 force = 0.00027162 0.00044146 0.00006622 atom 19 type 2 force = -0.00003589 0.00028797 -0.00004649 atom 20 type 2 force = -0.00049957 -0.00032538 -0.00041063 atom 21 type 2 force = 0.00012159 -0.00044542 -0.00015106 atom 22 type 2 force = 0.00000068 -0.00015812 -0.00021509 atom 23 type 2 force = -0.00047506 0.00026503 0.00048479 atom 24 type 2 force = -0.00043299 0.00030799 -0.00020051 atom 25 type 2 force = 0.00005887 0.00030226 0.00000963 atom 26 type 2 force = 0.00045487 -0.00025989 0.00063116 atom 27 type 2 force = 0.00087304 -0.00018922 -0.00034069 atom 28 type 2 force = 0.00010038 -0.00032660 0.00018532 Total force = 0.005397 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.60 0.00000471 -0.00000075 0.00000011 0.69 -0.11 0.02 -0.00000075 0.00001820 0.00000027 -0.11 2.68 0.04 0.00000011 0.00000027 0.00000973 0.02 0.04 1.43 Entering Dynamics; it = 68 time = 0.09728 pico-seconds new lattice vectors (alat unit) : 1.032859970 -0.000004832 0.000047174 -0.000005814 1.270401281 0.000014720 0.000077525 0.000020106 1.711029255 new unit-cell volume = 2109.5344 (a.u.)^3 new positions in cryst coord C 0.639486574 0.449944552 0.625047376 C 0.860516154 0.550430618 0.124924217 C 0.360358923 0.949888027 0.875009917 C 0.139456251 0.050568370 0.375226413 N 0.862727073 0.584727733 0.625161361 N 0.637315984 0.415584724 0.125113106 N 0.137139634 0.084716879 0.874911885 N 0.362747016 0.915890124 0.374951603 O 0.011407011 0.571673485 0.517956656 O 0.886310433 0.706455281 0.730560120 O 0.488799320 0.428422016 0.017840818 O 0.613637575 0.294067765 0.230631529 O 0.988440917 0.071612348 0.982094321 O 0.113648716 0.206551362 0.769568035 O 0.511211864 0.928457559 0.482267806 O 0.386497631 0.794684159 0.269235603 H 0.581845419 0.426470131 0.741768000 H 0.493528386 0.531234176 0.562511832 H 0.687544020 0.308984037 0.567361594 H 0.918378466 0.573794343 0.241591536 H 0.006287914 0.469072172 0.062238196 H 0.812353050 0.691513241 0.067273239 H 0.418057749 0.926516394 0.758308897 H 0.506154152 0.031143022 0.937592275 H 0.312213458 0.808826725 0.932629114 H 0.081681379 0.073866140 0.258520988 H 0.993684369 0.969314615 0.437834960 H 0.187489453 0.191701796 0.432804249 new positions in cart coord (alat unit) C 0.660545925 0.571619612 1.069511136 C 0.888799174 0.699266115 0.213797686 C 0.372262619 1.206754818 1.497198548 C 0.144067574 0.064248993 0.642030692 N 0.891121325 0.742847262 1.069718683 N 0.658265451 0.527958802 0.214108367 N 0.141713374 0.107641359 1.497007547 N 0.374690615 1.163553773 0.641583756 O 0.011818676 0.726265086 0.886247945 O 0.915487097 0.897492099 1.250061947 O 0.504860143 0.544265874 0.030555526 O 0.633817858 0.373585737 0.394650570 O 1.020996777 0.090991387 1.680439798 O 0.117441669 0.262418038 1.316761824 O 0.528042261 1.179520899 0.825212109 O 0.399214184 1.009571319 0.460699924 H 0.601019869 0.541800302 1.269220473 H 0.509786234 0.674889502 0.962505303 H 0.710178885 0.392541801 0.970809268 H 0.948571748 0.728949488 0.413421956 H 0.006496632 0.595911109 0.106498576 H 0.839048142 0.878496734 0.115154981 H 0.431848516 1.177060840 1.297522067 H 0.522858869 0.039580539 1.604272148 H 0.322540382 1.027551751 1.595782332 H 0.084385039 0.093844443 0.442341915 H 1.026365115 1.231422530 0.749209570 H 0.193682789 0.243546003 0.740552398 Ekin = 0.00049835 Ryd T = 16.4 K Etot = -393.60503449 second order charge density extrapolation NEW K-POINTS 0.2420406 0.1967876 0.1460976 0.5000000 0.2420540 0.1967910 -0.1461242 0.5000000 0.2420388 -0.1967888 0.1461022 0.5000000 0.2420521 -0.1967854 -0.1461195 0.5000000 extrapolated charge 96.07798, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2278.05 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.88E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2280.44 secs total energy = -393.60530949 ryd estimated scf accuracy < 0.00018754 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2282.79 secs total energy = -393.60555061 ryd estimated scf accuracy < 0.00058162 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2284.44 secs total energy = -393.60558046 ryd estimated scf accuracy < 0.00007349 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.66E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2285.66 secs total energy = -393.60557104 ryd estimated scf accuracy < 0.00002753 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.87E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2287.48 secs total energy = -393.60557664 ryd estimated scf accuracy < 0.00000080 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.38E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2289.23 secs total energy = -393.60557674 ryd estimated scf accuracy < 0.00000017 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.75E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2291.03 secs total energy = -393.60557673 ryd estimated scf accuracy < 0.00000009 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.01E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2292.88 secs total energy = -393.60557675 ryd estimated scf accuracy < 0.00000005 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.70E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2294.56 secs total energy = -393.60557674 ryd estimated scf accuracy < 0.00000003 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.45E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2296.09 secs total energy = -393.60557675 ryd estimated scf accuracy < 3.6E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.76E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2297.65 secs total energy = -393.60557675 ryd estimated scf accuracy < 8.9E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.23E-13, avg # of iterations = 2.0 total cpu time spent up to now is 2299.03 secs total energy = -393.60557675 ryd estimated scf accuracy < 2.8E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.90E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2300.78 secs total energy = -393.60557675 ryd estimated scf accuracy < 3.1E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.22E-14, avg # of iterations = 3.2 total cpu time spent up to now is 2302.67 secs End of self-consistent calculation ! total energy = -393.60557675 ryd estimated scf accuracy < 7.3E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00092391 0.00199851 -0.00018339 atom 2 type 1 force = -0.00100788 -0.00160818 -0.00079693 atom 3 type 1 force = -0.00161125 0.00145639 0.00023647 atom 4 type 1 force = 0.00138550 -0.00096270 -0.00015776 atom 5 type 3 force = 0.00053144 -0.00059101 0.00008200 atom 6 type 3 force = -0.00044746 0.00095687 0.00014560 atom 7 type 3 force = -0.00043874 -0.00067463 -0.00012306 atom 8 type 3 force = 0.00035483 0.00059513 -0.00018930 atom 9 type 4 force = -0.00071329 -0.00012156 0.00004953 atom 10 type 4 force = 0.00042624 -0.00087395 0.00030856 atom 11 type 4 force = 0.00051843 -0.00004802 -0.00004694 atom 12 type 4 force = -0.00039446 0.00078785 0.00045034 atom 13 type 4 force = 0.00068807 -0.00004762 0.00001107 atom 14 type 4 force = -0.00039870 -0.00085288 -0.00034866 atom 15 type 4 force = -0.00057268 0.00000226 -0.00001491 atom 16 type 4 force = 0.00041256 0.00087440 -0.00023989 atom 17 type 2 force = 0.00039262 0.00023140 -0.00001958 atom 18 type 2 force = 0.00072508 0.00020546 0.00037376 atom 19 type 2 force = 0.00006804 -0.00010173 -0.00022152 atom 20 type 2 force = -0.00037150 -0.00022388 0.00016442 atom 21 type 2 force = -0.00071012 -0.00001251 0.00041344 atom 22 type 2 force = 0.00015665 -0.00070443 0.00017640 atom 23 type 2 force = -0.00032622 0.00020658 -0.00017654 atom 24 type 2 force = -0.00020667 0.00040324 -0.00002524 atom 25 type 2 force = 0.00007375 0.00034100 0.00003240 atom 26 type 2 force = 0.00032178 -0.00014727 0.00002422 atom 27 type 2 force = 0.00027485 -0.00057140 0.00008115 atom 28 type 2 force = -0.00005476 -0.00051731 -0.00000563 Total force = 0.005392 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.63 0.00000376 0.00000024 -0.00000007 0.55 0.04 -0.01 0.00000024 0.00001809 0.00000012 0.04 2.66 0.02 -0.00000007 0.00000012 0.00001135 -0.01 0.02 1.67 Entering Dynamics; it = 69 time = 0.09874 pico-seconds new lattice vectors (alat unit) : 1.033260317 -0.000004413 0.000046823 -0.000005309 1.270787784 0.000014803 0.000076948 0.000020219 1.711252179 new unit-cell volume = 2111.2692 (a.u.)^3 new positions in cryst coord C 0.639537681 0.450036741 0.625040835 C 0.860474257 0.550375401 0.124902480 C 0.360268879 0.949953724 0.875018380 C 0.139491803 0.050549642 0.375224512 N 0.862774827 0.584684537 0.625165720 N 0.637297520 0.415617659 0.125116702 N 0.137110808 0.084680470 0.874906976 N 0.362781817 0.915938468 0.374940130 O 0.011355212 0.571666282 0.517958895 O 0.886393900 0.706315219 0.730597377 O 0.488874706 0.428416358 0.017836585 O 0.613565153 0.294184949 0.230682421 O 0.988509215 0.071608486 0.982095008 O 0.113577192 0.206427001 0.769529610 O 0.511155737 0.928457783 0.482266808 O 0.386583902 0.794834157 0.269204773 H 0.582003671 0.426545830 0.741764922 H 0.493681721 0.531264598 0.562560299 H 0.687549003 0.308974864 0.567353417 H 0.918288019 0.573750327 0.241621956 H 0.006240063 0.469077378 0.062255788 H 0.812378952 0.691420633 0.067292985 H 0.417986360 0.926553650 0.758278236 H 0.506038115 0.031335272 0.937585179 H 0.312248295 0.808957337 0.932638527 H 0.081783619 0.073828769 0.258519767 H 0.993751422 0.969179076 0.437852883 H 0.187470088 0.191570924 0.432801307 new positions in cart coord (alat unit) C 0.660854614 0.571911008 1.069639097 C 0.889100593 0.699409065 0.213788078 C 0.372313824 1.207205691 1.497408042 C 0.144159950 0.064244839 0.642111043 N 0.891515992 0.743018801 1.069865254 N 0.658501658 0.528161562 0.214142221 N 0.141738030 0.107627992 1.497194142 N 0.374872043 1.163969397 0.641647660 O 0.011769710 0.726476951 0.886367283 O 0.915928110 0.897587613 1.250288313 O 0.505133932 0.544424478 0.030552127 O 0.633988713 0.373848596 0.394788879 O 1.021462535 0.091014685 1.680659568 O 0.117412924 0.262339969 1.316867597 O 0.528189119 1.179880305 0.825317804 O 0.399458300 1.010069274 0.460707121 H 0.601416110 0.542061660 1.269380404 H 0.510142199 0.675133757 0.962713517 H 0.710459117 0.392649920 0.970921538 H 0.948846115 0.729115740 0.413527589 H 0.006449909 0.596099033 0.106542588 H 0.839400440 0.878646670 0.115203540 H 0.431942147 1.177466548 1.297638570 H 0.522941082 0.039837205 1.604468838 H 0.322701242 1.028030581 1.596006308 H 0.084523268 0.093825564 0.442397436 H 1.026832456 1.231625399 0.749337577 H 0.193737689 0.243453913 0.740643794 Ekin = 0.00051211 Ryd T = 16.1 K Etot = -393.60506464 second order charge density extrapolation NEW K-POINTS 0.2419468 0.1967277 0.1460786 0.5000000 0.2419600 0.1967311 -0.1461051 0.5000000 0.2419451 -0.1967291 0.1460833 0.5000000 0.2419584 -0.1967256 -0.1461004 0.5000000 extrapolated charge 96.08008, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2308.09 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.05E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2310.46 secs total energy = -393.60533365 ryd estimated scf accuracy < 0.00020146 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2312.80 secs total energy = -393.60559174 ryd estimated scf accuracy < 0.00061264 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2314.45 secs total energy = -393.60562227 ryd estimated scf accuracy < 0.00007719 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2315.70 secs total energy = -393.60561518 ryd estimated scf accuracy < 0.00002697 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.81E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2317.52 secs total energy = -393.60561979 ryd estimated scf accuracy < 0.00000209 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.18E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2318.75 secs total energy = -393.60561938 ryd estimated scf accuracy < 0.00000181 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2320.12 secs total energy = -393.60561902 ryd estimated scf accuracy < 0.00000068 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.13E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2321.86 secs total energy = -393.60561928 ryd estimated scf accuracy < 0.00000014 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2323.21 secs total energy = -393.60561924 ryd estimated scf accuracy < 0.00000010 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2324.67 secs total energy = -393.60561925 ryd estimated scf accuracy < 0.00000002 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.99E-11, avg # of iterations = 2.5 total cpu time spent up to now is 2326.15 secs total energy = -393.60561925 ryd estimated scf accuracy < 6.9E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.22E-12, avg # of iterations = 2.5 total cpu time spent up to now is 2327.54 secs total energy = -393.60561925 ryd estimated scf accuracy < 2.3E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.37E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2329.05 secs total energy = -393.60561925 ryd estimated scf accuracy < 6.2E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.42E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2330.79 secs total energy = -393.60561925 ryd estimated scf accuracy < 2.0E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.08E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2332.51 secs total energy = -393.60561925 ryd estimated scf accuracy < 1.6E-11 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.66E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2334.52 secs End of self-consistent calculation ! total energy = -393.60561925 ryd estimated scf accuracy < 7.6E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00160454 0.00069416 -0.00018982 atom 2 type 1 force = -0.00086277 -0.00160699 0.00013792 atom 3 type 1 force = -0.00079758 0.00192625 -0.00023042 atom 4 type 1 force = 0.00094511 -0.00194635 -0.00001340 atom 5 type 3 force = 0.00039575 -0.00040964 0.00017601 atom 6 type 3 force = -0.00039011 0.00061209 0.00039250 atom 7 type 3 force = -0.00050597 -0.00050487 -0.00036893 atom 8 type 3 force = 0.00027247 0.00064470 -0.00013018 atom 9 type 4 force = -0.00063666 -0.00012668 0.00003300 atom 10 type 4 force = 0.00039844 -0.00099861 0.00018000 atom 11 type 4 force = 0.00053358 -0.00005206 0.00005788 atom 12 type 4 force = -0.00028093 0.00119140 -0.00000621 atom 13 type 4 force = 0.00064566 -0.00002710 0.00000050 atom 14 type 4 force = -0.00033639 -0.00103293 -0.00011407 atom 15 type 4 force = -0.00062932 0.00004247 -0.00006549 atom 16 type 4 force = 0.00032621 0.00088156 -0.00026588 atom 17 type 2 force = 0.00035762 0.00025259 -0.00007842 atom 18 type 2 force = 0.00034667 0.00052788 0.00005298 atom 19 type 2 force = -0.00017039 0.00079189 0.00020385 atom 20 type 2 force = -0.00052876 -0.00032537 -0.00048310 atom 21 type 2 force = -0.00073832 -0.00012375 0.00036995 atom 22 type 2 force = 0.00007022 -0.00052725 0.00003636 atom 23 type 2 force = -0.00051893 0.00032489 0.00048197 atom 24 type 2 force = -0.00066419 0.00000145 -0.00036563 atom 25 type 2 force = 0.00001113 0.00012362 0.00020656 atom 26 type 2 force = 0.00028735 -0.00014371 0.00010155 atom 27 type 2 force = 0.00083920 -0.00012325 -0.00036307 atom 28 type 2 force = 0.00002635 -0.00006639 0.00024357 Total force = 0.005408 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.42 0.00000275 -0.00000024 0.00000030 0.40 -0.03 0.04 -0.00000024 0.00001725 -0.00000007 -0.03 2.54 -0.01 0.00000030 -0.00000007 0.00000892 0.04 -0.01 1.31 Entering Dynamics; it = 70 time = 0.10019 pico-seconds new lattice vectors (alat unit) : 1.033663836 -0.000004636 0.000047052 -0.000005578 1.271190304 0.000014774 0.000077325 0.000020179 1.711481221 new unit-cell volume = 2113.0455 (a.u.)^3 new positions in cryst coord C 0.639635767 0.450069149 0.625033877 C 0.860431362 0.550310047 0.124907464 C 0.360223359 0.950046528 0.875009756 C 0.139514235 0.050509879 0.375224433 N 0.862824099 0.584643022 0.625179225 N 0.637275155 0.415645931 0.125130570 N 0.137075887 0.084652405 0.874891375 N 0.362810476 0.915994175 0.374931800 O 0.011299809 0.571657271 0.517960633 O 0.886468142 0.706162315 0.730617810 O 0.488951561 0.428410232 0.017841801 O 0.613528607 0.294314423 0.230681334 O 0.988581477 0.071606047 0.982095031 O 0.113522556 0.206288569 0.769518522 O 0.511096503 0.928461099 0.482263021 O 0.386654704 0.794991937 0.269168940 H 0.582183095 0.426649609 0.741740421 H 0.493775057 0.531392389 0.562566341 H 0.687535015 0.309024906 0.567364884 H 0.918205274 0.573708847 0.241571309 H 0.006120539 0.469059665 0.062291413 H 0.812400294 0.691283874 0.067298732 H 0.417915963 0.926589461 0.758322452 H 0.505880600 0.031329972 0.937531888 H 0.312252671 0.809004033 0.932702239 H 0.081901374 0.073780659 0.258545849 H 0.993897390 0.969168765 0.437812761 H 0.187477377 0.191564877 0.432836890 new positions in cart coord (alat unit) C 0.661214180 0.572133186 1.069770488 C 0.889403371 0.699547328 0.213825395 C 0.372412220 1.207705923 1.497593750 C 0.144239552 0.064214593 0.642196881 N 0.891915149 0.743201156 1.070031737 N 0.658735639 0.528364648 0.214194747 N 0.141757565 0.107626336 1.497367858 N 0.375047951 1.164408798 0.641719339 O 0.011717066 0.726695580 0.886488874 O 0.916362616 0.897677322 1.250490804 O 0.505410536 0.544589026 0.030565242 O 0.634198529 0.374131452 0.394839986 O 1.021936463 0.091040148 1.680884774 O 0.117402513 0.262247031 1.317024889 O 0.528334084 1.180258110 0.825421869 O 0.399687363 1.010589682 0.460707524 H 0.601836586 0.542365115 1.269508496 H 0.510437956 0.675509915 0.962852812 H 0.710722228 0.392837726 0.971071260 H 0.949131065 0.729293742 0.413496438 H 0.006328781 0.596265327 0.106617801 H 0.839750152 0.878750950 0.115228954 H 0.432038086 1.177884904 1.297887988 H 0.522982801 0.039842930 1.604592485 H 0.322831903 1.028415457 1.596329010 H 0.084678069 0.093794096 0.442501309 H 1.027384237 1.232002165 0.749369402 H 0.193820985 0.243523280 0.740803860 Ekin = 0.00053367 Ryd T = 15.9 K Etot = -393.60508558 second order charge density extrapolation NEW K-POINTS 0.2418524 0.1966654 0.1460591 0.5000000 0.2418657 0.1966688 -0.1460855 0.5000000 0.2418506 -0.1966667 0.1460637 0.5000000 0.2418639 -0.1966633 -0.1460809 0.5000000 extrapolated charge 96.08176, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2339.96 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2342.33 secs total energy = -393.60537215 ryd estimated scf accuracy < 0.00019883 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.07E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2344.66 secs total energy = -393.60563496 ryd estimated scf accuracy < 0.00063507 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.07E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2346.31 secs total energy = -393.60566845 ryd estimated scf accuracy < 0.00008255 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.60E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2347.54 secs total energy = -393.60565606 ryd estimated scf accuracy < 0.00003557 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.71E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2349.34 secs total energy = -393.60566144 ryd estimated scf accuracy < 0.00000175 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.83E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2351.44 secs total energy = -393.60566180 ryd estimated scf accuracy < 0.00000010 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2353.47 secs total energy = -393.60566182 ryd estimated scf accuracy < 0.00000006 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.50E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2355.30 secs total energy = -393.60566182 ryd estimated scf accuracy < 0.00000007 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.50E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2356.89 secs total energy = -393.60566182 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.45E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2358.53 secs total energy = -393.60566182 ryd estimated scf accuracy < 1.2E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.21E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2360.28 secs total energy = -393.60566182 ryd estimated scf accuracy < 5.3E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.48E-13, avg # of iterations = 2.5 total cpu time spent up to now is 2361.66 secs total energy = -393.60566182 ryd estimated scf accuracy < 2.1E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.14E-13, avg # of iterations = 2.8 total cpu time spent up to now is 2363.24 secs total energy = -393.60566182 ryd estimated scf accuracy < 7.1E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.39E-14, avg # of iterations = 3.2 total cpu time spent up to now is 2365.09 secs End of self-consistent calculation ! total energy = -393.60566182 ryd estimated scf accuracy < 8.7E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00115506 0.00118053 -0.00057254 atom 2 type 1 force = -0.00115437 -0.00159440 -0.00006030 atom 3 type 1 force = -0.00158829 0.00059010 0.00028728 atom 4 type 1 force = 0.00171879 -0.00112796 0.00034264 atom 5 type 3 force = 0.00029965 -0.00066673 -0.00015628 atom 6 type 3 force = -0.00015211 0.00086433 -0.00002028 atom 7 type 3 force = -0.00027356 -0.00074154 0.00004302 atom 8 type 3 force = 0.00018242 0.00056499 -0.00013576 atom 9 type 4 force = -0.00054665 -0.00010053 0.00001558 atom 10 type 4 force = 0.00039104 -0.00080611 0.00041949 atom 11 type 4 force = 0.00047684 0.00001980 0.00001638 atom 12 type 4 force = -0.00035254 0.00083276 0.00047726 atom 13 type 4 force = 0.00061761 -0.00004618 -0.00004299 atom 14 type 4 force = -0.00042218 -0.00071934 -0.00051852 atom 15 type 4 force = -0.00066551 0.00008646 -0.00010831 atom 16 type 4 force = 0.00026327 0.00095709 -0.00021103 atom 17 type 2 force = 0.00023219 0.00015759 0.00011672 atom 18 type 2 force = 0.00088183 0.00012316 0.00038921 atom 19 type 2 force = -0.00014944 0.00082435 0.00015711 atom 20 type 2 force = -0.00042907 -0.00028855 -0.00005676 atom 21 type 2 force = -0.00057273 -0.00033296 0.00021448 atom 22 type 2 force = 0.00000895 -0.00031154 -0.00007673 atom 23 type 2 force = -0.00047781 0.00029740 0.00014641 atom 24 type 2 force = -0.00020100 0.00046126 0.00000947 atom 25 type 2 force = 0.00022702 0.00095736 -0.00030032 atom 26 type 2 force = 0.00019241 -0.00007896 -0.00013558 atom 27 type 2 force = 0.00051608 -0.00037785 -0.00010799 atom 28 type 2 force = -0.00017790 -0.00072453 -0.00013166 Total force = 0.005224 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.48 0.00000258 0.00000005 0.00000006 0.38 0.01 0.01 0.00000005 0.00001700 -0.00000030 0.01 2.50 -0.04 0.00000006 -0.00000030 0.00001060 0.01 -0.04 1.56 Entering Dynamics; it = 71 time = 0.10164 pico-seconds new lattice vectors (alat unit) : 1.034070341 -0.000004593 0.000047330 -0.000005527 1.271608624 0.000014551 0.000077782 0.000019874 1.711717526 new unit-cell volume = 2114.8641 (a.u.)^3 new positions in cryst coord C 0.639707100 0.450129827 0.625011852 C 0.860369019 0.550240514 0.124905332 C 0.360137268 0.950070406 0.875019513 C 0.139565995 0.050483782 0.375230837 N 0.862849878 0.584595386 0.625170632 N 0.637268017 0.415680887 0.125129646 N 0.137059662 0.084615444 0.874893293 N 0.362834033 0.916054083 0.374921009 O 0.011240924 0.571648461 0.517961645 O 0.886547838 0.706028897 0.730670716 O 0.489030984 0.428413144 0.017843417 O 0.613477797 0.294410885 0.230723692 O 0.988656899 0.071601406 0.982091780 O 0.113452453 0.206192656 0.769465530 O 0.511034273 0.928467748 0.482256827 O 0.386710897 0.795160552 0.269141110 H 0.582347179 0.426740124 0.741793136 H 0.493959018 0.531406820 0.562616396 H 0.687509489 0.309141390 0.567380863 H 0.918076298 0.573637886 0.241565065 H 0.005962487 0.468980832 0.062326299 H 0.812404662 0.691132510 0.067269303 H 0.417787541 0.926654449 0.758343070 H 0.505848560 0.031410279 0.937536709 H 0.312279858 0.809096227 0.932678336 H 0.081984581 0.073753236 0.258507247 H 0.994050823 0.969070741 0.437795179 H 0.187460820 0.191512340 0.432827300 new positions in cart coord (alat unit) C 0.661548266 0.572398453 1.069880568 C 0.889688759 0.699689114 0.213851374 C 0.372470077 1.208133458 1.497817105 C 0.144349963 0.064202429 0.642296541 N 0.892292863 0.743384996 1.070164873 N 0.658987392 0.528582960 0.214222818 N 0.141796915 0.107614487 1.497577901 N 0.375220012 1.164868057 0.641789363 O 0.011661035 0.726923355 0.886612875 O 0.916805756 0.897802884 1.250754104 O 0.505691457 0.544771957 0.030572268 O 0.634395514 0.374377188 0.394967107 O 1.022416770 0.091063943 1.681111546 O 0.117376527 0.262211131 1.317116003 O 0.528477765 1.180654833 0.825525160 O 0.399902809 1.011136588 0.460723428 H 0.602243286 0.542658489 1.269774083 H 0.510829195 0.675750408 0.963071457 H 0.710975595 0.393114975 0.971232805 H 0.949371090 0.729443467 0.413542955 H 0.006167887 0.596361282 0.106692124 H 0.840084979 0.878847665 0.115194552 H 0.432075569 1.178354942 1.298102381 H 0.523155743 0.039957891 1.604822414 H 0.322987413 1.028870841 1.596508407 H 0.084797523 0.093790012 0.442496339 H 1.027947170 1.232282846 0.749442829 H 0.193880282 0.243536484 0.740889735 Ekin = 0.00054791 Ryd T = 15.7 K Etot = -393.60511391 second order charge density extrapolation NEW K-POINTS 0.2417572 0.1966008 0.1460389 0.5000000 0.2417706 0.1966041 -0.1460654 0.5000000 0.2417555 -0.1966020 0.1460434 0.5000000 0.2417689 -0.1965986 -0.1460608 0.5000000 extrapolated charge 96.08341, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2370.56 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2372.93 secs total energy = -393.60540070 ryd estimated scf accuracy < 0.00021047 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.19E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2375.28 secs total energy = -393.60567567 ryd estimated scf accuracy < 0.00066687 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.19E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2376.93 secs total energy = -393.60571344 ryd estimated scf accuracy < 0.00008540 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.90E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2378.16 secs total energy = -393.60569908 ryd estimated scf accuracy < 0.00004046 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.21E-08, avg # of iterations = 2.5 total cpu time spent up to now is 2379.88 secs total energy = -393.60570433 ryd estimated scf accuracy < 0.00000248 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.59E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2381.94 secs total energy = -393.60570481 ryd estimated scf accuracy < 0.00000016 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.67E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2383.88 secs total energy = -393.60570485 ryd estimated scf accuracy < 0.00000005 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.34E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2385.98 secs total energy = -393.60570485 ryd estimated scf accuracy < 0.00000008 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.34E-11, avg # of iterations = 3.2 total cpu time spent up to now is 2387.51 secs total energy = -393.60570485 ryd estimated scf accuracy < 0.00000003 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.75E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2389.12 secs total energy = -393.60570485 ryd estimated scf accuracy < 2.0E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.04E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2390.64 secs total energy = -393.60570485 ryd estimated scf accuracy < 1.1E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.12E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2392.13 secs total energy = -393.60570485 ryd estimated scf accuracy < 3.7E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.88E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2393.80 secs total energy = -393.60570485 ryd estimated scf accuracy < 1.0E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.06E-13, avg # of iterations = 4.0 total cpu time spent up to now is 2395.77 secs total energy = -393.60570485 ryd estimated scf accuracy < 2.5E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.58E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2397.44 secs End of self-consistent calculation ! total energy = -393.60570485 ryd estimated scf accuracy < 1.3E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00132017 0.00103543 0.00081039 atom 2 type 1 force = -0.00125002 -0.00162309 0.00013123 atom 3 type 1 force = -0.00086163 0.00146647 0.00036706 atom 4 type 1 force = 0.00158153 -0.00113792 -0.00023648 atom 5 type 3 force = 0.00037791 -0.00015368 0.00039293 atom 6 type 3 force = -0.00028364 0.00035575 0.00047575 atom 7 type 3 force = -0.00033478 -0.00024629 -0.00059858 atom 8 type 3 force = 0.00018192 0.00064707 -0.00002975 atom 9 type 4 force = -0.00048814 -0.00007343 -0.00000686 atom 10 type 4 force = 0.00025370 -0.00131440 -0.00019154 atom 11 type 4 force = 0.00047384 0.00000627 0.00007231 atom 12 type 4 force = -0.00025457 0.00130416 -0.00008115 atom 13 type 4 force = 0.00056311 -0.00000417 -0.00004378 atom 14 type 4 force = -0.00022825 -0.00136039 0.00023241 atom 15 type 4 force = -0.00068483 0.00011672 -0.00012421 atom 16 type 4 force = 0.00023250 0.00087297 -0.00032250 atom 17 type 2 force = 0.00037734 0.00021772 -0.00067584 atom 18 type 2 force = 0.00041034 0.00047672 0.00005457 atom 19 type 2 force = -0.00004220 0.00051931 -0.00001646 atom 20 type 2 force = -0.00041150 -0.00025628 -0.00011884 atom 21 type 2 force = -0.00041520 -0.00043047 0.00012635 atom 22 type 2 force = -0.00000662 -0.00015487 -0.00011804 atom 23 type 2 force = -0.00044319 0.00027246 0.00011638 atom 24 type 2 force = -0.00084072 0.00003971 -0.00039632 atom 25 type 2 force = 0.00007951 0.00061807 -0.00005317 atom 26 type 2 force = 0.00033499 -0.00017166 0.00048709 atom 27 type 2 force = 0.00055624 -0.00025732 -0.00015579 atom 28 type 2 force = -0.00019783 -0.00076487 -0.00009717 Total force = 0.005385 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.30 0.00000239 -0.00000044 -0.00000044 0.35 -0.06 -0.07 -0.00000044 0.00001637 0.00000015 -0.06 2.41 0.02 -0.00000044 0.00000015 0.00000773 -0.07 0.02 1.14 Entering Dynamics; it = 72 time = 0.10309 pico-seconds new lattice vectors (alat unit) : 1.034479618 -0.000005002 0.000047087 -0.000006019 1.272042153 0.000014621 0.000077382 0.000019971 1.711959142 new unit-cell volume = 2116.7211 (a.u.)^3 new positions in cryst coord C 0.639771099 0.450170311 0.625036800 C 0.860294754 0.550162158 0.124910222 C 0.360096875 0.950129131 0.875030320 C 0.139626182 0.050448411 0.375224880 N 0.862867391 0.584590280 0.625182065 N 0.637255180 0.415693225 0.125142887 N 0.137048343 0.084609269 0.874880621 N 0.362856274 0.916118734 0.374918906 O 0.011178854 0.571640886 0.517961091 O 0.886578492 0.705895062 0.730655383 O 0.489111781 0.428413966 0.017851052 O 0.613453647 0.294513974 0.230718360 O 0.988735681 0.071601032 0.982088029 O 0.113433905 0.206098385 0.769478216 O 0.510968519 0.928476921 0.482249557 O 0.386764614 0.795325453 0.269094845 H 0.582395836 0.426762645 0.741735091 H 0.494082348 0.531535639 0.562623643 H 0.687495151 0.309298752 0.567375344 H 0.917910088 0.573553967 0.241535340 H 0.005797133 0.468837765 0.062356375 H 0.812397639 0.691007346 0.067196325 H 0.417615821 0.926740282 0.758370163 H 0.505740825 0.031408415 0.937505000 H 0.312300995 0.809240694 0.932671237 H 0.082016148 0.073739813 0.258539092 H 0.994273319 0.968988958 0.437757096 H 0.187424611 0.191398955 0.432816986 new positions in cart coord (alat unit) C 0.661875819 0.572644894 1.070074170 C 0.889963743 0.699827647 0.213889750 C 0.372574870 1.208619979 1.498047004 C 0.144469172 0.064179300 0.642376976 N 0.892663589 0.743631647 1.070335328 N 0.659234677 0.528778616 0.214275593 N 0.141840908 0.107643343 1.497767568 N 0.375390918 1.165347319 0.641876329 O 0.011600937 0.727161592 0.886737110 O 0.917199671 0.897938430 1.250904229 O 0.505974971 0.544958534 0.030589566 O 0.634621375 0.374635728 0.395013598 O 1.022902475 0.091094198 1.681342182 O 0.117403366 0.262180632 1.317323622 O 0.528618248 1.181068857 0.825629172 O 0.400116147 1.011690941 0.460709221 H 0.602531450 0.542871973 1.269853833 H 0.511158456 0.676144503 0.963219726 H 0.711241764 0.393448942 0.971360302 H 0.949574516 0.729585054 0.413550241 H 0.005999019 0.596382616 0.106758695 H 0.840409841 0.878987750 0.115085719 H 0.432068161 1.178865759 1.298331947 H 0.523250933 0.039969021 1.604994528 H 0.323136315 1.029405338 1.596721587 H 0.084863596 0.093804904 0.442613302 H 1.028583526 1.232598569 0.749483248 H 0.193919280 0.243475245 0.740976620 Ekin = 0.00055858 Ryd T = 15.6 K Etot = -393.60514626 second order charge density extrapolation NEW K-POINTS 0.2416617 0.1965338 0.1460183 0.5000000 0.2416750 0.1965372 -0.1460447 0.5000000 0.2416598 -0.1965349 0.1460229 0.5000000 0.2416731 -0.1965315 -0.1460402 0.5000000 extrapolated charge 96.08496, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2402.86 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.13E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2405.23 secs total energy = -393.60543962 ryd estimated scf accuracy < 0.00020800 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2407.64 secs total energy = -393.60572145 ryd estimated scf accuracy < 0.00068621 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2409.30 secs total energy = -393.60575910 ryd estimated scf accuracy < 0.00009140 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.52E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2410.52 secs total energy = -393.60574200 ryd estimated scf accuracy < 0.00004506 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.69E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2412.31 secs total energy = -393.60574828 ryd estimated scf accuracy < 0.00000212 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2414.46 secs total energy = -393.60574898 ryd estimated scf accuracy < 0.00000011 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2416.37 secs total energy = -393.60574900 ryd estimated scf accuracy < 0.00000005 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.52E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2418.17 secs total energy = -393.60574900 ryd estimated scf accuracy < 0.00000006 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.52E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2419.64 secs total energy = -393.60574899 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2421.27 secs total energy = -393.60574899 ryd estimated scf accuracy < 1.6E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.67E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2422.92 secs total energy = -393.60574899 ryd estimated scf accuracy < 4.8E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.01E-13, avg # of iterations = 2.0 total cpu time spent up to now is 2424.37 secs total energy = -393.60574899 ryd estimated scf accuracy < 1.2E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.20E-13, avg # of iterations = 2.8 total cpu time spent up to now is 2426.13 secs total energy = -393.60574899 ryd estimated scf accuracy < 2.0E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.13E-14, avg # of iterations = 3.8 total cpu time spent up to now is 2428.02 secs End of self-consistent calculation ! total energy = -393.60574899 ryd estimated scf accuracy < 5.7E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00104133 0.00180452 -0.00009606 atom 2 type 1 force = -0.00135037 -0.00144901 -0.00045501 atom 3 type 1 force = -0.00118859 0.00166377 0.00011973 atom 4 type 1 force = 0.00174986 -0.00126965 -0.00033231 atom 5 type 3 force = 0.00027559 -0.00090373 -0.00025007 atom 6 type 3 force = -0.00026035 0.00062153 0.00007210 atom 7 type 3 force = -0.00015130 -0.00058345 0.00002179 atom 8 type 3 force = 0.00019486 0.00042525 -0.00050168 atom 9 type 4 force = -0.00058720 -0.00004270 0.00009184 atom 10 type 4 force = 0.00038426 -0.00066214 0.00051616 atom 11 type 4 force = 0.00039787 0.00000111 0.00005279 atom 12 type 4 force = -0.00032699 0.00097479 0.00032731 atom 13 type 4 force = 0.00053006 -0.00000522 -0.00010642 atom 14 type 4 force = -0.00029552 -0.00104103 -0.00020703 atom 15 type 4 force = -0.00067685 0.00013647 -0.00008143 atom 16 type 4 force = 0.00018437 0.00107404 -0.00003066 atom 17 type 2 force = 0.00027790 0.00017542 -0.00007415 atom 18 type 2 force = 0.00078733 0.00014974 0.00035406 atom 19 type 2 force = 0.00004688 0.00018367 -0.00019060 atom 20 type 2 force = -0.00026480 -0.00013979 0.00016857 atom 21 type 2 force = -0.00044942 -0.00034500 0.00020749 atom 22 type 2 force = 0.00010833 -0.00045541 0.00011499 atom 23 type 2 force = -0.00029436 0.00019243 -0.00009365 atom 24 type 2 force = -0.00062971 0.00027762 -0.00023352 atom 25 type 2 force = -0.00003934 0.00027610 0.00012420 atom 26 type 2 force = 0.00037137 -0.00020682 0.00037262 atom 27 type 2 force = 0.00028534 -0.00036749 0.00002532 atom 28 type 2 force = -0.00012055 -0.00048503 0.00008365 Total force = 0.005351 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.45 0.00000226 0.00000041 -0.00000064 0.33 0.06 -0.09 0.00000041 0.00001756 0.00000060 0.06 2.58 0.09 -0.00000064 0.00000060 0.00000970 -0.09 0.09 1.43 Entering Dynamics; it = 73 time = 0.10454 pico-seconds new lattice vectors (alat unit) : 1.034891507 -0.000004799 0.000046590 -0.000005775 1.272491998 0.000015042 0.000076566 0.000020545 1.712207418 new unit-cell volume = 2118.6200 (a.u.)^3 new positions in cryst coord C 0.639815094 0.450233927 0.625033527 C 0.860206608 0.550085569 0.124891712 C 0.360038822 0.950194895 0.875033619 C 0.139700213 0.050404697 0.375216310 N 0.862870545 0.584580786 0.625179800 N 0.637245391 0.415712601 0.125144235 N 0.137045264 0.084598551 0.874881358 N 0.362873847 0.916149503 0.374890903 O 0.011114588 0.571637159 0.517967307 O 0.886628986 0.705826314 0.730697234 O 0.489195171 0.428414139 0.017857836 O 0.613415398 0.294605755 0.230741962 O 0.988815674 0.071600385 0.982078113 O 0.113402272 0.206008655 0.769464408 O 0.510898615 0.928488439 0.482244471 O 0.386800679 0.795499627 0.269091693 H 0.582486599 0.426809524 0.741726101 H 0.494286682 0.531561801 0.562680507 H 0.687525184 0.309384505 0.567303578 H 0.917774775 0.573496392 0.241591448 H 0.005573960 0.468700001 0.062419438 H 0.812434502 0.690884061 0.067221116 H 0.417440582 0.926833762 0.758333740 H 0.505586754 0.031468103 0.937471264 H 0.312274919 0.809372796 0.932718862 H 0.082093425 0.073704612 0.258584492 H 0.994426361 0.968821862 0.437767421 H 0.187380145 0.191252993 0.432837983 new positions in cart coord (alat unit) C 0.662184463 0.572928840 1.070223623 C 0.890226899 0.699977922 0.213888868 C 0.372662630 1.209131651 1.498270120 C 0.144603002 0.064146612 0.642455416 N 0.893021891 0.743883076 1.070486486 N 0.659487024 0.528990470 0.214308829 N 0.141893478 0.107668296 1.497986007 N 0.375558476 1.165798872 0.641921672 O 0.011538750 0.727414299 0.886876581 O 0.917616678 0.898169094 1.251157149 O 0.506262821 0.545151583 0.030605556 O 0.634834352 0.374885263 0.395111110 O 1.023391724 0.091126349 1.681568575 O 0.117416773 0.262159630 1.317491049 O 0.528756200 1.181501565 0.825740330 O 0.400312747 1.012270582 0.460770780 H 0.602864761 0.543124147 1.270022489 H 0.511573102 0.676417326 0.963456762 H 0.711555624 0.393697662 0.971378080 H 0.949812506 0.729770129 0.413706055 H 0.005770516 0.596418257 0.106882334 H 0.840782724 0.879141921 0.115144737 H 0.432058424 1.179402122 1.298458045 H 0.523299035 0.040059743 1.605169281 H 0.323237403 1.029938071 1.597034878 H 0.084977162 0.093793447 0.442755218 H 1.029151319 1.232822289 0.749609529 H 0.193950157 0.243375896 0.741120011 Ekin = 0.00055450 Ryd T = 15.4 K Etot = -393.60519449 second order charge density extrapolation NEW K-POINTS 0.2415656 0.1964643 0.1459972 0.5000000 0.2415787 0.1964677 -0.1460235 0.5000000 0.2415637 -0.1964655 0.1460019 0.5000000 0.2415769 -0.1964621 -0.1460188 0.5000000 extrapolated charge 96.08677, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2433.43 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.30E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2435.78 secs total energy = -393.60546420 ryd estimated scf accuracy < 0.00022502 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2438.16 secs total energy = -393.60576178 ryd estimated scf accuracy < 0.00071890 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2439.80 secs total energy = -393.60580117 ryd estimated scf accuracy < 0.00009339 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.73E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2441.03 secs total energy = -393.60578626 ryd estimated scf accuracy < 0.00004308 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.49E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2442.68 secs total energy = -393.60579194 ryd estimated scf accuracy < 0.00000280 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.92E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2444.55 secs total energy = -393.60579218 ryd estimated scf accuracy < 0.00000048 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.04E-10, avg # of iterations = 2.2 total cpu time spent up to now is 2446.32 secs total energy = -393.60579230 ryd estimated scf accuracy < 0.00000006 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.23E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2448.66 secs total energy = -393.60579230 ryd estimated scf accuracy < 0.00000013 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.23E-11, avg # of iterations = 3.2 total cpu time spent up to now is 2450.23 secs total energy = -393.60579229 ryd estimated scf accuracy < 0.00000005 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.41E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2451.80 secs total energy = -393.60579229 ryd estimated scf accuracy < 3.6E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.76E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2453.56 secs total energy = -393.60579229 ryd estimated scf accuracy < 9.0E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.40E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2455.00 secs total energy = -393.60579229 ryd estimated scf accuracy < 3.8E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.96E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2456.47 secs total energy = -393.60579229 ryd estimated scf accuracy < 1.9E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.02E-13, avg # of iterations = 4.0 total cpu time spent up to now is 2458.44 secs total energy = -393.60579229 ryd estimated scf accuracy < 4.1E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.30E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2460.19 secs total energy = -393.60579229 ryd estimated scf accuracy < 1.2E-11 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.20E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2461.87 secs End of self-consistent calculation ! total energy = -393.60579229 ryd estimated scf accuracy < 1.3E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00179189 0.00104178 0.00005064 atom 2 type 1 force = -0.00119412 -0.00142015 0.00096314 atom 3 type 1 force = -0.00137522 0.00148143 -0.00030602 atom 4 type 1 force = 0.00130471 -0.00196697 0.00025949 atom 5 type 3 force = 0.00041818 -0.00049248 0.00028797 atom 6 type 3 force = -0.00038268 0.00043384 0.00032184 atom 7 type 3 force = -0.00011996 -0.00048260 -0.00011994 atom 8 type 3 force = 0.00021740 0.00115623 0.00036983 atom 9 type 4 force = -0.00067807 0.00002025 0.00023320 atom 10 type 4 force = 0.00024852 -0.00121422 -0.00016116 atom 11 type 4 force = 0.00028169 -0.00002797 0.00000399 atom 12 type 4 force = -0.00027255 0.00117202 0.00007471 atom 13 type 4 force = 0.00042775 0.00001235 -0.00002784 atom 14 type 4 force = -0.00026590 -0.00113529 -0.00008728 atom 15 type 4 force = -0.00076963 0.00009473 -0.00023298 atom 16 type 4 force = 0.00030969 0.00037912 -0.00081495 atom 17 type 2 force = 0.00032205 0.00015012 -0.00017961 atom 18 type 2 force = 0.00020619 0.00054337 -0.00004074 atom 19 type 2 force = -0.00010298 0.00066850 0.00015014 atom 20 type 2 force = -0.00047122 -0.00028473 -0.00073989 atom 21 type 2 force = -0.00011042 -0.00044610 -0.00001118 atom 22 type 2 force = 0.00000895 -0.00022238 -0.00012519 atom 23 type 2 force = -0.00031726 0.00015683 0.00033027 atom 24 type 2 force = -0.00042750 0.00039792 -0.00015440 atom 25 type 2 force = 0.00001779 0.00035180 -0.00000944 atom 26 type 2 force = 0.00027083 -0.00016875 0.00005095 atom 27 type 2 force = 0.00068383 0.00000847 -0.00032506 atom 28 type 2 force = -0.00002199 -0.00020714 0.00023953 Total force = 0.005616 Total SCF correction = 0.000002 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.39 0.00000271 -0.00000025 -0.00000024 0.40 -0.04 -0.04 -0.00000025 0.00001734 0.00000070 -0.04 2.55 0.10 -0.00000024 0.00000070 0.00000822 -0.04 0.10 1.21 Entering Dynamics; it = 74 time = 0.10600 pico-seconds new lattice vectors (alat unit) : 1.035306529 -0.000005036 0.000045906 -0.000006060 1.272957945 0.000015963 0.000075442 0.000021803 1.712461344 new unit-cell volume = 2120.5602 (a.u.)^3 new positions in cryst coord C 0.639897000 0.450271166 0.625035037 C 0.860140696 0.550021553 0.124925394 C 0.359962382 0.950261399 0.875022972 C 0.139755652 0.050334989 0.375223584 N 0.862878605 0.584573627 0.625183469 N 0.637229729 0.415726692 0.125152322 N 0.137041433 0.084585994 0.874878913 N 0.362879469 0.916174548 0.374897355 O 0.011050199 0.571638834 0.517980903 O 0.886646358 0.705754937 0.730689615 O 0.489279430 0.428407019 0.017858457 O 0.613386758 0.294707015 0.230746526 O 0.988898839 0.071602422 0.982074897 O 0.113374449 0.205911450 0.769458941 O 0.510827072 0.928495515 0.482231168 O 0.386833973 0.795530332 0.269037651 H 0.582599725 0.426851786 0.741687085 H 0.494329417 0.531679580 0.562670332 H 0.687503494 0.309492221 0.567323881 H 0.917724956 0.573471630 0.241538341 H 0.005518149 0.468494382 0.062413381 H 0.812437608 0.690788927 0.067177424 H 0.417340581 0.926873311 0.758400902 H 0.505426552 0.031593637 0.937436273 H 0.312285660 0.809529068 0.932714368 H 0.082203126 0.073648669 0.258593988 H 0.994606858 0.968828884 0.437713879 H 0.187369597 0.191162665 0.432920780 new positions in cart coord (alat unit) C 0.662533968 0.573186663 1.070384902 C 0.890515370 0.700152697 0.213978174 C 0.372731660 1.209660063 1.498474708 C 0.144717942 0.064081801 0.642563103 N 0.893387477 0.744146928 1.070651467 N 0.659735021 0.529202114 0.214354403 N 0.141945381 0.107692798 1.498203960 N 0.375714215 1.166258016 0.642028512 O 0.011475957 0.727683433 0.887031906 O 0.918001612 0.898407821 1.251329689 O 0.506552940 0.545342043 0.030611217 O 0.635058937 0.375151578 0.395177369 O 1.023887081 0.091163304 1.681811838 O 0.117434109 0.262132822 1.317677185 O 0.528893357 1.181943683 0.825840505 O 0.400507214 1.012680574 0.460747035 H 0.603222667 0.543377610 1.270144021 H 0.511821701 0.676815523 0.963582373 H 0.711817781 0.393979489 0.971556717 H 0.950141386 0.730005912 0.413676356 H 0.005714846 0.596374978 0.106888235 H 0.841122843 0.879342626 0.115087065 H 0.432127027 1.179885179 1.298766183 H 0.523341940 0.040235264 1.605347087 H 0.323376843 1.030515222 1.597264558 H 0.085124495 0.093756882 0.442837158 H 1.029750125 1.233282959 0.749629222 H 0.194016469 0.243350528 0.741371754 Ekin = 0.00056308 Ryd T = 15.2 K Etot = -393.60522922 second order charge density extrapolation NEW K-POINTS 0.2414689 0.1963923 0.1459756 0.5000000 0.2414818 0.1963960 -0.1460018 0.5000000 0.2414669 -0.1963937 0.1459806 0.5000000 0.2414799 -0.1963900 -0.1459968 0.5000000 extrapolated charge 96.08859, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2467.30 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.58E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2469.66 secs total energy = -393.60547993 ryd estimated scf accuracy < 0.00024868 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.59E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2472.00 secs total energy = -393.60579758 ryd estimated scf accuracy < 0.00076519 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.59E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2473.65 secs total energy = -393.60583988 ryd estimated scf accuracy < 0.00009587 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.99E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2474.88 secs total energy = -393.60582707 ryd estimated scf accuracy < 0.00004059 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.23E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2476.67 secs total energy = -393.60583281 ryd estimated scf accuracy < 0.00000301 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2478.14 secs total energy = -393.60583264 ryd estimated scf accuracy < 0.00000133 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2479.54 secs total energy = -393.60583254 ryd estimated scf accuracy < 0.00000035 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.61E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2481.59 secs total energy = -393.60583270 ryd estimated scf accuracy < 0.00000012 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2483.04 secs total energy = -393.60583267 ryd estimated scf accuracy < 0.00000010 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2484.56 secs total energy = -393.60583267 ryd estimated scf accuracy < 0.00000001 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.06E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2486.35 secs total energy = -393.60583267 ryd estimated scf accuracy < 1.2E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.30E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2487.76 secs total energy = -393.60583267 ryd estimated scf accuracy < 4.5E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.64E-13, avg # of iterations = 2.0 total cpu time spent up to now is 2489.17 secs total energy = -393.60583267 ryd estimated scf accuracy < 1.5E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.61E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2491.02 secs total energy = -393.60583267 ryd estimated scf accuracy < 4.0E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.20E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2492.78 secs End of self-consistent calculation ! total energy = -393.60583267 ryd estimated scf accuracy < 6.5E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00109075 0.00189532 -0.00047845 atom 2 type 1 force = -0.00064516 -0.00171337 -0.00067358 atom 3 type 1 force = -0.00131698 0.00188285 0.00025965 atom 4 type 1 force = 0.00194421 -0.00114637 0.00003211 atom 5 type 3 force = 0.00039234 -0.00063201 0.00020601 atom 6 type 3 force = -0.00027515 0.00063079 0.00030266 atom 7 type 3 force = -0.00016855 -0.00055930 -0.00013134 atom 8 type 3 force = 0.00033027 0.00020854 -0.00070382 atom 9 type 4 force = -0.00064694 0.00001063 0.00020496 atom 10 type 4 force = 0.00021650 -0.00115790 -0.00007009 atom 11 type 4 force = 0.00028553 -0.00002284 0.00002058 atom 12 type 4 force = -0.00033214 0.00100705 0.00022932 atom 13 type 4 force = 0.00042024 0.00002496 -0.00004033 atom 14 type 4 force = -0.00027674 -0.00106697 -0.00014824 atom 15 type 4 force = -0.00074371 0.00005179 -0.00029421 atom 16 type 4 force = 0.00011509 0.00140952 0.00039594 atom 17 type 2 force = 0.00024280 0.00014369 0.00008970 atom 18 type 2 force = 0.00091620 0.00002386 0.00044797 atom 19 type 2 force = 0.00001431 0.00044012 -0.00005615 atom 20 type 2 force = -0.00036980 -0.00025159 -0.00014540 atom 21 type 2 force = -0.00096425 0.00022965 0.00062020 atom 22 type 2 force = 0.00015815 -0.00066131 0.00011305 atom 23 type 2 force = -0.00018016 0.00011686 -0.00026998 atom 24 type 2 force = -0.00049489 0.00027697 -0.00020665 atom 25 type 2 force = -0.00005273 0.00010221 0.00017748 atom 26 type 2 force = 0.00030996 -0.00013162 0.00017810 atom 27 type 2 force = 0.00014254 -0.00044774 0.00005218 atom 28 type 2 force = -0.00011166 -0.00066377 -0.00011166 Total force = 0.005788 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.25 0.00000166 0.00000078 -0.00000075 0.24 0.12 -0.11 0.00000078 0.00001580 -0.00000070 0.12 2.32 -0.10 -0.00000075 -0.00000070 0.00000795 -0.11 -0.10 1.17 Entering Dynamics; it = 75 time = 0.10745 pico-seconds new lattice vectors (alat unit) : 1.035723490 -0.000004857 0.000044634 -0.000005843 1.273438550 0.000015503 0.000073352 0.000021174 1.712720744 new unit-cell volume = 2122.5366 (a.u.)^3 new positions in cryst coord C 0.639942349 0.450337897 0.625022224 C 0.860113088 0.549959622 0.124905914 C 0.359890638 0.950345509 0.875032070 C 0.139850859 0.050290841 0.375224328 N 0.862887812 0.584561381 0.625186347 N 0.637218650 0.415747846 0.125159796 N 0.137035623 0.084570397 0.874876190 N 0.362881869 0.916174803 0.374893671 O 0.010981348 0.571639735 0.517994186 O 0.886664144 0.705677387 0.730686181 O 0.489365129 0.428401494 0.017862348 O 0.613346025 0.294806789 0.230763769 O 0.988984071 0.071606610 0.982069843 O 0.113342207 0.205810484 0.769448358 O 0.510753112 0.928499637 0.482213269 O 0.386835425 0.795548244 0.269042008 H 0.582702130 0.426901668 0.741713018 H 0.494447867 0.531674917 0.562706742 H 0.687511036 0.309628117 0.567308632 H 0.917622398 0.573414403 0.241519389 H 0.005434614 0.468516878 0.062446681 H 0.812476660 0.690658696 0.067195623 H 0.417334122 0.926877368 0.758387158 H 0.505196046 0.031696301 0.937377728 H 0.312258888 0.809565519 0.932768260 H 0.082330405 0.073605463 0.258639355 H 0.994620929 0.968763983 0.437722688 H 0.187344457 0.191042185 0.432902965 new positions in cart coord (alat unit) C 0.662846539 0.573487765 1.070524074 C 0.890845278 0.700338251 0.213975866 C 0.372805819 1.210223388 1.498716375 C 0.144874049 0.064049562 0.642661512 N 0.893755619 0.744412045 1.070817203 N 0.659989076 0.529428890 0.214398667 N 0.141994693 0.107713063 1.498426026 N 0.375867422 1.166698488 0.642118567 O 0.011408295 0.727958990 0.887188739 O 0.918388355 0.898647954 1.251511895 O 0.506845766 0.545540979 0.030621698 O 0.635272090 0.375420237 0.395265840 O 1.024385652 0.091202609 1.682056645 O 0.117446424 0.262102747 1.317858413 O 0.529028942 1.182394962 0.825933860 O 0.400669623 1.013085620 0.460823427 H 0.603570195 0.543645916 1.270379898 H 0.512149440 0.677064849 0.963789821 H 0.712111134 0.394301054 0.971676749 H 0.950417438 0.730208663 0.413705115 H 0.005630601 0.596628750 0.106961232 H 0.841502056 0.879508886 0.115134310 H 0.432292967 1.180335404 1.298938415 H 0.523311985 0.040380687 1.605489321 H 0.323477555 1.030950175 1.597598037 H 0.085290076 0.093737111 0.442981804 H 1.030178707 1.233665840 0.749756140 H 0.194067692 0.243288740 0.741453213 Ekin = 0.00054051 Ryd T = 15.0 K Etot = -393.60529216 second order charge density extrapolation NEW K-POINTS 0.2413718 0.1963182 0.1459538 0.5000000 0.2413844 0.1963217 -0.1459794 0.5000000 0.2413700 -0.1963195 0.1459587 0.5000000 0.2413825 -0.1963160 -0.1459745 0.5000000 extrapolated charge 96.08993, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2498.20 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.54E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2500.61 secs total energy = -393.60551296 ryd estimated scf accuracy < 0.00024900 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.59E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2502.95 secs total energy = -393.60583716 ryd estimated scf accuracy < 0.00078368 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.59E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2504.62 secs total energy = -393.60587857 ryd estimated scf accuracy < 0.00010026 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2505.84 secs total energy = -393.60586497 ryd estimated scf accuracy < 0.00004140 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.31E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2507.66 secs total energy = -393.60587141 ryd estimated scf accuracy < 0.00000233 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2509.17 secs total energy = -393.60587141 ryd estimated scf accuracy < 0.00000052 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.41E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2510.89 secs total energy = -393.60587151 ryd estimated scf accuracy < 0.00000007 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.86E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2513.10 secs total energy = -393.60587153 ryd estimated scf accuracy < 0.00000007 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.86E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2514.57 secs total energy = -393.60587151 ryd estimated scf accuracy < 0.00000005 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.37E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2516.18 secs total energy = -393.60587152 ryd estimated scf accuracy < 2.4E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.52E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2517.97 secs total energy = -393.60587152 ryd estimated scf accuracy < 9.1E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.49E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2519.43 secs total energy = -393.60587152 ryd estimated scf accuracy < 5.2E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.43E-13, avg # of iterations = 2.0 total cpu time spent up to now is 2520.78 secs total energy = -393.60587152 ryd estimated scf accuracy < 1.5E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.60E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2522.61 secs total energy = -393.60587152 ryd estimated scf accuracy < 1.3E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.40E-14, avg # of iterations = 3.8 total cpu time spent up to now is 2524.40 secs End of self-consistent calculation ! total energy = -393.60587152 ryd estimated scf accuracy < 4.1E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00130178 0.00166096 0.00034436 atom 2 type 1 force = -0.00092384 -0.00174782 -0.00005496 atom 3 type 1 force = -0.00163979 0.00067077 -0.00022415 atom 4 type 1 force = 0.00119589 -0.00196073 0.00048486 atom 5 type 3 force = 0.00024351 -0.00059202 0.00015185 atom 6 type 3 force = -0.00009878 0.00052860 0.00025223 atom 7 type 3 force = -0.00022525 -0.00056095 -0.00023400 atom 8 type 3 force = 0.00029979 0.00001532 -0.00090845 atom 9 type 4 force = -0.00058729 -0.00002281 0.00017283 atom 10 type 4 force = 0.00020939 -0.00117174 -0.00003056 atom 11 type 4 force = 0.00023784 -0.00000523 0.00005996 atom 12 type 4 force = -0.00028561 0.00115365 0.00012461 atom 13 type 4 force = 0.00036896 0.00002744 -0.00002389 atom 14 type 4 force = -0.00026677 -0.00106890 -0.00014399 atom 15 type 4 force = -0.00065822 0.00003128 -0.00026881 atom 16 type 4 force = 0.00004527 0.00169717 0.00068053 atom 17 type 2 force = 0.00037418 0.00020346 -0.00045505 atom 18 type 2 force = 0.00063825 0.00030262 0.00023877 atom 19 type 2 force = 0.00004351 0.00034515 -0.00007683 atom 20 type 2 force = -0.00036712 -0.00026272 -0.00023612 atom 21 type 2 force = -0.00073814 -0.00006456 0.00039761 atom 22 type 2 force = 0.00002871 -0.00037555 -0.00007203 atom 23 type 2 force = -0.00045793 0.00026507 0.00036703 atom 24 type 2 force = -0.00004547 0.00050073 0.00013563 atom 25 type 2 force = 0.00017595 0.00094776 -0.00023706 atom 26 type 2 force = 0.00021861 -0.00011445 -0.00012894 atom 27 type 2 force = 0.00085165 -0.00002424 -0.00041953 atom 28 type 2 force = 0.00006091 -0.00037825 0.00010409 Total force = 0.005727 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.14 0.00000139 0.00000006 0.00000063 0.21 0.01 0.09 0.00000006 0.00001522 -0.00000019 0.01 2.24 -0.03 0.00000063 -0.00000019 0.00000673 0.09 -0.03 0.99 Entering Dynamics; it = 76 time = 0.10890 pico-seconds new lattice vectors (alat unit) : 1.036142085 -0.000004811 0.000045214 -0.000005789 1.273933286 0.000015375 0.000074305 0.000020999 1.712984777 new unit-cell volume = 2124.5469 (a.u.)^3 new positions in cryst coord C 0.640006618 0.450403948 0.625033193 C 0.860067432 0.549890002 0.124904827 C 0.359782563 0.950379610 0.875022714 C 0.139906851 0.050213502 0.375238792 N 0.862896040 0.584544780 0.625189488 N 0.637213164 0.415772710 0.125168648 N 0.137026986 0.084553049 0.874870721 N 0.362885898 0.916174793 0.374886076 O 0.010908706 0.571637359 0.518007228 O 0.886682453 0.705593924 0.730684586 O 0.489448306 0.428400201 0.017875635 O 0.613313227 0.294915437 0.230772437 O 0.989071565 0.071611945 0.982066382 O 0.113309589 0.205703995 0.769437601 O 0.510675465 0.928502608 0.482193899 O 0.386836194 0.795574048 0.269049811 H 0.582765483 0.426929528 0.741662549 H 0.494608775 0.531742486 0.562742155 H 0.687536457 0.309787461 0.567281768 H 0.917497815 0.573341702 0.241469926 H 0.005277764 0.468501521 0.062496837 H 0.812489048 0.690507135 0.067171557 H 0.417297045 0.926894656 0.758409171 H 0.505189803 0.031825300 0.937406565 H 0.312279846 0.809652133 0.932750149 H 0.082417050 0.073568121 0.258604708 H 0.994709848 0.968767796 0.437694999 H 0.187373592 0.190913724 0.432932241 new positions in cart coord (alat unit) C 0.663181628 0.573794628 1.070708207 C 0.891158160 0.700521662 0.214007408 C 0.372845372 1.210736864 1.498931467 C 0.144990967 0.063975858 0.642785436 N 0.894125972 0.744680030 1.070988078 N 0.660250270 0.529666258 0.214447192 N 0.142043945 0.107732656 1.498647723 N 0.376023903 1.167151691 0.642204635 O 0.011338151 0.728238685 0.887347778 O 0.918779214 0.898890664 1.251702511 O 0.507136837 0.545751296 0.030649406 O 0.635495086 0.375704488 0.395341936 O 1.024891231 0.091244704 1.682310583 O 0.117460816 0.262068780 1.318043184 O 0.529162796 1.182858048 0.826028174 O 0.400832647 1.013512050 0.460907953 H 0.603880480 0.543892507 1.270489569 H 0.512523703 0.677413890 0.963999284 H 0.712425816 0.394657163 0.971780883 H 0.950672723 0.730399735 0.413684607 H 0.005470445 0.596840969 0.107063571 H 0.841855090 0.879657525 0.115111207 H 0.432430018 1.180815874 1.299176483 H 0.523517885 0.040560564 1.605786508 H 0.323630912 1.031460887 1.597813374 H 0.085414564 0.093725912 0.442990785 H 1.030687651 1.234149948 0.749824740 H 0.194176728 0.243219538 0.741617745 Ekin = 0.00054716 Ryd T = 14.8 K Etot = -393.60532436 second order charge density extrapolation NEW K-POINTS 0.2412742 0.1962420 0.1459312 0.5000000 0.2412869 0.1962455 -0.1459570 0.5000000 0.2412724 -0.1962433 0.1459360 0.5000000 0.2412851 -0.1962398 -0.1459521 0.5000000 extrapolated charge 96.09125, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2529.85 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.51E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2532.24 secs total energy = -393.60554865 ryd estimated scf accuracy < 0.00024817 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.59E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2534.60 secs total energy = -393.60587760 ryd estimated scf accuracy < 0.00079465 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.59E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2536.29 secs total energy = -393.60592043 ryd estimated scf accuracy < 0.00010360 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2537.57 secs total energy = -393.60590441 ryd estimated scf accuracy < 0.00004694 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.89E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2539.41 secs total energy = -393.60591040 ryd estimated scf accuracy < 0.00000312 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.25E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2541.56 secs total energy = -393.60591090 ryd estimated scf accuracy < 0.00000025 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2543.35 secs total energy = -393.60591093 ryd estimated scf accuracy < 0.00000006 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.94E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2545.38 secs total energy = -393.60591094 ryd estimated scf accuracy < 0.00000007 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.94E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2546.87 secs total energy = -393.60591093 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.45E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2548.42 secs total energy = -393.60591093 ryd estimated scf accuracy < 2.1E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.22E-12, avg # of iterations = 4.0 total cpu time spent up to now is 2550.09 secs total energy = -393.60591093 ryd estimated scf accuracy < 9.5E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.89E-13, avg # of iterations = 2.0 total cpu time spent up to now is 2551.49 secs total energy = -393.60591093 ryd estimated scf accuracy < 3.1E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.23E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2553.18 secs total energy = -393.60591093 ryd estimated scf accuracy < 7.2E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.54E-14, avg # of iterations = 3.0 total cpu time spent up to now is 2555.06 secs total energy = -393.60591093 ryd estimated scf accuracy < 2.6E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.70E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2556.77 secs End of self-consistent calculation ! total energy = -393.60591093 ryd estimated scf accuracy < 5.3E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00148169 0.00168771 -0.00004424 atom 2 type 1 force = -0.00143732 -0.00159792 -0.00013995 atom 3 type 1 force = -0.00038795 0.00150928 0.00038539 atom 4 type 1 force = 0.00122573 -0.00157032 -0.00036244 atom 5 type 3 force = 0.00018875 -0.00055695 0.00025101 atom 6 type 3 force = -0.00002550 0.00049118 0.00018882 atom 7 type 3 force = -0.00019280 -0.00069756 -0.00026571 atom 8 type 3 force = 0.00015092 -0.00019506 -0.00097148 atom 9 type 4 force = -0.00055840 -0.00004728 0.00013767 atom 10 type 4 force = 0.00021263 -0.00115706 0.00000571 atom 11 type 4 force = 0.00017297 0.00003293 0.00001025 atom 12 type 4 force = -0.00026543 0.00113087 0.00020688 atom 13 type 4 force = 0.00031557 0.00004508 0.00000126 atom 14 type 4 force = -0.00024518 -0.00103499 -0.00016414 atom 15 type 4 force = -0.00055394 0.00003910 -0.00024697 atom 16 type 4 force = 0.00002543 0.00188634 0.00082000 atom 17 type 2 force = 0.00033183 0.00017741 -0.00008609 atom 18 type 2 force = 0.00053369 0.00036898 0.00016530 atom 19 type 2 force = 0.00003532 0.00026463 -0.00008941 atom 20 type 2 force = -0.00023481 -0.00016358 0.00017045 atom 21 type 2 force = -0.00036195 -0.00038790 0.00011643 atom 22 type 2 force = -0.00000477 -0.00026624 -0.00008394 atom 23 type 2 force = -0.00054554 0.00033945 0.00039320 atom 24 type 2 force = -0.00112676 -0.00024764 -0.00059107 atom 25 type 2 force = 0.00007361 0.00086305 -0.00010600 atom 26 type 2 force = 0.00041380 -0.00020866 0.00058944 atom 27 type 2 force = 0.00072919 -0.00022951 -0.00030758 atom 28 type 2 force = 0.00004922 -0.00047533 0.00001724 Total force = 0.005769 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.09 0.00000075 -0.00000044 -0.00000004 0.11 -0.06 -0.01 -0.00000044 0.00001503 -0.00000072 -0.06 2.21 -0.11 -0.00000004 -0.00000072 0.00000654 -0.01 -0.11 0.96 Entering Dynamics; it = 77 time = 0.11035 pico-seconds new lattice vectors (alat unit) : 1.036561583 -0.000004852 0.000045186 -0.000005838 1.274441993 0.000014733 0.000074258 0.000020123 1.713253318 new unit-cell volume = 2126.5891 (a.u.)^3 new positions in cryst coord C 0.640086660 0.450477882 0.625031401 C 0.859992504 0.549823181 0.124900374 C 0.359766981 0.950436648 0.875033916 C 0.139979451 0.050138438 0.375225023 N 0.862903839 0.584525925 0.625195911 N 0.637211457 0.415801262 0.125176808 N 0.137019595 0.084531019 0.874864481 N 0.362888675 0.916171484 0.374874515 O 0.010832178 0.571632016 0.518018736 O 0.886702573 0.705504898 0.730684946 O 0.489529745 0.428413805 0.017878381 O 0.613280679 0.295028402 0.230788048 O 0.989159993 0.071622433 0.982066668 O 0.113277192 0.205592569 0.769424296 O 0.510595764 0.928507227 0.482172122 O 0.386836747 0.795608874 0.269061123 H 0.582874914 0.426977071 0.741648887 H 0.494809494 0.531857248 0.562779416 H 0.687565117 0.309961833 0.567237353 H 0.917415196 0.573294982 0.241511341 H 0.005157985 0.468387218 0.062518628 H 0.812484689 0.690339695 0.067131668 H 0.417204171 0.926941919 0.758449323 H 0.505118008 0.031805729 0.937382230 H 0.312294753 0.809809165 0.932736977 H 0.082462364 0.073549592 0.258648123 H 0.994863062 0.968725319 0.437656458 H 0.187394579 0.190745682 0.432935863 new positions in cart coord (alat unit) C 0.663533026 0.574117401 1.070872681 C 0.891441257 0.700716092 0.214032940 C 0.372980062 1.211292239 1.499185019 C 0.145124892 0.063905402 0.642862580 N 0.894495983 0.744952778 1.071166571 N 0.660515784 0.529914016 0.214494500 N 0.142093721 0.107746821 1.498871913 N 0.376178949 1.167613194 0.642284901 O 0.011263350 0.728522218 0.887506230 O 0.919171963 0.899135470 1.251898868 O 0.507426554 0.545986529 0.030658627 O 0.635718607 0.375998253 0.395430447 O 1.025397757 0.091293598 1.682574729 O 0.117474722 0.262030736 1.318226876 O 0.529294339 1.183335825 0.826119740 O 0.400995447 1.013960896 0.460999063 H 0.604238325 0.544169605 1.270665045 H 0.512939199 0.677830135 0.964213897 H 0.712743899 0.395036454 0.971856912 H 0.950971936 0.730631608 0.413820007 H 0.005348478 0.596933573 0.107117381 H 0.842191371 0.879795305 0.115060436 H 0.432508726 1.181346944 1.299448327 H 0.523655345 0.040550968 1.605996509 H 0.323777279 1.032072060 1.598040763 H 0.085496096 0.093739493 0.443134565 H 1.031263675 1.234588205 0.749875604 H 0.194277057 0.243102110 0.741740081 Ekin = 0.00057210 Ryd T = 14.7 K Etot = -393.60533883 second order charge density extrapolation NEW K-POINTS 0.2411766 0.1961637 0.1459085 0.5000000 0.2411893 0.1961671 -0.1459340 0.5000000 0.2411747 -0.1961649 0.1459131 0.5000000 0.2411874 -0.1961615 -0.1459294 0.5000000 extrapolated charge 96.09250, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2562.69 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.58E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2565.07 secs total energy = -393.60558282 ryd estimated scf accuracy < 0.00025487 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.65E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2567.41 secs total energy = -393.60591895 ryd estimated scf accuracy < 0.00081578 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.65E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2569.06 secs total energy = -393.60596539 ryd estimated scf accuracy < 0.00010565 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2570.29 secs total energy = -393.60594652 ryd estimated scf accuracy < 0.00005206 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2571.94 secs total energy = -393.60595290 ryd estimated scf accuracy < 0.00000325 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.39E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2574.13 secs total energy = -393.60595366 ryd estimated scf accuracy < 0.00000013 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2576.07 secs total energy = -393.60595369 ryd estimated scf accuracy < 0.00000006 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.14E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2578.30 secs total energy = -393.60595370 ryd estimated scf accuracy < 0.00000012 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.14E-11, avg # of iterations = 3.5 total cpu time spent up to now is 2579.87 secs total energy = -393.60595368 ryd estimated scf accuracy < 0.00000005 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.54E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2581.50 secs total energy = -393.60595369 ryd estimated scf accuracy < 3.5E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.61E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2583.19 secs total energy = -393.60595369 ryd estimated scf accuracy < 9.6E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2584.56 secs total energy = -393.60595369 ryd estimated scf accuracy < 3.0E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.13E-13, avg # of iterations = 2.0 total cpu time spent up to now is 2586.07 secs total energy = -393.60595369 ryd estimated scf accuracy < 6.3E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.58E-14, avg # of iterations = 3.0 total cpu time spent up to now is 2587.89 secs End of self-consistent calculation ! total energy = -393.60595369 ryd estimated scf accuracy < 5.5E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00153405 0.00170122 0.00010936 atom 2 type 1 force = -0.00097534 -0.00178818 0.00046440 atom 3 type 1 force = -0.00072168 0.00172436 0.00017970 atom 4 type 1 force = 0.00132256 -0.00160219 -0.00021725 atom 5 type 3 force = 0.00023353 -0.00051391 0.00025450 atom 6 type 3 force = -0.00015616 0.00042000 0.00013237 atom 7 type 3 force = 0.00000212 -0.00066019 -0.00015047 atom 8 type 3 force = 0.00006672 -0.00021728 -0.00103251 atom 9 type 4 force = -0.00050586 -0.00003786 0.00012337 atom 10 type 4 force = 0.00022300 -0.00113215 0.00005238 atom 11 type 4 force = 0.00021932 -0.00000880 0.00013608 atom 12 type 4 force = -0.00025824 0.00117896 0.00013744 atom 13 type 4 force = 0.00032633 0.00001033 -0.00008257 atom 14 type 4 force = -0.00023482 -0.00109932 -0.00014922 atom 15 type 4 force = -0.00049114 0.00004226 -0.00021308 atom 16 type 4 force = 0.00003729 0.00189894 0.00079532 atom 17 type 2 force = 0.00035170 0.00017273 -0.00018191 atom 18 type 2 force = 0.00036869 0.00041267 0.00009117 atom 19 type 2 force = 0.00002329 0.00015958 -0.00011009 atom 20 type 2 force = -0.00043267 -0.00023349 -0.00055387 atom 21 type 2 force = -0.00054398 -0.00023487 0.00027612 atom 22 type 2 force = -0.00002671 -0.00010051 -0.00012868 atom 23 type 2 force = -0.00047421 0.00032057 0.00019517 atom 24 type 2 force = -0.00098474 -0.00002073 -0.00044306 atom 25 type 2 force = -0.00003422 0.00049461 0.00009933 atom 26 type 2 force = 0.00041793 -0.00022821 0.00032120 atom 27 type 2 force = 0.00060360 -0.00034959 -0.00020593 atom 28 type 2 force = 0.00010966 -0.00030895 0.00010073 Total force = 0.005751 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.09 0.00000057 0.00000014 -0.00000011 0.08 0.02 -0.02 0.00000014 0.00001562 -0.00000081 0.02 2.30 -0.12 -0.00000011 -0.00000081 0.00000607 -0.02 -0.12 0.89 Entering Dynamics; it = 78 time = 0.11180 pico-seconds new lattice vectors (alat unit) : 1.036981778 -0.000004710 0.000045075 -0.000005667 1.274965232 0.000013518 0.000074076 0.000018464 1.713526045 new unit-cell volume = 2128.6634 (a.u.)^3 new positions in cryst coord C 0.640179864 0.450561891 0.625035568 C 0.859937121 0.549739185 0.124917146 C 0.359733076 0.950501745 0.875038777 C 0.140065600 0.050053669 0.375216578 N 0.862915530 0.584505162 0.625203604 N 0.637198114 0.415829799 0.125183511 N 0.137019970 0.084504557 0.874860061 N 0.362890272 0.916166967 0.374858553 O 0.010752549 0.571627189 0.518030635 O 0.886725410 0.705410744 0.730688255 O 0.489589462 0.428411200 0.017901989 O 0.613248436 0.295148330 0.230798469 O 0.989244762 0.071624290 0.982053146 O 0.113246380 0.205474936 0.769412321 O 0.510512879 0.928513056 0.482150080 O 0.386837831 0.795653273 0.269074966 H 0.583007590 0.427029868 0.741606426 H 0.495004554 0.532038134 0.562808349 H 0.687593457 0.310119258 0.567154880 H 0.917367948 0.573274733 0.241470083 H 0.004967331 0.468323531 0.062577935 H 0.812453011 0.690247528 0.067039924 H 0.417059968 0.927021598 0.758483621 H 0.504947367 0.031805789 0.937336573 H 0.312276849 0.809992983 0.932767283 H 0.082564111 0.073504172 0.258692805 H 0.995061426 0.968629267 0.437616021 H 0.187469032 0.190580178 0.432977580 new positions in cart coord (alat unit) C 0.663898600 0.574459271 1.071049671 C 0.891745263 0.700896604 0.214094976 C 0.373096078 1.211871140 1.499430799 C 0.145272986 0.063822956 0.642950369 N 0.894870681 0.745231239 1.071349457 N 0.660769750 0.530167847 0.214539550 N 0.142151540 0.107755880 1.499102819 N 0.376333176 1.168086242 0.642358636 O 0.011185332 0.728814305 0.887667197 O 0.919568221 0.899383487 1.252102861 O 0.507694249 0.546207410 0.030703384 O 0.635942877 0.376305232 0.395510820 O 1.025901133 0.091331953 1.682819201 O 0.117490263 0.261987072 1.318415934 O 0.529423007 1.183828361 0.826212283 O 0.401159205 1.014433406 0.461095154 H 0.604620762 0.544459181 1.270793978 H 0.513349379 0.678338183 0.964416269 H 0.713062141 0.395398505 0.971869844 H 0.951308484 0.730905491 0.413814376 H 0.005153013 0.597097351 0.107235477 H 0.842500022 0.880039011 0.114920609 H 0.432534519 1.181932346 1.299712770 H 0.523690472 0.040566203 1.606173821 H 0.323889908 1.032728643 1.598346059 H 0.085636225 0.093719652 0.443281574 H 1.031887495 1.234972031 0.749924396 H 0.194432963 0.242990213 0.741929387 Ekin = 0.00060100 Ryd T = 14.5 K Etot = -393.60535268 second order charge density extrapolation NEW K-POINTS 0.2410788 0.1960833 0.1458855 0.5000000 0.2410915 0.1960864 -0.1459105 0.5000000 0.2410770 -0.1960843 0.1458897 0.5000000 0.2410897 -0.1960812 -0.1459063 0.5000000 extrapolated charge 96.09382, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2593.37 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.59E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2595.72 secs total energy = -393.60562091 ryd estimated scf accuracy < 0.00025602 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2598.08 secs total energy = -393.60596587 ryd estimated scf accuracy < 0.00083309 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2599.73 secs total energy = -393.60601267 ryd estimated scf accuracy < 0.00011035 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2600.95 secs total energy = -393.60599493 ryd estimated scf accuracy < 0.00005614 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.85E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2602.49 secs total energy = -393.60599834 ryd estimated scf accuracy < 0.00000695 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.24E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2604.31 secs total energy = -393.60599939 ryd estimated scf accuracy < 0.00000037 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.86E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2606.36 secs total energy = -393.60599956 ryd estimated scf accuracy < 0.00000009 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.90E-11, avg # of iterations = 3.2 total cpu time spent up to now is 2608.03 secs total energy = -393.60599954 ryd estimated scf accuracy < 0.00000013 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.90E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2609.52 secs total energy = -393.60599953 ryd estimated scf accuracy < 0.00000005 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.79E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2611.16 secs total energy = -393.60599953 ryd estimated scf accuracy < 2.7E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.78E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2612.74 secs total energy = -393.60599953 ryd estimated scf accuracy < 1.3E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.36E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2614.08 secs total energy = -393.60599953 ryd estimated scf accuracy < 6.7E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.98E-13, avg # of iterations = 1.8 total cpu time spent up to now is 2615.37 secs total energy = -393.60599953 ryd estimated scf accuracy < 2.6E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.68E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2617.21 secs total energy = -393.60599953 ryd estimated scf accuracy < 4.0E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.19E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2618.94 secs End of self-consistent calculation ! total energy = -393.60599953 ryd estimated scf accuracy < 7.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00147712 0.00161172 -0.00050982 atom 2 type 1 force = -0.00159304 -0.00073751 -0.00022704 atom 3 type 1 force = -0.00136124 0.00166898 0.00002166 atom 4 type 1 force = 0.00154016 -0.00141000 0.00010199 atom 5 type 3 force = 0.00030474 -0.00047149 0.00029239 atom 6 type 3 force = -0.00010640 0.00037688 0.00026777 atom 7 type 3 force = 0.00007149 -0.00055061 -0.00017421 atom 8 type 3 force = 0.00007426 -0.00015584 -0.00090310 atom 9 type 4 force = -0.00042193 -0.00001787 0.00008037 atom 10 type 4 force = 0.00024080 -0.00109282 0.00010469 atom 11 type 4 force = 0.00018647 0.00005673 0.00003010 atom 12 type 4 force = -0.00025304 0.00109861 0.00024861 atom 13 type 4 force = 0.00025907 -0.00002654 -0.00001743 atom 14 type 4 force = -0.00020484 -0.00113080 -0.00016419 atom 15 type 4 force = -0.00041260 0.00001947 -0.00018914 atom 16 type 4 force = 0.00007166 0.00177926 0.00062202 atom 17 type 2 force = 0.00026281 0.00010726 0.00008026 atom 18 type 2 force = 0.00045807 0.00023744 0.00021638 atom 19 type 2 force = -0.00009286 0.00040988 0.00007348 atom 20 type 2 force = -0.00044714 -0.00020389 -0.00027349 atom 21 type 2 force = -0.00019154 -0.00048616 0.00002254 atom 22 type 2 force = 0.00022493 -0.00087595 0.00037911 atom 23 type 2 force = -0.00034725 0.00021598 -0.00006137 atom 24 type 2 force = -0.00048771 0.00037216 -0.00010943 atom 25 type 2 force = -0.00006728 0.00022469 0.00015898 atom 26 type 2 force = 0.00035133 -0.00018160 0.00002518 atom 27 type 2 force = 0.00043079 -0.00041783 -0.00010165 atom 28 type 2 force = 0.00003318 -0.00042016 0.00000534 Total force = 0.005520 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.17 0.00000129 0.00000068 -0.00000046 0.19 0.10 -0.07 0.00000068 0.00001536 -0.00000038 0.10 2.26 -0.06 -0.00000046 -0.00000038 0.00000725 -0.07 -0.06 1.07 Entering Dynamics; it = 79 time = 0.11326 pico-seconds new lattice vectors (alat unit) : 1.037403497 -0.000003919 0.000044603 -0.000004716 1.275502786 0.000012037 0.000073301 0.000016441 1.713803775 new unit-cell volume = 2130.7722 (a.u.)^3 new positions in cryst coord C 0.640279688 0.450650424 0.625014042 C 0.859843493 0.549705792 0.124908508 C 0.359668682 0.950564880 0.875039254 C 0.140176347 0.049971804 0.375221312 N 0.862932402 0.584484116 0.625213407 N 0.637189195 0.415855715 0.125197461 N 0.137024638 0.084476108 0.874853286 N 0.362892985 0.916162421 0.374838725 O 0.010669514 0.571624404 0.518040315 O 0.886752194 0.705312167 0.730695399 O 0.489648038 0.428426529 0.017907493 O 0.613213789 0.295270444 0.230819429 O 0.989330892 0.071616656 0.982049764 O 0.113218960 0.205351322 0.769398802 O 0.510428285 0.928516207 0.482126198 O 0.386840555 0.795707374 0.269088994 H 0.583140918 0.427073698 0.741634074 H 0.495272393 0.532147627 0.562885958 H 0.687549515 0.310272563 0.567176895 H 0.917259502 0.573234993 0.241432753 H 0.004901976 0.468172520 0.062580495 H 0.812483352 0.690154285 0.067071697 H 0.416889471 0.927107471 0.758462545 H 0.504791155 0.031913175 0.937317505 H 0.312218841 0.810144507 0.932850161 H 0.082705044 0.073445097 0.258696034 H 0.995265562 0.968464905 0.437587427 H 0.187487044 0.190377418 0.432978477 new positions in cart coord (alat unit) C 0.664272077 0.574813639 1.071185409 C 0.892011210 0.701149953 0.214113642 C 0.373181207 1.212461130 1.499673062 C 0.145446701 0.063744796 0.643062556 N 0.895252164 0.745518015 1.071538622 N 0.661029515 0.530424684 0.214597307 N 0.142213568 0.107763358 1.499333992 N 0.376489607 1.168572461 0.642427237 O 0.011103868 0.729116996 0.887826804 O 0.919970061 0.899636172 1.252316576 O 0.507961879 0.546457606 0.030716927 O 0.636165656 0.376619666 0.395610114 O 1.026406974 0.091359513 1.683085583 O 0.117509174 0.261938390 1.318606093 O 0.529551049 1.184330936 0.826303641 O 0.401325717 1.014929880 0.461192566 H 0.605004776 0.544743600 1.271046426 H 0.513836063 0.678763094 0.964704576 H 0.713306383 0.395760149 0.972064305 H 0.951583209 0.731163205 0.413816177 H 0.005087707 0.597156363 0.107256542 H 0.842874733 0.880291632 0.114992275 H 0.432533819 1.182538999 1.299885727 H 0.523740665 0.040718776 1.606401178 H 0.323961476 1.033355690 1.598745806 H 0.085817119 0.093683355 0.443358813 H 1.032519483 1.235282978 0.749995035 H 0.194530555 0.242833311 0.742050802 Ekin = 0.00063996 Ryd T = 14.3 K Etot = -393.60535957 second order charge density extrapolation NEW K-POINTS 0.2409807 0.1960007 0.1458622 0.5000000 0.2409933 0.1960034 -0.1458865 0.5000000 0.2409793 -0.1960016 0.1458659 0.5000000 0.2409918 -0.1959989 -0.1458828 0.5000000 extrapolated charge 96.09528, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2624.35 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.74E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2626.72 secs total energy = -393.60564967 ryd estimated scf accuracy < 0.00027138 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.83E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2629.08 secs total energy = -393.60600954 ryd estimated scf accuracy < 0.00086444 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.83E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2630.73 secs total energy = -393.60605266 ryd estimated scf accuracy < 0.00011289 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2631.95 secs total energy = -393.60603777 ryd estimated scf accuracy < 0.00004448 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.63E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2633.78 secs total energy = -393.60604564 ryd estimated scf accuracy < 0.00000200 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.08E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2635.25 secs total energy = -393.60604542 ryd estimated scf accuracy < 0.00000084 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.79E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2636.95 secs total energy = -393.60604556 ryd estimated scf accuracy < 0.00000008 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.33E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2639.11 secs total energy = -393.60604558 ryd estimated scf accuracy < 0.00000012 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.33E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2640.63 secs total energy = -393.60604557 ryd estimated scf accuracy < 0.00000006 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.30E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2642.22 secs total energy = -393.60604557 ryd estimated scf accuracy < 5.9E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.12E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2643.84 secs total energy = -393.60604557 ryd estimated scf accuracy < 2.7E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.80E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2645.28 secs total energy = -393.60604557 ryd estimated scf accuracy < 6.6E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.89E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2647.01 secs total energy = -393.60604557 ryd estimated scf accuracy < 1.4E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.42E-13, avg # of iterations = 3.5 total cpu time spent up to now is 2648.90 secs total energy = -393.60604557 ryd estimated scf accuracy < 3.6E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.71E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2650.82 secs End of self-consistent calculation ! total energy = -393.60604557 ryd estimated scf accuracy < 8.7E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00154858 0.00141910 0.00095964 atom 2 type 1 force = -0.00079245 -0.00159798 -0.00048243 atom 3 type 1 force = -0.00140317 0.00155158 0.00003462 atom 4 type 1 force = 0.00113053 -0.00192574 -0.00035638 atom 5 type 3 force = 0.00037809 -0.00044245 0.00025651 atom 6 type 3 force = -0.00032032 0.00053621 0.00002696 atom 7 type 3 force = -0.00007165 -0.00049707 -0.00006818 atom 8 type 3 force = 0.00016015 0.00000865 -0.00063689 atom 9 type 4 force = -0.00029292 0.00000985 0.00003988 atom 10 type 4 force = 0.00024433 -0.00109273 0.00011485 atom 11 type 4 force = 0.00033922 -0.00003439 0.00027451 atom 12 type 4 force = -0.00021361 0.00112107 0.00018838 atom 13 type 4 force = 0.00028787 0.00001125 -0.00010772 atom 14 type 4 force = -0.00020775 -0.00113663 -0.00016022 atom 15 type 4 force = -0.00028539 -0.00001482 -0.00013241 atom 16 type 4 force = 0.00010461 0.00158202 0.00035289 atom 17 type 2 force = 0.00043160 0.00024904 -0.00063252 atom 18 type 2 force = -0.00013785 0.00055692 -0.00018969 atom 19 type 2 force = 0.00005739 0.00010465 -0.00020913 atom 20 type 2 force = -0.00041097 -0.00022018 -0.00016185 atom 21 type 2 force = -0.00089157 0.00008171 0.00047769 atom 22 type 2 force = 0.00010050 -0.00067016 0.00012014 atom 23 type 2 force = -0.00033316 0.00014139 0.00023780 atom 24 type 2 force = -0.00050282 0.00029458 -0.00020796 atom 25 type 2 force = 0.00007226 0.00041767 -0.00007439 atom 26 type 2 force = 0.00036633 -0.00021128 0.00025232 atom 27 type 2 force = 0.00048322 -0.00025464 -0.00019814 atom 28 type 2 force = 0.00015894 0.00001243 0.00028172 Total force = 0.005573 Total SCF correction = 0.000008 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.14 0.00000152 0.00000036 0.00000039 0.22 0.05 0.06 0.00000036 0.00001571 -0.00000001 0.05 2.31 0.00 0.00000039 -0.00000001 0.00000609 0.06 0.00 0.90 Entering Dynamics; it = 80 time = 0.11471 pico-seconds new lattice vectors (alat unit) : 1.037827019 -0.000002794 0.000044819 -0.000003362 1.276054988 0.000010554 0.000073656 0.000014415 1.714085709 new unit-cell volume = 2132.9158 (a.u.)^3 new positions in cryst coord C 0.640371280 0.450718294 0.625049852 C 0.859804842 0.549639051 0.124893493 C 0.359589673 0.950635710 0.875040451 C 0.140254251 0.049862056 0.375205796 N 0.862955647 0.584462144 0.625222916 N 0.637169992 0.415881564 0.125198222 N 0.137018917 0.084445323 0.874850208 N 0.362902149 0.916163007 0.374817098 O 0.010584390 0.571626978 0.518047437 O 0.886780747 0.705208425 0.730703603 O 0.489687699 0.428422856 0.017927425 O 0.613183548 0.295400080 0.230835758 O 0.989408739 0.071619562 0.982031391 O 0.113189911 0.205222183 0.769385094 O 0.510342723 0.928512273 0.482101565 O 0.386845756 0.795770624 0.269099384 H 0.583206993 0.427105309 0.741570751 H 0.495246436 0.532204594 0.562868561 H 0.687566180 0.310289201 0.567142918 H 0.917109590 0.573169182 0.241397921 H 0.004778445 0.468188504 0.062621366 H 0.812509889 0.690001982 0.067089856 H 0.416747041 0.927155618 0.758527417 H 0.504579872 0.032012562 0.937263589 H 0.312252347 0.810292385 0.932828416 H 0.082841818 0.073380648 0.258755370 H 0.995540919 0.968349816 0.437518140 H 0.187501251 0.190383996 0.432994250 new positions in cart coord (alat unit) C 0.664639140 0.575148548 1.071422478 C 0.892336047 0.701369050 0.214122489 C 0.373253135 1.213075049 1.499920481 C 0.145587119 0.063631743 0.643141706 N 0.895642773 0.745812435 1.071730512 N 0.661280057 0.530687769 0.214633430 N 0.142266088 0.107769104 1.499575272 N 0.376654183 1.169078764 0.642494565 O 0.011021001 0.729434895 0.887984217 O 0.920376469 0.899892784 1.252535791 O 0.508211005 0.546690013 0.030755613 O 0.636394463 0.376948359 0.395702875 O 1.026907214 0.091401890 1.683331074 O 0.117527528 0.261885565 1.318799233 O 0.529679855 1.184838241 0.826396077 O 0.401496123 1.015449872 0.461285146 H 0.605321160 0.545018921 1.271146474 H 0.514019801 0.679129057 0.964832770 H 0.713615489 0.395952338 0.972165663 H 0.951816965 0.731396311 0.413823881 H 0.004962238 0.597435166 0.107343544 H 0.843247337 0.880479167 0.115041461 H 0.432564092 1.183111321 1.300209470 H 0.523735552 0.040861891 1.606573076 H 0.324129907 1.033990215 1.598970404 H 0.085994289 0.093641241 0.443533369 H 1.033228234 1.235671138 0.749998431 H 0.194625117 0.242946166 0.742199669 Ekin = 0.00066936 Ryd T = 14.2 K Etot = -393.60537621 second order charge density extrapolation NEW K-POINTS 0.2408822 0.1959158 0.1458384 0.5000000 0.2408948 0.1959182 -0.1458623 0.5000000 0.2408811 -0.1959169 0.1458416 0.5000000 0.2408937 -0.1959145 -0.1458591 0.5000000 extrapolated charge 96.09671, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2656.23 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.92E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2658.58 secs total energy = -393.60567270 ryd estimated scf accuracy < 0.00029055 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.03E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2660.93 secs total energy = -393.60604837 ryd estimated scf accuracy < 0.00090997 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.03E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2662.58 secs total energy = -393.60609326 ryd estimated scf accuracy < 0.00011578 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2663.81 secs total energy = -393.60607968 ryd estimated scf accuracy < 0.00004086 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.26E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2665.65 secs total energy = -393.60608859 ryd estimated scf accuracy < 0.00000108 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2667.41 secs total energy = -393.60608869 ryd estimated scf accuracy < 0.00000029 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.98E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2669.03 secs total energy = -393.60608871 ryd estimated scf accuracy < 0.00000008 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.93E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2671.16 secs total energy = -393.60608872 ryd estimated scf accuracy < 0.00000008 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.93E-11, avg # of iterations = 3.2 total cpu time spent up to now is 2672.67 secs total energy = -393.60608870 ryd estimated scf accuracy < 0.00000005 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.36E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2674.20 secs total energy = -393.60608871 ryd estimated scf accuracy < 3.7E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.90E-12, avg # of iterations = 3.5 total cpu time spent up to now is 2675.85 secs total energy = -393.60608871 ryd estimated scf accuracy < 1.6E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.70E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2677.39 secs total energy = -393.60608871 ryd estimated scf accuracy < 5.0E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.26E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2679.12 secs total energy = -393.60608871 ryd estimated scf accuracy < 8.3E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.64E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2681.04 secs total energy = -393.60608871 ryd estimated scf accuracy < 2.7E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.79E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2682.70 secs End of self-consistent calculation ! total energy = -393.60608871 ryd estimated scf accuracy < 2.1E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00100114 0.00102213 -0.00097688 atom 2 type 1 force = -0.00124792 -0.00163604 -0.00013030 atom 3 type 1 force = -0.00160898 0.00169938 0.00016670 atom 4 type 1 force = 0.00200303 -0.00041620 0.00043605 atom 5 type 3 force = 0.00014336 -0.00048190 0.00029725 atom 6 type 3 force = -0.00020318 0.00049205 0.00002655 atom 7 type 3 force = -0.00012984 -0.00045377 -0.00021175 atom 8 type 3 force = 0.00019670 0.00019605 -0.00037435 atom 9 type 4 force = -0.00021764 0.00000844 0.00000379 atom 10 type 4 force = 0.00028711 -0.00104838 0.00016566 atom 11 type 4 force = 0.00034746 0.00000746 0.00026002 atom 12 type 4 force = -0.00019117 0.00114736 0.00016707 atom 13 type 4 force = 0.00017725 -0.00001999 0.00003588 atom 14 type 4 force = -0.00017430 -0.00111810 -0.00018427 atom 15 type 4 force = -0.00018193 -0.00001109 -0.00008317 atom 16 type 4 force = 0.00015575 0.00136494 0.00005132 atom 17 type 2 force = 0.00032458 0.00021601 0.00007619 atom 18 type 2 force = 0.00083371 0.00002558 0.00043288 atom 19 type 2 force = -0.00015070 0.00106878 0.00031891 atom 20 type 2 force = -0.00032244 -0.00019858 -0.00000067 atom 21 type 2 force = -0.00054927 -0.00024971 0.00020554 atom 22 type 2 force = -0.00002177 -0.00034218 -0.00008446 atom 23 type 2 force = -0.00017575 0.00011303 -0.00027850 atom 24 type 2 force = -0.00022695 0.00040213 -0.00002224 atom 25 type 2 force = -0.00003411 0.00016390 0.00015652 atom 26 type 2 force = 0.00018123 -0.00018495 -0.00034862 atom 27 type 2 force = -0.00007775 -0.00051823 0.00018991 atom 28 type 2 force = -0.00013762 -0.00124811 -0.00029505 Total force = 0.005466 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.18 0.00000168 0.00000056 -0.00000048 0.25 0.08 -0.07 0.00000056 0.00001448 -0.00000078 0.08 2.13 -0.11 -0.00000048 -0.00000078 0.00000798 -0.07 -0.11 1.17 Entering Dynamics; it = 81 time = 0.11616 pico-seconds new lattice vectors (alat unit) : 1.038252515 -0.000001149 0.000044450 -0.000001383 1.276620707 0.000008523 0.000073050 0.000011642 1.714373159 new unit-cell volume = 2135.0942 (a.u.)^3 new positions in cryst coord C 0.640417353 0.450756746 0.625020273 C 0.859739805 0.549570493 0.124889729 C 0.359496152 0.950715919 0.875046439 C 0.140361990 0.049846282 0.375220579 N 0.862965058 0.584435301 0.625235313 N 0.637154738 0.415911928 0.125199452 N 0.137008730 0.084416750 0.874840069 N 0.362917440 0.916175605 0.374799691 O 0.010497861 0.571629717 0.518048218 O 0.886816880 0.705101757 0.730716352 O 0.489730797 0.428423725 0.017947110 O 0.613155724 0.295536148 0.230850672 O 0.989475914 0.071612788 0.982040655 O 0.113164212 0.205087620 0.769368325 O 0.510256135 0.928507985 0.482076654 O 0.386855692 0.795840644 0.269101145 H 0.583280915 0.427145820 0.741588477 H 0.495302258 0.532198631 0.562887253 H 0.687550477 0.310372964 0.567163878 H 0.916934011 0.573080786 0.241399339 H 0.004623913 0.468124805 0.062655019 H 0.812494746 0.689840406 0.067057181 H 0.416733037 0.927163919 0.758506392 H 0.504457596 0.032197553 0.937257928 H 0.312232276 0.810359390 0.932881244 H 0.082858349 0.073364764 0.258726626 H 0.995517655 0.968271672 0.437542394 H 0.187487226 0.190299240 0.432976621 new positions in cart coord (alat unit) C 0.664959962 0.575451936 1.071550289 C 0.892635378 0.701593537 0.214150499 C 0.373310392 1.213713402 1.500180210 C 0.145758530 0.063639003 0.643274753 N 0.896020507 0.746108495 1.071929979 N 0.661536080 0.530962505 0.214670447 N 0.142313448 0.107778198 1.499809142 N 0.376826057 1.169612695 0.642570471 O 0.010936483 0.729760352 0.888133298 O 0.920792260 0.900154991 1.252765929 O 0.508464950 0.546934245 0.030793464 O 0.636626928 0.377289548 0.395793969 O 1.027397495 0.091432663 1.683628733 O 0.117548946 0.261827929 1.318991183 O 0.529808647 1.185357546 0.826489871 O 0.401672453 1.015989333 0.461363760 H 0.605646459 0.545311162 1.271388947 H 0.514289198 0.679421777 0.965025350 H 0.713892015 0.396234365 0.972363737 H 0.952025885 0.731608555 0.413894189 H 0.004804719 0.597618544 0.107418278 H 0.843578658 0.880664393 0.115003026 H 0.432728250 1.183645008 1.300389425 H 0.523822789 0.041114394 1.606832532 H 0.324242972 1.034532079 1.599327351 H 0.086046688 0.093661894 0.443558291 H 1.033629333 1.236119616 0.750163441 H 0.194690449 0.242944775 0.742293454 Ekin = 0.00068275 Ryd T = 14.0 K Etot = -393.60540596 second order charge density extrapolation NEW K-POINTS 0.2407832 0.1958288 0.1458143 0.5000000 0.2407957 0.1958307 -0.1458375 0.5000000 0.2407827 -0.1958302 0.1458170 0.5000000 0.2407952 -0.1958283 -0.1458348 0.5000000 extrapolated charge 96.09815, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2688.29 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.13E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2690.65 secs total energy = -393.60569037 ryd estimated scf accuracy < 0.00031028 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.23E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2692.99 secs total energy = -393.60608606 ryd estimated scf accuracy < 0.00094103 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.23E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2694.64 secs total energy = -393.60613053 ryd estimated scf accuracy < 0.00011829 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2695.86 secs total energy = -393.60612198 ryd estimated scf accuracy < 0.00003651 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.80E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2697.69 secs total energy = -393.60612920 ryd estimated scf accuracy < 0.00000242 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2699.01 secs total energy = -393.60612900 ryd estimated scf accuracy < 0.00000230 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2700.24 secs total energy = -393.60612804 ryd estimated scf accuracy < 0.00000162 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2701.99 secs total energy = -393.60612852 ryd estimated scf accuracy < 0.00000025 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.58E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2703.59 secs total energy = -393.60612851 ryd estimated scf accuracy < 0.00000013 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2705.02 secs total energy = -393.60612851 ryd estimated scf accuracy < 0.00000003 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.80E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2706.46 secs total energy = -393.60612851 ryd estimated scf accuracy < 5.2E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.45E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2708.16 secs total energy = -393.60612851 ryd estimated scf accuracy < 1.8E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.84E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2709.48 secs total energy = -393.60612851 ryd estimated scf accuracy < 7.3E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.65E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2711.23 secs total energy = -393.60612851 ryd estimated scf accuracy < 6.0E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.28E-14, avg # of iterations = 2.8 total cpu time spent up to now is 2713.06 secs total energy = -393.60612851 ryd estimated scf accuracy < 1.8E-11 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.91E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2715.38 secs total energy = -393.60612851 ryd estimated scf accuracy < 4.3E-11 ryd iteration # 17 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.91E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2717.40 secs End of self-consistent calculation ! total energy = -393.60612851 ryd estimated scf accuracy < 5.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00084080 0.00110534 0.00001517 atom 2 type 1 force = -0.00142278 -0.00164179 0.00001956 atom 3 type 1 force = -0.00096870 0.00124659 0.00015527 atom 4 type 1 force = 0.00060153 -0.00131270 -0.00006631 atom 5 type 3 force = 0.00005898 -0.00047744 0.00006437 atom 6 type 3 force = -0.00021404 0.00043842 0.00005502 atom 7 type 3 force = -0.00037445 -0.00055424 0.00004813 atom 8 type 3 force = -0.00005677 0.00034283 -0.00034052 atom 9 type 4 force = -0.00024871 0.00000981 0.00015422 atom 10 type 4 force = 0.00021747 -0.00119084 0.00008862 atom 11 type 4 force = 0.00034852 0.00002658 0.00022889 atom 12 type 4 force = -0.00018632 0.00112638 0.00017297 atom 13 type 4 force = 0.00038001 0.00005945 -0.00030153 atom 14 type 4 force = -0.00023442 -0.00105842 -0.00019496 atom 15 type 4 force = 0.00002890 -0.00000777 0.00006919 atom 16 type 4 force = 0.00011283 0.00137435 -0.00000577 atom 17 type 2 force = 0.00049443 0.00030915 -0.00058301 atom 18 type 2 force = 0.00090579 0.00007195 0.00039856 atom 19 type 2 force = -0.00006135 0.00097087 0.00019059 atom 20 type 2 force = -0.00028030 -0.00014644 -0.00011136 atom 21 type 2 force = -0.00041455 -0.00033774 0.00015086 atom 22 type 2 force = -0.00001653 -0.00024709 -0.00007724 atom 23 type 2 force = -0.00045574 0.00027765 0.00044725 atom 24 type 2 force = -0.00068737 -0.00001232 -0.00033920 atom 25 type 2 force = 0.00015358 0.00084106 -0.00015276 atom 26 type 2 force = 0.00048315 -0.00032241 0.00047488 atom 27 type 2 force = 0.00096703 0.00014189 -0.00046257 atom 28 type 2 force = 0.00002901 -0.00103310 -0.00009833 Total force = 0.005159 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.90 0.00000002 -0.00000036 0.00000044 0.00 -0.05 0.06 -0.00000036 0.00001340 -0.00000029 -0.05 1.97 -0.04 0.00000044 -0.00000029 0.00000494 0.06 -0.04 0.73 Entering Dynamics; it = 82 time = 0.11761 pico-seconds new lattice vectors (alat unit) : 1.038678085 -0.000001809 0.000044628 -0.000002176 1.277198944 0.000006287 0.000073342 0.000008587 1.714664030 new unit-cell volume = 2137.2994 (a.u.)^3 new positions in cryst coord C 0.640463181 0.450806103 0.625021662 C 0.859658619 0.549494598 0.124890538 C 0.359405922 0.950810858 0.875055342 C 0.140389631 0.049791967 0.375218126 N 0.862969739 0.584403545 0.625238317 N 0.637135667 0.415943539 0.125202460 N 0.136987268 0.084391288 0.874841934 N 0.362913226 0.916194284 0.374785973 O 0.010435068 0.571631731 0.518073037 O 0.886842423 0.704986880 0.730722679 O 0.489777673 0.428426679 0.017965907 O 0.613126911 0.295677485 0.230867085 O 0.989509608 0.071617308 0.982023911 O 0.113126439 0.204950314 0.769349171 O 0.510256472 0.928507971 0.482076879 O 0.386863388 0.795917564 0.269100863 H 0.583350697 0.427181123 0.741534093 H 0.495447139 0.532208546 0.562925236 H 0.687539188 0.310535680 0.567186618 H 0.916745982 0.573001421 0.241352594 H 0.004452805 0.468008737 0.062692763 H 0.812480033 0.689661584 0.067015107 H 0.416698108 0.927181141 0.758531547 H 0.504294086 0.032189445 0.937208119 H 0.312258767 0.810472550 0.932864078 H 0.082894608 0.073345929 0.258753344 H 0.995581053 0.968285885 0.437522544 H 0.187495799 0.190132411 0.432966511 new positions in cart coord (alat unit) C 0.665279930 0.575773287 1.071733579 C 0.892916531 0.701813438 0.214187133 C 0.373369164 1.214381488 1.500447937 C 0.145847044 0.063597215 0.643379602 N 0.896392340 0.746403399 1.072115839 N 0.661787131 0.531242571 0.214711205 N 0.142349652 0.107791728 1.500066641 N 0.376975508 1.170164934 0.642653982 O 0.010875429 0.730091874 0.888325260 O 0.921195848 0.900413170 1.252987904 O 0.508721721 0.547185370 0.030830046 O 0.636857774 0.377639846 0.395888708 O 1.027853812 0.091476193 1.683885686 O 0.117557933 0.261768727 1.319181688 O 0.530025551 1.185892617 0.826628493 O 0.401844528 1.016546684 0.461439839 H 0.605967040 0.545600592 1.271510556 H 0.514650213 0.679740131 0.965253110 H 0.714172810 0.396619469 0.972567127 H 0.952220415 0.731837224 0.413883127 H 0.004628611 0.597740795 0.107500166 H 0.843908618 0.880834153 0.114948989 H 0.432868807 1.184200534 1.300651184 H 0.523867883 0.041119461 1.607019759 H 0.324402992 1.035142132 1.599567511 H 0.086119630 0.093679415 0.443679212 H 1.034118202 1.236695666 0.750254688 H 0.194779119 0.242840293 0.742401665 Ekin = 0.00068628 Ryd T = 13.9 K Etot = -393.60544222 second order charge density extrapolation NEW K-POINTS 0.2406846 0.1957405 0.1457899 0.5000000 0.2406972 0.1957420 -0.1458124 0.5000000 0.2406839 -0.1957412 0.1457918 0.5000000 0.2406965 -0.1957397 -0.1458105 0.5000000 extrapolated charge 96.09908, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2722.85 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2725.22 secs total energy = -393.60574311 ryd estimated scf accuracy < 0.00029518 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.07E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2727.57 secs total energy = -393.60612897 ryd estimated scf accuracy < 0.00095409 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.07E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2729.25 secs total energy = -393.60619266 ryd estimated scf accuracy < 0.00012148 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2730.47 secs total energy = -393.60616780 ryd estimated scf accuracy < 0.00007749 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2731.93 secs total energy = -393.60616653 ryd estimated scf accuracy < 0.00001313 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2733.90 secs total energy = -393.60617107 ryd estimated scf accuracy < 0.00000095 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.92E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2735.31 secs total energy = -393.60617106 ryd estimated scf accuracy < 0.00000039 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.08E-10, avg # of iterations = 2.2 total cpu time spent up to now is 2736.67 secs total energy = -393.60617098 ryd estimated scf accuracy < 0.00000020 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.05E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2738.32 secs total energy = -393.60617102 ryd estimated scf accuracy < 4.1E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.32E-12, avg # of iterations = 4.0 total cpu time spent up to now is 2740.75 secs total energy = -393.60617102 ryd estimated scf accuracy < 8.3E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.64E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2742.71 secs total energy = -393.60617102 ryd estimated scf accuracy < 5.1E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.27E-13, avg # of iterations = 3.2 total cpu time spent up to now is 2744.35 secs total energy = -393.60617102 ryd estimated scf accuracy < 9.8E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.02E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2746.16 secs total energy = -393.60617102 ryd estimated scf accuracy < 1.0E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.04E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2748.25 secs End of self-consistent calculation ! total energy = -393.60617102 ryd estimated scf accuracy < 7.1E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00111026 0.00139419 0.00002037 atom 2 type 1 force = -0.00154986 -0.00179621 -0.00043737 atom 3 type 1 force = -0.00108897 0.00060520 -0.00033114 atom 4 type 1 force = 0.00073865 -0.00156315 -0.00013544 atom 5 type 3 force = -0.00001550 -0.00039356 0.00022417 atom 6 type 3 force = -0.00027154 0.00041206 0.00007207 atom 7 type 3 force = -0.00041285 -0.00047025 -0.00008243 atom 8 type 3 force = 0.00040583 0.00023650 0.00022432 atom 9 type 4 force = -0.00022411 -0.00006868 0.00004375 atom 10 type 4 force = 0.00015054 -0.00124115 0.00009221 atom 11 type 4 force = 0.00033415 0.00003114 0.00020459 atom 12 type 4 force = -0.00020207 0.00105694 0.00021660 atom 13 type 4 force = 0.00042454 0.00003384 -0.00030499 atom 14 type 4 force = -0.00021998 -0.00107143 -0.00014614 atom 15 type 4 force = -0.00067267 0.00001444 -0.00068024 atom 16 type 4 force = 0.00007185 0.00152801 0.00011264 atom 17 type 2 force = 0.00043060 0.00029327 -0.00021531 atom 18 type 2 force = 0.00068348 0.00025995 0.00021576 atom 19 type 2 force = 0.00006182 0.00055447 -0.00005704 atom 20 type 2 force = -0.00010750 -0.00003822 0.00030232 atom 21 type 2 force = -0.00038850 -0.00029801 0.00017185 atom 22 type 2 force = -0.00000275 -0.00015326 -0.00009550 atom 23 type 2 force = -0.00063250 0.00042385 0.00065802 atom 24 type 2 force = -0.00032693 0.00035228 -0.00000595 atom 25 type 2 force = 0.00008285 0.00093607 -0.00012408 atom 26 type 2 force = 0.00052402 -0.00036213 0.00042871 atom 27 type 2 force = 0.00098223 0.00004266 -0.00043543 atom 28 type 2 force = 0.00011492 -0.00071883 0.00006365 Total force = 0.005346 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.91 -0.00000061 -0.00000005 0.00000030 -0.09 -0.01 0.04 -0.00000005 0.00001401 -0.00000012 -0.01 2.06 -0.02 0.00000030 -0.00000012 0.00000508 0.04 -0.02 0.75 Entering Dynamics; it = 83 time = 0.11906 pico-seconds new lattice vectors (alat unit) : 1.038294194 -0.000001859 0.000044862 -0.000002237 1.277790291 0.000003973 0.000073726 0.000005426 1.714958421 new unit-cell volume = 2137.8657 (a.u.)^3 new positions in cryst coord C 0.640519540 0.450863555 0.625022286 C 0.859568247 0.549409465 0.124874657 C 0.359289633 0.950861915 0.875033332 C 0.140426424 0.049728784 0.375213993 N 0.862968248 0.584376019 0.625250288 N 0.637110153 0.415974784 0.125206587 N 0.136960167 0.084366371 0.874838542 N 0.362915170 0.916194841 0.374786841 O 0.010372444 0.571615355 0.518080264 O 0.886860396 0.704865171 0.730729484 O 0.489827392 0.428430459 0.017984537 O 0.613092763 0.295821781 0.230889567 O 0.989547574 0.071619706 0.982007312 O 0.113090122 0.204806477 0.769334402 O 0.510252759 0.928508041 0.482074586 O 0.386868174 0.796001618 0.269105592 H 0.583477649 0.427251793 0.741498904 H 0.495647954 0.532274312 0.562962579 H 0.687569148 0.310733226 0.567168555 H 0.916740053 0.573000340 0.241371692 H 0.004242826 0.467878133 0.062749500 H 0.812476708 0.689496646 0.066936898 H 0.416601073 0.927234380 0.758592987 H 0.504197821 0.032284098 0.937210293 H 0.312277982 0.810661081 0.932845852 H 0.082986598 0.073294080 0.258798178 H 0.995741465 0.968290210 0.437479769 H 0.187540731 0.189915460 0.432982724 new positions in cart coord (alat unit) C 0.665092791 0.576111274 1.071917759 C 0.892492697 0.702029160 0.214195590 C 0.373110726 1.215006203 1.500665678 C 0.145831492 0.063544733 0.643482894 N 0.896059712 0.746711792 1.072319283 N 0.661516073 0.531528036 0.214754325 N 0.142269255 0.107807022 1.500318205 N 0.376838296 1.170706231 0.642763770 O 0.010806566 0.730407343 0.888488849 O 0.920874298 0.900672188 1.253213269 O 0.508585305 0.547443468 0.030866410 O 0.636587017 0.377998312 0.395994687 O 1.027513740 0.091518454 1.684146387 O 0.117477079 0.261703693 1.319382399 O 0.529825941 1.186440227 0.826764450 O 0.401701039 1.017123880 0.461525420 H 0.605875167 0.545941132 1.271667664 H 0.514668707 0.680137082 0.965481765 H 0.713940174 0.397053698 0.972702570 H 0.951862388 0.732173877 0.413985819 H 0.004408881 0.597850468 0.107614832 H 0.843593241 0.881030973 0.114833186 H 0.432608330 1.184814430 1.300977805 H 0.523574695 0.041256454 1.607299432 H 0.324303377 1.035859340 1.599809081 H 0.086183419 0.093655714 0.443832129 H 1.033902670 1.237272352 0.750308132 H 0.194753949 0.242674132 0.742556538 Ekin = 0.00070237 Ryd T = 13.8 K Etot = -393.60546865 second order charge density extrapolation NEW K-POINTS 0.2407736 0.1956502 0.1457652 0.5000000 0.2407862 0.1956511 -0.1457871 0.5000000 0.2407729 -0.1956503 0.1457664 0.5000000 0.2407855 -0.1956494 -0.1457859 0.5000000 extrapolated charge 95.95905, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2753.68 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.66E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2756.04 secs total energy = -393.60612697 ryd estimated scf accuracy < 0.00006884 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.17E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2758.37 secs total energy = -393.60620057 ryd estimated scf accuracy < 0.00017452 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.17E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2760.03 secs total energy = -393.60620872 ryd estimated scf accuracy < 0.00001779 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2761.68 secs total energy = -393.60621157 ryd estimated scf accuracy < 0.00000061 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.36E-10, avg # of iterations = 3.5 total cpu time spent up to now is 2763.78 secs total energy = -393.60621174 ryd estimated scf accuracy < 0.00000011 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2765.91 secs total energy = -393.60621176 ryd estimated scf accuracy < 0.00000013 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2767.61 secs total energy = -393.60621177 ryd estimated scf accuracy < 0.00000002 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.36E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2769.79 secs total energy = -393.60621178 ryd estimated scf accuracy < 0.00000001 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.22E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2771.43 secs total energy = -393.60621178 ryd estimated scf accuracy < 3.0E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.13E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2773.21 secs total energy = -393.60621178 ryd estimated scf accuracy < 1.0E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.04E-13, avg # of iterations = 4.0 total cpu time spent up to now is 2775.36 secs total energy = -393.60621178 ryd estimated scf accuracy < 3.8E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.91E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2777.08 secs End of self-consistent calculation ! total energy = -393.60621178 ryd estimated scf accuracy < 2.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00131838 0.00129970 0.00040736 atom 2 type 1 force = -0.00129503 -0.00097775 0.00069823 atom 3 type 1 force = -0.00025232 0.00121593 0.00019523 atom 4 type 1 force = 0.00121570 -0.00139826 -0.00043847 atom 5 type 3 force = 0.00007852 -0.00045407 0.00036929 atom 6 type 3 force = -0.00015164 0.00039407 0.00071881 atom 7 type 3 force = -0.00031857 -0.00060362 -0.00058216 atom 8 type 3 force = 0.00059060 0.00026826 0.00010614 atom 9 type 4 force = 0.00035955 0.00011598 -0.00037781 atom 10 type 4 force = 0.00024142 -0.00102732 0.00024942 atom 11 type 4 force = -0.00049456 -0.00011540 -0.00052742 atom 12 type 4 force = -0.00029587 0.00086917 0.00027790 atom 13 type 4 force = -0.00031304 0.00016896 0.00039373 atom 14 type 4 force = -0.00031212 -0.00077924 -0.00032420 atom 15 type 4 force = -0.00040354 -0.00013804 -0.00051367 atom 16 type 4 force = 0.00016201 0.00139331 0.00007913 atom 17 type 2 force = 0.00016840 0.00017077 0.00005247 atom 18 type 2 force = -0.00014685 0.00057772 -0.00015557 atom 19 type 2 force = 0.00016515 0.00014408 -0.00023323 atom 20 type 2 force = -0.00030382 -0.00014224 -0.00050221 atom 21 type 2 force = 0.00037509 -0.00057987 -0.00021030 atom 22 type 2 force = -0.00000945 -0.00025158 -0.00002228 atom 23 type 2 force = -0.00037824 0.00034127 0.00004133 atom 24 type 2 force = -0.00041142 0.00010990 -0.00024311 atom 25 type 2 force = -0.00017248 0.00036065 0.00019607 atom 26 type 2 force = 0.00030288 -0.00026525 0.00006324 atom 27 type 2 force = 0.00004741 -0.00044270 0.00004181 atom 28 type 2 force = 0.00023384 -0.00025445 0.00024027 Total force = 0.004834 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.53 0.00000613 -0.00000004 -0.00000088 0.90 -0.01 -0.13 -0.00000004 0.00001691 -0.00000065 -0.01 2.49 -0.10 -0.00000088 -0.00000065 0.00000812 -0.13 -0.10 1.19 Entering Dynamics; it = 84 time = 0.12052 pico-seconds new lattice vectors (alat unit) : 1.038301235 -0.000001947 0.000044688 -0.000002342 1.278397440 0.000001196 0.000073440 0.000001633 1.715258432 new unit-cell volume = 2139.2702 (a.u.)^3 new positions in cryst coord C 0.640591622 0.450920573 0.625036029 C 0.859474392 0.549353331 0.124906377 C 0.359273005 0.950931635 0.875042144 C 0.140489284 0.049671226 0.375200168 N 0.862973993 0.584349758 0.625266391 N 0.637104139 0.415987575 0.125224677 N 0.136946155 0.084344666 0.874822582 N 0.362921340 0.916197070 0.374787405 O 0.010374117 0.571615803 0.518079312 O 0.886895704 0.704746381 0.730751539 O 0.489825059 0.428430052 0.017983117 O 0.613033202 0.295959029 0.230923172 O 0.989545882 0.071620233 0.982008466 O 0.113026084 0.204681606 0.769294245 O 0.510247315 0.928506327 0.482070285 O 0.386881350 0.796091844 0.269109421 H 0.583584864 0.427341488 0.741522607 H 0.495619820 0.532325772 0.562949445 H 0.687661984 0.310791381 0.567088936 H 0.916722239 0.572993407 0.241349219 H 0.004281026 0.467841944 0.062736955 H 0.812467698 0.689304372 0.066925170 H 0.416473571 0.927329532 0.758595611 H 0.504070601 0.032307927 0.937162972 H 0.312191015 0.810793376 0.932906029 H 0.083105954 0.073208147 0.258810082 H 0.995730856 0.968250644 0.437486765 H 0.187678148 0.189803027 0.433068688 new positions in cart coord (alat unit) C 0.665171919 0.576455480 1.072127484 C 0.892401209 0.702290424 0.214285781 C 0.373095641 1.215669298 1.500940608 C 0.145897635 0.063499908 0.643571590 N 0.896071513 0.747030576 1.072532712 N 0.661514237 0.531796415 0.214821651 N 0.142255411 0.107827168 1.500553031 N 0.376847054 1.171263895 0.642874570 O 0.010808168 0.730753005 0.888641055 O 0.920916920 0.900945436 1.253468215 O 0.508586281 0.547702958 0.030868095 O 0.636529396 0.378352449 0.396120666 O 1.027518662 0.091558800 1.684442608 O 0.117411140 0.261665477 1.319543736 O 0.529823646 1.186999905 0.826899034 O 0.401717282 1.017721461 0.461610444 H 0.605990342 0.546312339 1.271929494 H 0.514642768 0.680523859 0.965626567 H 0.714041207 0.397314493 0.972735180 H 0.951850216 0.732511914 0.414017935 H 0.004448506 0.598088038 0.107610841 H 0.843589515 0.881203472 0.114831094 H 0.432478562 1.185496128 1.301207239 H 0.523445877 0.041302921 1.607499254 H 0.324214930 1.036517092 1.600189854 H 0.086307850 0.093589369 0.443929977 H 1.033898438 1.237807921 0.750448518 H 0.194897813 0.242644046 0.742833333 Ekin = 0.00057188 Ryd T = 13.6 K Etot = -393.60563990 second order charge density extrapolation NEW K-POINTS 0.2407720 0.1955576 0.1457401 0.5000000 0.2407845 0.1955579 -0.1457611 0.5000000 0.2407713 -0.1955570 0.1457405 0.5000000 0.2407838 -0.1955568 -0.1457608 0.5000000 extrapolated charge 96.04847, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2782.50 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.23E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2784.87 secs total energy = -393.60613457 ryd estimated scf accuracy < 0.00009267 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.65E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2787.15 secs total energy = -393.60623547 ryd estimated scf accuracy < 0.00023639 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.65E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2788.80 secs total energy = -393.60624602 ryd estimated scf accuracy < 0.00002521 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.63E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2790.46 secs total energy = -393.60624935 ryd estimated scf accuracy < 0.00000151 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2792.14 secs total energy = -393.60624951 ryd estimated scf accuracy < 0.00000032 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.35E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2793.88 secs total energy = -393.60624947 ryd estimated scf accuracy < 0.00000024 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2795.66 secs total energy = -393.60624948 ryd estimated scf accuracy < 0.00000004 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.87E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2797.76 secs total energy = -393.60624949 ryd estimated scf accuracy < 0.00000001 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.43E-11, avg # of iterations = 3.5 total cpu time spent up to now is 2799.43 secs total energy = -393.60624949 ryd estimated scf accuracy < 4.7E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.93E-12, avg # of iterations = 4.0 total cpu time spent up to now is 2801.16 secs total energy = -393.60624949 ryd estimated scf accuracy < 1.9E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.99E-13, avg # of iterations = 3.8 total cpu time spent up to now is 2803.31 secs total energy = -393.60624949 ryd estimated scf accuracy < 3.6E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.76E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2805.15 secs total energy = -393.60624949 ryd estimated scf accuracy < 2.6E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.72E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2806.83 secs End of self-consistent calculation ! total energy = -393.60624949 ryd estimated scf accuracy < 9.9E-13 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00079451 0.00074594 -0.00029775 atom 2 type 1 force = -0.00024211 -0.00158300 0.00002997 atom 3 type 1 force = -0.00098218 0.00053114 -0.00007250 atom 4 type 1 force = 0.00098369 -0.00107450 0.00051667 atom 5 type 3 force = 0.00054068 -0.00034088 0.00004195 atom 6 type 3 force = -0.00063525 0.00046900 0.00047117 atom 7 type 3 force = -0.00073007 -0.00039984 -0.00040466 atom 8 type 3 force = 0.00074547 0.00029088 0.00021916 atom 9 type 4 force = 0.00010566 0.00021390 -0.00001283 atom 10 type 4 force = 0.00023168 -0.00107676 0.00015100 atom 11 type 4 force = -0.00018517 -0.00023996 -0.00014581 atom 12 type 4 force = -0.00027709 0.00079989 0.00021639 atom 13 type 4 force = -0.00007298 0.00027838 0.00001002 atom 14 type 4 force = -0.00024400 -0.00099967 -0.00002034 atom 15 type 4 force = -0.00043437 -0.00022211 -0.00059848 atom 16 type 4 force = 0.00020766 0.00129832 0.00005130 atom 17 type 2 force = 0.00016345 0.00009748 -0.00021175 atom 18 type 2 force = 0.00039790 0.00020055 0.00028291 atom 19 type 2 force = -0.00010506 0.00099845 0.00035371 atom 20 type 2 force = -0.00032502 -0.00016660 -0.00034773 atom 21 type 2 force = -0.00030850 -0.00016700 0.00032663 atom 22 type 2 force = -0.00016693 0.00007203 -0.00014221 atom 23 type 2 force = -0.00028323 0.00023158 0.00014104 atom 24 type 2 force = 0.00020108 0.00046772 0.00012925 atom 25 type 2 force = 0.00000883 0.00071282 -0.00009004 atom 26 type 2 force = 0.00020144 -0.00013007 -0.00006925 atom 27 type 2 force = 0.00043512 -0.00015527 -0.00029093 atom 28 type 2 force = -0.00002518 -0.00085243 -0.00023691 Total force = 0.004477 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.30 0.00000554 0.00000046 -0.00000011 0.81 0.07 -0.02 0.00000046 0.00001558 -0.00000090 0.07 2.29 -0.13 -0.00000011 -0.00000090 0.00000545 -0.02 -0.13 0.80 Entering Dynamics; it = 85 time = 0.12197 pico-seconds new lattice vectors (alat unit) : 1.038314632 -0.000001866 0.000044599 -0.000002245 1.279019142 -0.000002219 0.000073294 -0.000003031 1.715562223 new unit-cell volume = 2140.7172 (a.u.)^3 new positions in cryst coord C 0.640662122 0.450973636 0.625019243 C 0.859461269 0.549275804 0.124906834 C 0.359217034 0.950954554 0.875039449 C 0.140549040 0.049618724 0.375220083 N 0.862997970 0.584338024 0.625267225 N 0.637080355 0.416001504 0.125234895 N 0.136913834 0.084330829 0.874812059 N 0.362932572 0.916200588 0.374789450 O 0.010375106 0.571617928 0.518079445 O 0.886929854 0.704620163 0.730764759 O 0.489822646 0.428427083 0.017982054 O 0.612970338 0.296101506 0.230952451 O 0.989545406 0.071622549 0.982008289 O 0.112984515 0.204546180 0.769292719 O 0.510239543 0.928503049 0.482063783 O 0.386900576 0.796187812 0.269112256 H 0.583639107 0.427366532 0.741477406 H 0.495654115 0.532331270 0.562964707 H 0.687647745 0.310878848 0.567114840 H 0.916663983 0.572969001 0.241313238 H 0.004255188 0.467840806 0.062751704 H 0.812457129 0.689311509 0.066919857 H 0.416328862 0.927424669 0.758640664 H 0.504090123 0.032330884 0.937170371 H 0.312196529 0.810967784 0.932887150 H 0.083243219 0.073137706 0.258779854 H 0.995773169 0.968243984 0.437468921 H 0.187669286 0.189666278 0.433037226 new positions in cart coord (alat unit) C 0.665253653 0.576800823 1.072286975 C 0.892399133 0.702532285 0.214322558 C 0.373042303 1.216285755 1.501198532 C 0.145961515 0.063461898 0.643719558 N 0.896107937 0.747376012 1.072722023 N 0.661498100 0.532072318 0.214875745 N 0.142223566 0.107857837 1.500800440 N 0.376863613 1.171836276 0.642988775 O 0.010809313 0.731108681 0.888796718 O 0.920964223 0.901218807 1.253710407 O 0.508590376 0.547965471 0.030870227 O 0.636472333 0.378717650 0.396239980 O 1.027531289 0.091601788 1.684740297 O 0.117369400 0.261615937 1.319774112 O 0.529822431 1.187570760 0.827031110 O 0.401742466 1.018337915 0.461694309 H 0.606054411 0.546606639 1.272075709 H 0.514684987 0.680859253 0.965821909 H 0.714035584 0.397616996 0.972950773 H 0.951802027 0.732835878 0.414027485 H 0.004421772 0.598377148 0.107653604 H 0.843589482 0.881640896 0.114839883 H 0.432333870 1.186190827 1.301511774 H 0.523472767 0.041348038 1.607796495 H 0.324224778 1.037239909 1.600438077 H 0.086451455 0.093543586 0.443956491 H 1.033955742 1.238399406 0.750547416 H 0.194891079 0.242585137 0.742910255 Ekin = 0.00056648 Ryd T = 13.5 K Etot = -393.60568301 second order charge density extrapolation NEW K-POINTS 0.2407689 0.1954630 0.1457149 0.5000000 0.2407814 0.1954625 -0.1457348 0.5000000 0.2407682 -0.1954616 0.1457142 0.5000000 0.2407807 -0.1954621 -0.1457355 0.5000000 extrapolated charge 96.06931, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2812.34 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.50E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2814.70 secs total energy = -393.60607062 ryd estimated scf accuracy < 0.00015135 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2817.05 secs total energy = -393.60626318 ryd estimated scf accuracy < 0.00047385 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2818.70 secs total energy = -393.60628240 ryd estimated scf accuracy < 0.00005936 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.18E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2820.10 secs total energy = -393.60628192 ryd estimated scf accuracy < 0.00001105 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2821.97 secs total energy = -393.60628491 ryd estimated scf accuracy < 0.00000020 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.09E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2824.23 secs total energy = -393.60628498 ryd estimated scf accuracy < 0.00000015 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2825.95 secs total energy = -393.60628497 ryd estimated scf accuracy < 0.00000010 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2827.80 secs total energy = -393.60628499 ryd estimated scf accuracy < 0.00000001 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2829.65 secs total energy = -393.60628499 ryd estimated scf accuracy < 2.6E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.72E-12, avg # of iterations = 4.0 total cpu time spent up to now is 2831.38 secs total energy = -393.60628499 ryd estimated scf accuracy < 3.1E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.20E-13, avg # of iterations = 4.0 total cpu time spent up to now is 2833.32 secs total energy = -393.60628499 ryd estimated scf accuracy < 2.3E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.43E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2835.54 secs total energy = -393.60628499 ryd estimated scf accuracy < 1.6E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.67E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2837.24 secs End of self-consistent calculation ! total energy = -393.60628499 ryd estimated scf accuracy < 5.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00049650 0.00069777 -0.00015985 atom 2 type 1 force = -0.00065659 -0.00040119 -0.00051542 atom 3 type 1 force = -0.00051579 0.00160215 0.00034587 atom 4 type 1 force = 0.00063806 -0.00129833 -0.00046658 atom 5 type 3 force = 0.00065520 -0.00049863 -0.00009148 atom 6 type 3 force = -0.00078320 0.00060853 0.00023132 atom 7 type 3 force = -0.00073330 -0.00077542 0.00008434 atom 8 type 3 force = 0.00086097 0.00037856 0.00035360 atom 9 type 4 force = 0.00008951 0.00032000 0.00009696 atom 10 type 4 force = 0.00024426 -0.00101972 0.00012413 atom 11 type 4 force = -0.00002326 -0.00033345 0.00011388 atom 12 type 4 force = -0.00026497 0.00076766 0.00016531 atom 13 type 4 force = -0.00004766 0.00036677 -0.00011273 atom 14 type 4 force = -0.00029050 -0.00072829 -0.00028423 atom 15 type 4 force = -0.00036793 -0.00029835 -0.00059756 atom 16 type 4 force = 0.00020718 0.00125351 0.00005174 atom 17 type 2 force = 0.00016192 0.00015419 -0.00016966 atom 18 type 2 force = 0.00042727 0.00019136 0.00027483 atom 19 type 2 force = 0.00000371 0.00100427 0.00024175 atom 20 type 2 force = -0.00024200 -0.00021645 -0.00016248 atom 21 type 2 force = -0.00017000 -0.00027448 0.00023113 atom 22 type 2 force = 0.00005314 -0.00097329 0.00033911 atom 23 type 2 force = -0.00004894 0.00007963 -0.00034044 atom 24 type 2 force = -0.00023524 0.00018183 -0.00021505 atom 25 type 2 force = -0.00020385 0.00009354 0.00022067 atom 26 type 2 force = 0.00025105 -0.00018859 0.00052100 atom 27 type 2 force = 0.00035073 -0.00018878 -0.00028367 atom 28 type 2 force = 0.00014372 -0.00050481 0.00000350 Total force = 0.004459 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.30 0.00000578 0.00000058 -0.00000079 0.85 0.08 -0.12 0.00000058 0.00001556 -0.00000063 0.08 2.29 -0.09 -0.00000079 -0.00000063 0.00000508 -0.12 -0.09 0.75 Entering Dynamics; it = 86 time = 0.12342 pico-seconds new lattice vectors (alat unit) : 1.038334664 -0.000001322 0.000043887 -0.000001591 1.279655388 -0.000006081 0.000072124 -0.000008306 1.715869538 new unit-cell volume = 2142.2071 (a.u.)^3 new positions in cryst coord C 0.640722031 0.451041611 0.625007694 C 0.859420362 0.549257683 0.124887218 C 0.359201175 0.950997223 0.875046489 C 0.140583099 0.049561802 0.375203945 N 0.863024257 0.584321786 0.625264920 N 0.637049943 0.416020627 0.125240114 N 0.136886276 0.084306900 0.874814340 N 0.362949165 0.916206533 0.374793632 O 0.010376309 0.571621547 0.518080311 O 0.886969388 0.704489551 0.730776764 O 0.489822478 0.428423159 0.017983195 O 0.612905216 0.296249112 0.230976643 O 0.989544805 0.071626530 0.982007317 O 0.112925293 0.204430410 0.769257488 O 0.510230735 0.928497158 0.482055068 O 0.386921663 0.796289768 0.269115435 H 0.583708585 0.427420880 0.741433818 H 0.495728725 0.532358092 0.562993474 H 0.687650263 0.311048139 0.567144138 H 0.916585221 0.572910298 0.241282542 H 0.004229526 0.467802867 0.062773707 H 0.812464220 0.689244952 0.066938278 H 0.416330270 0.927425752 0.758626051 H 0.504067620 0.032336857 0.937158447 H 0.312151371 0.810974862 0.932917536 H 0.083281356 0.073114280 0.258832517 H 0.995842519 0.968212674 0.437434400 H 0.187730853 0.189503678 0.433040483 new positions in cart coord (alat unit) C 0.665328255 0.577171789 1.072457039 C 0.892374086 0.702858380 0.214324551 C 0.373032630 1.216940976 1.501475595 C 0.145999287 0.063418724 0.643806888 N 0.896152169 0.747724187 1.072907351 N 0.661479410 0.532361155 0.214921125 N 0.142196726 0.107876332 1.501072772 N 0.376888273 1.172425033 0.643107334 O 0.010810538 0.731474275 0.888955204 O 0.921022647 0.901496607 1.253952230 O 0.508600274 0.548233207 0.030875709 O 0.636416919 0.379094043 0.396350883 O 1.027549385 0.091647810 1.685039434 O 0.117309403 0.261593937 1.319949203 O 0.529823549 1.188151713 0.827160353 O 0.401772318 1.018973745 0.461779115 H 0.606137653 0.546944502 1.272226720 H 0.514772077 0.681229569 0.966041870 H 0.714051514 0.398028807 0.973173638 H 0.951738698 0.733124534 0.414046106 H 0.004395446 0.598625932 0.107708833 H 0.843613494 0.881994387 0.114888817 H 0.432343391 1.186778508 1.301715962 H 0.523458423 0.041371582 1.608063556 H 0.324183584 1.037760190 1.600773549 H 0.086492471 0.093558823 0.444126041 H 1.034047816 1.238973615 0.750618178 H 0.194958383 0.242495557 0.743048060 Ekin = 0.00057188 Ryd T = 13.4 K Etot = -393.60571312 second order charge density extrapolation NEW K-POINTS 0.2407642 0.1953661 0.1456895 0.5000000 0.2407766 0.1953647 -0.1457079 0.5000000 0.2407638 -0.1953641 0.1456877 0.5000000 0.2407761 -0.1953655 -0.1457098 0.5000000 extrapolated charge 96.06777, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2842.67 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2845.03 secs total energy = -393.60611633 ryd estimated scf accuracy < 0.00014377 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2847.38 secs total energy = -393.60630045 ryd estimated scf accuracy < 0.00044919 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2849.03 secs total energy = -393.60632294 ryd estimated scf accuracy < 0.00005654 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.89E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2850.31 secs total energy = -393.60631571 ryd estimated scf accuracy < 0.00001980 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2852.16 secs total energy = -393.60632074 ryd estimated scf accuracy < 0.00000030 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2854.14 secs total energy = -393.60632080 ryd estimated scf accuracy < 0.00000010 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.97E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2856.02 secs total energy = -393.60632081 ryd estimated scf accuracy < 0.00000005 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.33E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2858.17 secs total energy = -393.60632082 ryd estimated scf accuracy < 0.00000005 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.31E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2859.80 secs total energy = -393.60632081 ryd estimated scf accuracy < 0.00000003 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.95E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2861.32 secs total energy = -393.60632082 ryd estimated scf accuracy < 2.7E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.77E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2863.25 secs total energy = -393.60632082 ryd estimated scf accuracy < 4.3E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.45E-13, avg # of iterations = 2.0 total cpu time spent up to now is 2864.74 secs total energy = -393.60632082 ryd estimated scf accuracy < 9.6E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2866.52 secs total energy = -393.60632082 ryd estimated scf accuracy < 3.0E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.10E-14, avg # of iterations = 3.2 total cpu time spent up to now is 2868.32 secs End of self-consistent calculation ! total energy = -393.60632082 ryd estimated scf accuracy < 5.6E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00038710 0.00090130 0.00012049 atom 2 type 1 force = -0.00050712 -0.00069798 -0.00035759 atom 3 type 1 force = -0.00065942 0.00072509 0.00023511 atom 4 type 1 force = 0.00081725 -0.00132356 0.00002632 atom 5 type 3 force = 0.00075891 -0.00054143 -0.00011339 atom 6 type 3 force = -0.00086129 0.00085172 0.00007116 atom 7 type 3 force = -0.00078834 -0.00055660 -0.00030440 atom 8 type 3 force = 0.00082293 0.00045908 0.00020723 atom 9 type 4 force = 0.00008927 0.00039432 0.00015490 atom 10 type 4 force = 0.00026182 -0.00097270 0.00008600 atom 11 type 4 force = 0.00000434 -0.00043194 0.00022493 atom 12 type 4 force = -0.00019292 0.00075054 0.00010183 atom 13 type 4 force = 0.00001905 0.00044149 -0.00024664 atom 14 type 4 force = -0.00019197 -0.00111602 0.00023562 atom 15 type 4 force = -0.00032613 -0.00033115 -0.00054621 atom 16 type 4 force = 0.00024594 0.00115089 0.00002046 atom 17 type 2 force = 0.00011856 0.00016641 -0.00005200 atom 18 type 2 force = 0.00025537 0.00028976 0.00015138 atom 19 type 2 force = 0.00014608 0.00061583 -0.00003392 atom 20 type 2 force = -0.00019735 -0.00017998 -0.00015265 atom 21 type 2 force = -0.00027055 -0.00013648 0.00026757 atom 22 type 2 force = -0.00001130 -0.00098116 0.00025076 atom 23 type 2 force = -0.00021741 0.00019323 0.00017861 atom 24 type 2 force = -0.00020167 0.00018492 -0.00018894 atom 25 type 2 force = 0.00001380 0.00095288 -0.00021726 atom 26 type 2 force = 0.00015694 -0.00015795 0.00006634 atom 27 type 2 force = 0.00021381 -0.00021947 -0.00021779 atom 28 type 2 force = 0.00011429 -0.00043104 0.00003209 Total force = 0.004316 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.24 0.00000604 0.00000046 -0.00000038 0.89 0.07 -0.06 0.00000046 0.00001484 0.00000026 0.07 2.18 0.04 -0.00000038 0.00000026 0.00000433 -0.06 0.04 0.64 Entering Dynamics; it = 87 time = 0.12487 pico-seconds new lattice vectors (alat unit) : 1.038361625 -0.000000343 0.000042876 -0.000000413 1.280305506 -0.000004916 0.000070463 -0.000006714 1.716179859 new unit-cell volume = 2143.7387 (a.u.)^3 new positions in cryst coord C 0.640763480 0.451119544 0.625015824 C 0.859388573 0.549221761 0.124873749 C 0.359161741 0.951030935 0.875054847 C 0.140630545 0.049500167 0.375205309 N 0.863056443 0.584303288 0.625262009 N 0.637016573 0.416047446 0.125241657 N 0.136852274 0.084287820 0.874806131 N 0.362971173 0.916216564 0.374796884 O 0.010377828 0.571627042 0.518081942 O 0.887015306 0.704354956 0.730785728 O 0.489822577 0.428417346 0.017985493 O 0.612853904 0.296405089 0.230992699 O 0.989545173 0.071632230 0.982004881 O 0.112901493 0.204319521 0.769275849 O 0.510220430 0.928488640 0.482044629 O 0.386950281 0.796396264 0.269116843 H 0.583781589 0.427504599 0.741415501 H 0.495804603 0.532431667 0.563020447 H 0.687714269 0.311253321 0.567132741 H 0.916490515 0.572840484 0.241238026 H 0.004164160 0.467778688 0.062812189 H 0.812461121 0.689099758 0.066965095 H 0.416317092 0.927434795 0.758636307 H 0.504030846 0.032364638 0.937137558 H 0.312155938 0.811045978 0.932903081 H 0.083344750 0.073061791 0.258844604 H 0.995915930 0.968149438 0.437388482 H 0.187795471 0.189306465 0.433051806 new positions in cart coord (alat unit) C 0.665388063 0.577566419 1.072664825 C 0.892364688 0.703170511 0.214339960 C 0.373001036 1.217604144 1.501762229 C 0.146051779 0.063372769 0.643925580 N 0.896208507 0.748082222 1.073096199 N 0.661462217 0.532666776 0.214962478 N 0.142163756 0.107908239 1.501330116 N 0.376921368 1.173034470 0.643229923 O 0.010812208 0.731853768 0.889119429 O 0.921093857 0.901784318 1.254194318 O 0.508614058 0.548504798 0.030885237 O 0.636380130 0.379487307 0.396449837 O 1.027574900 0.091704206 1.685339075 O 0.117286699 0.261586204 1.320219555 O 0.529826898 1.188745706 0.827292596 O 0.401812957 1.019628582 0.461865582 H 0.606228465 0.547331314 1.272425280 H 0.514863926 0.681671244 0.966262993 H 0.714135939 0.398495297 0.973329744 H 0.951665342 0.733408891 0.414044322 H 0.004328137 0.598899206 0.107794894 H 0.843632884 0.882257486 0.114955595 H 0.432340765 1.187394638 1.301969642 H 0.523432309 0.041430159 1.608318055 H 0.324196147 1.038380261 1.601038876 H 0.086560199 0.093539646 0.444227110 H 1.034151304 1.239523778 0.750675246 H 0.195030047 0.242367137 0.743201909 Ekin = 0.00058852 Ryd T = 13.2 K Etot = -393.60573229 second order charge density extrapolation NEW K-POINTS 0.2407580 0.1952665 0.1456633 0.5000000 0.2407700 0.1952654 -0.1456815 0.5000000 0.2407578 -0.1952653 0.1456617 0.5000000 0.2407699 -0.1952664 -0.1456830 0.5000000 extrapolated charge 96.06963, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2873.86 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2876.24 secs total energy = -393.60615013 ryd estimated scf accuracy < 0.00013927 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2878.60 secs total energy = -393.60634043 ryd estimated scf accuracy < 0.00046176 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2880.25 secs total energy = -393.60636689 ryd estimated scf accuracy < 0.00006200 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.46E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2881.47 secs total energy = -393.60635581 ryd estimated scf accuracy < 0.00003360 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.50E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2883.00 secs total energy = -393.60635754 ryd estimated scf accuracy < 0.00000406 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.23E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2884.95 secs total energy = -393.60635849 ryd estimated scf accuracy < 0.00000006 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.20E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2887.19 secs total energy = -393.60635853 ryd estimated scf accuracy < 0.00000006 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.86E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2888.98 secs total energy = -393.60635852 ryd estimated scf accuracy < 0.00000011 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.86E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2890.51 secs total energy = -393.60635851 ryd estimated scf accuracy < 0.00000003 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.57E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2892.16 secs total energy = -393.60635852 ryd estimated scf accuracy < 5.7E-10 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.93E-13, avg # of iterations = 3.8 total cpu time spent up to now is 2894.32 secs total energy = -393.60635852 ryd estimated scf accuracy < 2.9E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.05E-13, avg # of iterations = 1.0 total cpu time spent up to now is 2895.54 secs total energy = -393.60635852 ryd estimated scf accuracy < 1.8E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.92E-13, avg # of iterations = 2.0 total cpu time spent up to now is 2896.89 secs total energy = -393.60635852 ryd estimated scf accuracy < 5.6E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.87E-14, avg # of iterations = 2.0 total cpu time spent up to now is 2898.53 secs End of self-consistent calculation ! total energy = -393.60635852 ryd estimated scf accuracy < 3.3E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00040615 0.00104401 0.00001677 atom 2 type 1 force = -0.00065099 -0.00109219 -0.00014642 atom 3 type 1 force = -0.00050052 0.00063420 -0.00003889 atom 4 type 1 force = 0.00076925 -0.00153673 -0.00024957 atom 5 type 3 force = 0.00079004 -0.00053341 -0.00005609 atom 6 type 3 force = -0.00083913 0.00102385 -0.00004053 atom 7 type 3 force = -0.00072317 -0.00089384 0.00008958 atom 8 type 3 force = 0.00079626 0.00046057 0.00005847 atom 9 type 4 force = 0.00009358 0.00043221 0.00017666 atom 10 type 4 force = 0.00030719 -0.00087579 0.00009854 atom 11 type 4 force = -0.00001388 -0.00048327 0.00025557 atom 12 type 4 force = -0.00019060 0.00064346 0.00014684 atom 13 type 4 force = 0.00002878 0.00046491 -0.00031892 atom 14 type 4 force = -0.00023816 -0.00086927 -0.00006608 atom 15 type 4 force = -0.00020635 -0.00035552 -0.00043611 atom 16 type 4 force = 0.00026501 0.00108087 0.00000825 atom 17 type 2 force = 0.00007226 0.00012041 0.00003573 atom 18 type 2 force = 0.00018012 0.00027691 0.00013946 atom 19 type 2 force = 0.00011775 0.00039423 -0.00010193 atom 20 type 2 force = -0.00008047 -0.00011067 0.00008866 atom 21 type 2 force = -0.00008300 -0.00021496 0.00012144 atom 22 type 2 force = -0.00012359 -0.00059418 -0.00001017 atom 23 type 2 force = -0.00031378 0.00027684 0.00044101 atom 24 type 2 force = -0.00024910 0.00012135 -0.00020500 atom 25 type 2 force = -0.00000960 0.00109473 -0.00021173 atom 26 type 2 force = 0.00018507 -0.00014241 0.00016814 atom 27 type 2 force = 0.00008053 -0.00023494 -0.00013750 atom 28 type 2 force = 0.00013034 -0.00013138 0.00017382 Total force = 0.004332 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.33 0.00000663 0.00000045 -0.00000017 0.97 0.07 -0.02 0.00000045 0.00001579 0.00000018 0.07 2.32 0.03 -0.00000017 0.00000018 0.00000471 -0.02 0.03 0.69 Entering Dynamics; it = 88 time = 0.12632 pico-seconds new lattice vectors (alat unit) : 1.038396195 0.000001057 0.000041735 0.000001272 1.280970396 -0.000004787 0.000068587 -0.000006538 1.716493447 new unit-cell volume = 2145.3154 (a.u.)^3 new positions in cryst coord C 0.640805083 0.451205391 0.625016739 C 0.859354523 0.549175506 0.124869344 C 0.359122747 0.951070797 0.875052750 C 0.140675728 0.049427090 0.375196193 N 0.863094807 0.584282444 0.625260409 N 0.636981236 0.416082428 0.125240543 N 0.136823315 0.084258512 0.874808602 N 0.362998775 0.916229472 0.374798001 O 0.010379859 0.571634642 0.518084268 O 0.887075552 0.704220204 0.730797328 O 0.489822270 0.428409169 0.017988728 O 0.612794785 0.296558963 0.231020044 O 0.989545768 0.071639884 0.982000922 O 0.112863419 0.204210075 0.769269093 O 0.510211549 0.928476102 0.482033207 O 0.386984523 0.796507162 0.269117470 H 0.583845612 0.427590740 0.741435805 H 0.495884380 0.532532090 0.563058228 H 0.687798022 0.311477461 0.567087998 H 0.916452846 0.572797645 0.241266835 H 0.004134893 0.467709962 0.062839295 H 0.812410476 0.688915086 0.066960085 H 0.416275137 0.927464768 0.758673205 H 0.503963560 0.032389999 0.937104302 H 0.312153875 0.811203599 0.932880643 H 0.083416673 0.073017621 0.258884868 H 0.995956589 0.968048328 0.437345125 H 0.187896521 0.189229650 0.433134493 new positions in cart coord (alat unit) C 0.665453002 0.577977339 1.072861721 C 0.892359730 0.703477658 0.214370648 C 0.372972921 1.218288194 1.502032746 C 0.146102937 0.063312335 0.644027442 N 0.896277992 0.748445338 1.073288619 N 0.661448011 0.532989127 0.214999164 N 0.142136917 0.107927085 1.501608539 N 0.376963419 1.173660763 0.643349077 O 0.010814668 0.732243678 0.889285947 O 0.921186897 0.902081394 1.254442475 O 0.508631360 0.548779863 0.030895925 O 0.636339995 0.379882390 0.396568546 O 1.027608003 0.091763196 1.685639103 O 0.117249967 0.261582150 1.320449089 O 0.529835973 1.189347789 0.827423690 O 0.401862727 1.020300745 0.461950712 H 0.606314459 0.547726849 1.272692020 H 0.514963749 0.682154686 0.966503904 H 0.714246140 0.398990426 0.973430047 H 0.951658424 0.733736217 0.414168448 H 0.004298562 0.599122208 0.107861171 H 0.843609416 0.882480252 0.114967155 H 0.432311734 1.188050392 1.302270519 H 0.523378157 0.041485035 1.608554270 H 0.324204411 1.039122026 1.601292656 H 0.086637405 0.093531807 0.444377311 H 1.034228760 1.240039443 0.750736973 H 0.195140980 0.242394947 0.743479455 Ekin = 0.00061420 Ryd T = 13.1 K Etot = -393.60574431 second order charge density extrapolation NEW K-POINTS 0.2407498 0.1951648 0.1456369 0.5000000 0.2407615 0.1951638 -0.1456546 0.5000000 0.2407502 -0.1951642 0.1456354 0.5000000 0.2407619 -0.1951653 -0.1456561 0.5000000 extrapolated charge 96.07171, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2903.95 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2906.36 secs total energy = -393.60616731 ryd estimated scf accuracy < 0.00016108 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2908.74 secs total energy = -393.60637522 ryd estimated scf accuracy < 0.00049786 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2910.45 secs total energy = -393.60640031 ryd estimated scf accuracy < 0.00006322 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.59E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2911.67 secs total energy = -393.60639325 ryd estimated scf accuracy < 0.00002322 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2913.52 secs total energy = -393.60639744 ryd estimated scf accuracy < 0.00000124 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2914.90 secs total energy = -393.60639722 ryd estimated scf accuracy < 0.00000087 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.07E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2916.32 secs total energy = -393.60639714 ryd estimated scf accuracy < 0.00000023 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2918.31 secs total energy = -393.60639723 ryd estimated scf accuracy < 0.00000007 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.23E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2919.76 secs total energy = -393.60639722 ryd estimated scf accuracy < 0.00000004 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.38E-11, avg # of iterations = 2.5 total cpu time spent up to now is 2921.32 secs total energy = -393.60639722 ryd estimated scf accuracy < 5.5E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.72E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2922.94 secs total energy = -393.60639722 ryd estimated scf accuracy < 2.0E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.09E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2924.56 secs total energy = -393.60639722 ryd estimated scf accuracy < 5.6E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.82E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2926.11 secs total energy = -393.60639722 ryd estimated scf accuracy < 1.5E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.56E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2927.84 secs total energy = -393.60639722 ryd estimated scf accuracy < 1.7E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.76E-14, avg # of iterations = 4.0 total cpu time spent up to now is 2929.90 secs End of self-consistent calculation ! total energy = -393.60639722 ryd estimated scf accuracy < 5.2E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00036546 0.00105585 0.00037226 atom 2 type 1 force = -0.00033287 -0.00147807 0.00046135 atom 3 type 1 force = -0.00049629 0.00097283 -0.00011800 atom 4 type 1 force = 0.00094727 -0.00074834 0.00072772 atom 5 type 3 force = 0.00080480 -0.00044384 0.00005255 atom 6 type 3 force = -0.00082227 0.00091295 0.00020089 atom 7 type 3 force = -0.00077301 -0.00075063 -0.00013580 atom 8 type 3 force = 0.00075327 0.00048111 -0.00006431 atom 9 type 4 force = 0.00012541 0.00045895 0.00017775 atom 10 type 4 force = 0.00032506 -0.00082835 0.00007272 atom 11 type 4 force = -0.00002493 -0.00050728 0.00026545 atom 12 type 4 force = -0.00016419 0.00072061 -0.00004848 atom 13 type 4 force = 0.00004780 0.00047233 -0.00035063 atom 14 type 4 force = -0.00019377 -0.00103151 0.00015063 atom 15 type 4 force = -0.00009345 -0.00036769 -0.00032216 atom 16 type 4 force = 0.00028369 0.00098448 -0.00005318 atom 17 type 2 force = 0.00016883 0.00010848 -0.00038411 atom 18 type 2 force = 0.00008180 0.00027297 0.00010767 atom 19 type 2 force = 0.00002962 0.00024215 -0.00009041 atom 20 type 2 force = -0.00023769 -0.00016591 -0.00049376 atom 21 type 2 force = -0.00019260 -0.00007593 0.00021103 atom 22 type 2 force = -0.00014307 -0.00024064 -0.00018338 atom 23 type 2 force = -0.00028368 0.00028060 0.00026757 atom 24 type 2 force = -0.00014579 0.00015261 -0.00014051 atom 25 type 2 force = -0.00012309 0.00073472 0.00001779 atom 26 type 2 force = 0.00012094 -0.00006613 -0.00011655 atom 27 type 2 force = 0.00018886 -0.00007035 -0.00020601 atom 28 type 2 force = -0.00021612 -0.00107596 -0.00037810 Total force = 0.004400 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.28 0.00000682 0.00000035 -0.00000006 1.00 0.05 -0.01 0.00000035 0.00001561 -0.00000028 0.05 2.30 -0.04 -0.00000006 -0.00000028 0.00000365 -0.01 -0.04 0.54 Entering Dynamics; it = 89 time = 0.12778 pico-seconds new lattice vectors (alat unit) : 1.038438601 0.000002782 0.000040544 0.000003347 1.281649901 -0.000004865 0.000066629 -0.000006645 1.716809568 new unit-cell volume = 2146.9363 (a.u.)^3 new positions in cryst coord C 0.640841849 0.451290572 0.625039740 C 0.859340104 0.549121884 0.124882308 C 0.359090975 0.951121344 0.875048119 C 0.140730637 0.049393499 0.375222430 N 0.863140519 0.584262280 0.625262295 N 0.636939270 0.416119838 0.125246923 N 0.136785684 0.084229292 0.874804443 N 0.363030581 0.916245899 0.374796267 O 0.010383200 0.571644443 0.518087102 O 0.887144145 0.704083292 0.730806462 O 0.489821610 0.428398494 0.017992906 O 0.612748930 0.296715375 0.231011228 O 0.989547008 0.071649635 0.981995489 O 0.112836865 0.204097506 0.769281824 O 0.510206303 0.928459108 0.482022126 O 0.387026013 0.796621077 0.269112717 H 0.583869251 0.427601962 0.741401311 H 0.495932522 0.532665911 0.563097448 H 0.687833360 0.311716456 0.567020303 H 0.916435553 0.572788596 0.241242607 H 0.004068263 0.467691317 0.062883130 H 0.812313993 0.688789976 0.066883827 H 0.416199745 0.927525541 0.758714772 H 0.503899804 0.032445785 0.937066840 H 0.312107627 0.811413082 0.932886793 H 0.083442741 0.073006712 0.258866263 H 0.996046476 0.968024393 0.437286368 H 0.187868953 0.189128669 0.433105814 new positions in cart coord (alat unit) C 0.665518070 0.578394147 1.073097992 C 0.892382095 0.703783569 0.214431311 C 0.372955417 1.218999761 1.502300915 C 0.146165292 0.063303071 0.644190923 N 0.896362049 0.748817940 1.073488443 N 0.661432062 0.533320889 0.215048916 N 0.142102104 0.107947031 1.501877773 N 0.377013008 1.174304986 0.643464078 O 0.010818749 0.732644630 0.889454534 O 0.921295775 0.902385894 1.254688069 O 0.508652300 0.549058130 0.030908168 O 0.636318527 0.380285400 0.396625687 O 1.027649481 0.091825975 1.685939023 O 0.117226096 0.261576751 1.320713978 O 0.529853145 1.189957741 0.827556366 O 0.401923348 1.020988614 0.462027103 H 0.606363199 0.548032710 1.272866456 H 0.515034776 0.682688851 0.966748601 H 0.714311536 0.399509510 0.973492252 H 0.951680045 0.734115394 0.414201984 H 0.004230397 0.599416124 0.107956249 H 0.843544968 0.882789421 0.114856378 H 0.432251539 1.188759134 1.302581142 H 0.523331552 0.041579313 1.608785589 H 0.324169481 1.039942167 1.601597678 H 0.086667656 0.093567558 0.444427105 H 1.034365486 1.240668233 0.750773094 H 0.195119863 0.242394384 0.743566902 Ekin = 0.00064655 Ryd T = 13.0 K Etot = -393.60575068 second order charge density extrapolation NEW K-POINTS 0.2407399 0.1950610 0.1456104 0.5000000 0.2407512 0.1950599 -0.1456275 0.5000000 0.2407409 -0.1950611 0.1456088 0.5000000 0.2407523 -0.1950623 -0.1456290 0.5000000 extrapolated charge 96.07364, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2935.32 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.66E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2937.69 secs total energy = -393.60619776 ryd estimated scf accuracy < 0.00016461 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2940.04 secs total energy = -393.60641366 ryd estimated scf accuracy < 0.00052208 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2941.69 secs total energy = -393.60643982 ryd estimated scf accuracy < 0.00006733 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.01E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2942.92 secs total energy = -393.60643106 ryd estimated scf accuracy < 0.00002569 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.68E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2944.77 secs total energy = -393.60643600 ryd estimated scf accuracy < 0.00000087 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.02E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2946.50 secs total energy = -393.60643608 ryd estimated scf accuracy < 0.00000016 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2948.36 secs total energy = -393.60643609 ryd estimated scf accuracy < 0.00000006 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.36E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2950.24 secs total energy = -393.60643611 ryd estimated scf accuracy < 0.00000005 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.53E-11, avg # of iterations = 3.8 total cpu time spent up to now is 2951.85 secs total energy = -393.60643610 ryd estimated scf accuracy < 0.00000003 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.05E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2953.33 secs total energy = -393.60643610 ryd estimated scf accuracy < 5.1E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.30E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2954.83 secs total energy = -393.60643610 ryd estimated scf accuracy < 1.1E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.11E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2956.21 secs total energy = -393.60643610 ryd estimated scf accuracy < 4.1E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.23E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2957.87 secs total energy = -393.60643610 ryd estimated scf accuracy < 1.4E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.46E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2959.68 secs End of self-consistent calculation ! total energy = -393.60643610 ryd estimated scf accuracy < 6.5E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00024148 0.00123425 -0.00028013 atom 2 type 1 force = -0.00084087 -0.00077325 -0.00001499 atom 3 type 1 force = -0.00060476 0.00142134 0.00002117 atom 4 type 1 force = 0.00080542 -0.00076582 -0.00056617 atom 5 type 3 force = 0.00075186 -0.00046604 0.00018669 atom 6 type 3 force = -0.00064957 0.00111589 -0.00004214 atom 7 type 3 force = -0.00068815 -0.00076474 -0.00002505 atom 8 type 3 force = 0.00073430 0.00058881 -0.00011663 atom 9 type 4 force = 0.00011611 0.00045915 0.00018007 atom 10 type 4 force = 0.00034783 -0.00070721 0.00012968 atom 11 type 4 force = -0.00001673 -0.00045829 0.00025539 atom 12 type 4 force = -0.00022892 0.00037346 0.00034552 atom 13 type 4 force = 0.00002364 0.00044644 -0.00035664 atom 14 type 4 force = -0.00023890 -0.00091476 0.00000256 atom 15 type 4 force = 0.00001322 -0.00038047 -0.00023905 atom 16 type 4 force = 0.00021724 0.00099901 -0.00001284 atom 17 type 2 force = 0.00016630 0.00009826 -0.00014070 atom 18 type 2 force = 0.00025038 0.00009961 0.00028178 atom 19 type 2 force = -0.00003633 0.00015156 -0.00005427 atom 20 type 2 force = -0.00025790 -0.00012910 -0.00040138 atom 21 type 2 force = 0.00002595 -0.00021839 0.00006595 atom 22 type 2 force = 0.00011285 -0.00075397 0.00020580 atom 23 type 2 force = -0.00017579 0.00019431 -0.00004928 atom 24 type 2 force = -0.00008548 0.00015045 -0.00010981 atom 25 type 2 force = -0.00016419 0.00029962 0.00021676 atom 26 type 2 force = 0.00035532 -0.00020395 0.00061970 atom 27 type 2 force = -0.00010707 -0.00021428 0.00004501 atom 28 type 2 force = -0.00006724 -0.00088189 -0.00014698 Total force = 0.004260 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.34 0.00000704 0.00000096 -0.00000059 1.04 0.14 -0.09 0.00000096 0.00001619 -0.00000019 0.14 2.38 -0.03 -0.00000059 -0.00000019 0.00000401 -0.09 -0.03 0.59 Entering Dynamics; it = 90 time = 0.12923 pico-seconds new lattice vectors (alat unit) : 1.038489107 0.000005418 0.000038889 0.000006519 1.282344562 -0.000005007 0.000063910 -0.000006839 1.717128476 new unit-cell volume = 2148.6035 (a.u.)^3 new positions in cryst coord C 0.640862298 0.451375295 0.625024625 C 0.859291927 0.549087687 0.124881373 C 0.359058748 0.951182569 0.875048924 C 0.140763048 0.049368531 0.375207453 N 0.863188585 0.584238279 0.625269615 N 0.636904385 0.416168566 0.125245357 N 0.136745972 0.084193687 0.874803657 N 0.363064745 0.916268093 0.374792948 O 0.010386977 0.571656516 0.518090650 O 0.887227985 0.703950862 0.730825312 O 0.489821039 0.428385739 0.017998243 O 0.612691118 0.296784570 0.231064444 O 0.989547752 0.071661311 0.981988484 O 0.112798826 0.203982719 0.769281854 O 0.510207310 0.928438500 0.482012462 O 0.387059023 0.796741607 0.269111601 H 0.583925694 0.427628828 0.741374821 H 0.496034127 0.532694919 0.563166406 H 0.687761189 0.311949993 0.566957005 H 0.916386555 0.572769356 0.241197707 H 0.004078043 0.467646870 0.062891292 H 0.812341944 0.688654672 0.066913949 H 0.416123264 0.927594148 0.758698355 H 0.503846073 0.032523371 0.937024707 H 0.312002155 0.811560805 0.932972412 H 0.083470311 0.072993853 0.258898536 H 0.996036563 0.968014162 0.437290129 H 0.187854633 0.188953896 0.433085991 new positions in cart coord (alat unit) C 0.665571403 0.578817853 1.073270244 C 0.892376866 0.704123411 0.214468029 C 0.372940724 1.219739756 1.502580627 C 0.146205193 0.063305663 0.644284628 N 0.896455713 0.749195181 1.073698905 N 0.661428983 0.533674092 0.215085054 N 0.142065660 0.107960074 1.502155167 N 0.377068709 1.174970811 0.643577176 O 0.010823600 0.733057138 0.889625751 O 0.921427893 0.902707369 1.254951934 O 0.508677756 0.549340654 0.030922199 O 0.636289754 0.380581819 0.396789678 O 1.027697787 0.091893138 1.686238513 O 0.117190846 0.261571481 1.320959143 O 0.529881592 1.190577529 0.827692517 O 0.401978972 1.021697523 0.462110257 H 0.606450641 0.548365596 1.273056384 H 0.515165502 0.683097269 0.967045697 H 0.714270770 0.400027226 0.973563202 H 0.951676604 0.734490984 0.414200220 H 0.004242071 0.599684013 0.107990245 H 0.843617025 0.883096518 0.114927990 H 0.432194012 1.189492377 1.302794088 H 0.523298755 0.041702490 1.609011239 H 0.324075756 1.040695895 1.602041565 H 0.086700031 0.093601953 0.444564929 H 1.034407378 1.241330103 0.750917221 H 0.195113900 0.242302057 0.743670647 Ekin = 0.00066985 Ryd T = 12.9 K Etot = -393.60576625 second order charge density extrapolation NEW K-POINTS 0.2407279 0.1949547 0.1455837 0.5000000 0.2407388 0.1949536 -0.1456001 0.5000000 0.2407299 -0.1949561 0.1455822 0.5000000 0.2407408 -0.1949572 -0.1456016 0.5000000 extrapolated charge 96.07557, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2965.12 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.89E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2967.49 secs total energy = -393.60621532 ryd estimated scf accuracy < 0.00018409 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.92E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2969.83 secs total energy = -393.60644677 ryd estimated scf accuracy < 0.00056575 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.92E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2971.48 secs total energy = -393.60647779 ryd estimated scf accuracy < 0.00006963 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.25E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2972.70 secs total energy = -393.60646773 ryd estimated scf accuracy < 0.00002742 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2974.53 secs total energy = -393.60647357 ryd estimated scf accuracy < 0.00000064 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.67E-10, avg # of iterations = 2.2 total cpu time spent up to now is 2976.33 secs total energy = -393.60647368 ryd estimated scf accuracy < 0.00000011 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 3.2 total cpu time spent up to now is 2978.27 secs total energy = -393.60647367 ryd estimated scf accuracy < 0.00000010 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2980.11 secs total energy = -393.60647369 ryd estimated scf accuracy < 0.00000004 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.09E-11, avg # of iterations = 4.0 total cpu time spent up to now is 2981.82 secs total energy = -393.60647369 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.04E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2983.30 secs total energy = -393.60647369 ryd estimated scf accuracy < 9.6E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.97E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2985.02 secs total energy = -393.60647369 ryd estimated scf accuracy < 6.0E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.21E-13, avg # of iterations = 2.2 total cpu time spent up to now is 2986.52 secs total energy = -393.60647369 ryd estimated scf accuracy < 1.5E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.58E-13, avg # of iterations = 2.0 total cpu time spent up to now is 2988.09 secs total energy = -393.60647369 ryd estimated scf accuracy < 2.5E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.66E-14, avg # of iterations = 3.0 total cpu time spent up to now is 2989.93 secs End of self-consistent calculation ! total energy = -393.60647369 ryd estimated scf accuracy < 2.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00064949 0.00111558 0.00036916 atom 2 type 1 force = -0.00040825 -0.00140786 -0.00017353 atom 3 type 1 force = -0.00076475 0.00099753 0.00002488 atom 4 type 1 force = 0.00043553 -0.00155580 -0.00024270 atom 5 type 3 force = 0.00074745 -0.00039756 0.00016352 atom 6 type 3 force = -0.00086043 0.00016026 0.00097053 atom 7 type 3 force = -0.00062964 -0.00055529 -0.00015601 atom 8 type 3 force = 0.00058843 0.00070493 -0.00014695 atom 9 type 4 force = 0.00009079 0.00046057 0.00026233 atom 10 type 4 force = 0.00026945 -0.00078898 0.00004293 atom 11 type 4 force = 0.00006844 -0.00046764 0.00041381 atom 12 type 4 force = 0.00001227 0.00142377 -0.00087974 atom 13 type 4 force = -0.00003254 0.00041256 -0.00033069 atom 14 type 4 force = -0.00023808 -0.00098339 0.00007216 atom 15 type 4 force = 0.00000627 -0.00034981 -0.00022555 atom 16 type 4 force = 0.00021561 0.00093265 -0.00005988 atom 17 type 2 force = 0.00020686 0.00010371 -0.00026825 atom 18 type 2 force = -0.00031652 0.00055257 -0.00008945 atom 19 type 2 force = 0.00010461 -0.00018089 -0.00017869 atom 20 type 2 force = -0.00020617 -0.00015026 -0.00018392 atom 21 type 2 force = -0.00035583 0.00003938 0.00031743 atom 22 type 2 force = -0.00003658 -0.00043568 -0.00004943 atom 23 type 2 force = -0.00025030 0.00013489 0.00031071 atom 24 type 2 force = -0.00005773 0.00011099 -0.00010159 atom 25 type 2 force = 0.00008976 0.00070811 -0.00012709 atom 26 type 2 force = 0.00031543 -0.00020929 0.00039634 atom 27 type 2 force = 0.00025004 0.00000961 -0.00024376 atom 28 type 2 force = 0.00010640 -0.00038464 0.00011344 Total force = 0.004617 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.22 0.00000664 0.00000029 0.00000049 0.98 0.04 0.07 0.00000029 0.00001578 0.00000092 0.04 2.32 0.13 0.00000049 0.00000092 0.00000254 0.07 0.13 0.37 Entering Dynamics; it = 91 time = 0.13068 pico-seconds new lattice vectors (alat unit) : 1.038547263 0.000008323 0.000039642 0.000010014 1.283053983 -0.000004890 0.000065148 -0.000006679 1.717449158 new unit-cell volume = 2150.3141 (a.u.)^3 new positions in cryst coord C 0.640911611 0.451442134 0.625041979 C 0.859274486 0.549036795 0.124876605 C 0.359003472 0.951239665 0.875050009 C 0.140776985 0.049326000 0.375202873 N 0.863243861 0.584214800 0.625276889 N 0.636880335 0.416171045 0.125262314 N 0.136698516 0.084160353 0.874796441 N 0.363096131 0.916298639 0.374788167 O 0.010390252 0.571670006 0.518096467 O 0.887290543 0.703807188 0.730831056 O 0.489823439 0.428373018 0.018006785 O 0.612691630 0.296808449 0.231052891 O 0.989546357 0.071674914 0.981980303 O 0.112762289 0.203863290 0.769288615 O 0.510207800 0.928416408 0.482001722 O 0.387095429 0.796865757 0.269105450 H 0.583989422 0.427654407 0.741324134 H 0.496009776 0.532722351 0.563160182 H 0.687768494 0.311938490 0.566950604 H 0.916308929 0.572722870 0.241157554 H 0.004045446 0.467652638 0.062908010 H 0.812322494 0.688495254 0.066897478 H 0.416069610 0.927616098 0.758741258 H 0.503794226 0.032603506 0.936969237 H 0.312031314 0.811725626 0.932947524 H 0.083536586 0.072957874 0.258947182 H 0.996054341 0.968017453 0.437280221 H 0.187917393 0.188786093 0.433127219 new positions in cart coord (alat unit) C 0.665662241 0.579225787 1.073501020 C 0.892410799 0.704450164 0.214500599 C 0.372908607 1.220488984 1.502863481 C 0.146228490 0.063286586 0.644397198 N 0.896566135 0.749582135 1.073912630 N 0.661442657 0.533974380 0.215154868 N 0.142025703 0.107977571 1.502423418 N 0.377126086 1.175661137 0.643689535 O 0.010830246 0.733480104 0.889801956 O 0.921547825 0.903025119 1.255196914 O 0.508710255 0.549629663 0.030943061 O 0.636327240 0.380824818 0.396844430 O 1.027755353 0.091964461 1.686540121 O 0.117161125 0.261563406 1.321217558 O 0.529915613 1.191209397 0.827829137 O 0.402042410 1.022423207 0.462186377 H 0.606553194 0.548703599 1.273207569 H 0.515171619 0.683511901 0.967216039 H 0.714320147 0.400235860 0.973734577 H 0.951651577 0.734840374 0.414209362 H 0.004210169 0.600023193 0.108039183 H 0.843646556 0.883382891 0.114921853 H 0.432166674 1.190179924 1.303111492 H 0.523275483 0.041829992 1.609216839 H 0.324128175 1.041484163 1.602298340 H 0.086774293 0.093607856 0.444731575 H 1.034487691 1.242024018 0.751041300 H 0.195191202 0.242221419 0.743880504 Ekin = 0.00067403 Ryd T = 12.7 K Etot = -393.60579966 second order charge density extrapolation NEW K-POINTS 0.2407138 0.1948463 0.1455563 0.5000000 0.2407249 0.1948452 -0.1455731 0.5000000 0.2407169 -0.1948489 0.1455548 0.5000000 0.2407280 -0.1948500 -0.1455746 0.5000000 extrapolated charge 96.07731, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 2995.42 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.90E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2997.78 secs total energy = -393.60624204 ryd estimated scf accuracy < 0.00018682 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3000.14 secs total energy = -393.60648400 ryd estimated scf accuracy < 0.00058715 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3001.79 secs total energy = -393.60651441 ryd estimated scf accuracy < 0.00007479 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.79E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3003.01 secs total energy = -393.60650406 ryd estimated scf accuracy < 0.00002916 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.04E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3004.83 secs total energy = -393.60650993 ryd estimated scf accuracy < 0.00000084 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.72E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3006.56 secs total energy = -393.60651002 ryd estimated scf accuracy < 0.00000017 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.80E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3008.43 secs total energy = -393.60651003 ryd estimated scf accuracy < 0.00000009 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.27E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3010.33 secs total energy = -393.60651005 ryd estimated scf accuracy < 0.00000005 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.05E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3011.98 secs total energy = -393.60651004 ryd estimated scf accuracy < 0.00000003 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.80E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3013.54 secs total energy = -393.60651004 ryd estimated scf accuracy < 2.8E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.96E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3015.26 secs total energy = -393.60651005 ryd estimated scf accuracy < 4.6E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.78E-13, avg # of iterations = 2.0 total cpu time spent up to now is 3016.74 secs total energy = -393.60651005 ryd estimated scf accuracy < 1.3E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.31E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3018.42 secs total energy = -393.60651005 ryd estimated scf accuracy < 4.3E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.51E-14, avg # of iterations = 3.2 total cpu time spent up to now is 3020.27 secs End of self-consistent calculation ! total energy = -393.60651005 ryd estimated scf accuracy < 7.5E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00057395 0.00030097 -0.00093112 atom 2 type 1 force = -0.00067877 -0.00153779 -0.00019835 atom 3 type 1 force = -0.00055897 0.00135127 -0.00005246 atom 4 type 1 force = 0.00068768 -0.00164321 0.00028756 atom 5 type 3 force = 0.00057164 -0.00063006 0.00000704 atom 6 type 3 force = -0.00090559 -0.00001257 0.00078451 atom 7 type 3 force = -0.00055678 -0.00059337 -0.00007368 atom 8 type 3 force = 0.00049494 0.00060324 -0.00018981 atom 9 type 4 force = 0.00013361 0.00046350 0.00024413 atom 10 type 4 force = 0.00028740 -0.00059787 0.00023004 atom 11 type 4 force = 0.00021275 -0.00048878 0.00071279 atom 12 type 4 force = 0.00003747 0.00170729 -0.00111740 atom 13 type 4 force = -0.00008066 0.00037525 -0.00031085 atom 14 type 4 force = -0.00025041 -0.00089243 -0.00004918 atom 15 type 4 force = -0.00001503 -0.00029445 -0.00024298 atom 16 type 4 force = 0.00019393 0.00096294 -0.00003096 atom 17 type 2 force = 0.00009651 0.00012758 0.00018806 atom 18 type 2 force = 0.00014126 0.00028617 0.00021280 atom 19 type 2 force = -0.00010523 0.00091498 0.00034081 atom 20 type 2 force = -0.00008960 -0.00009334 0.00003452 atom 21 type 2 force = -0.00026269 -0.00006736 0.00027650 atom 22 type 2 force = -0.00008680 -0.00034145 -0.00007222 atom 23 type 2 force = -0.00023416 0.00015758 0.00013052 atom 24 type 2 force = -0.00011221 0.00003756 -0.00009816 atom 25 type 2 force = -0.00002986 0.00038252 0.00014832 atom 26 type 2 force = 0.00019222 -0.00012033 0.00002553 atom 27 type 2 force = 0.00029131 0.00000277 -0.00029665 atom 28 type 2 force = 0.00005209 -0.00036060 0.00004068 Total force = 0.004806 Total SCF correction = 0.000007 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.17 0.00000596 0.00000053 0.00000026 0.88 0.08 0.04 0.00000053 0.00001490 0.00000065 0.08 2.19 0.10 0.00000026 0.00000065 0.00000297 0.04 0.10 0.44 Entering Dynamics; it = 92 time = 0.13213 pico-seconds new lattice vectors (alat unit) : 1.038612285 0.000011735 0.000039846 0.000014119 1.283777338 -0.000004424 0.000065483 -0.000006043 1.717771903 new unit-cell volume = 2152.0654 (a.u.)^3 new positions in cryst coord C 0.640926933 0.451447548 0.625025746 C 0.859242562 0.548979113 0.124871018 C 0.358966245 0.951312976 0.875047812 C 0.140802616 0.049277219 0.375209709 N 0.863287201 0.584175975 0.625277073 N 0.636846329 0.416170495 0.125279941 N 0.136651311 0.084119942 0.874792744 N 0.363130249 0.916331987 0.374780209 O 0.010395933 0.571685737 0.518102673 O 0.887368291 0.703683216 0.730868831 O 0.489829719 0.428361663 0.018019383 O 0.612692522 0.296840572 0.231037121 O 0.989542281 0.071689923 0.981970952 O 0.112718929 0.203741771 0.769283304 O 0.510206403 0.928394981 0.481988299 O 0.387128496 0.796995386 0.269102323 H 0.583992293 0.427659672 0.741334051 H 0.496033811 0.532746183 0.563178318 H 0.687758994 0.311995898 0.566967647 H 0.916251453 0.572673908 0.241173625 H 0.003993295 0.467640095 0.062941745 H 0.812265184 0.688317784 0.066868863 H 0.415983158 0.927663529 0.758768672 H 0.503694903 0.032628401 0.936917366 H 0.312013695 0.811882725 0.932997312 H 0.083630076 0.072910876 0.258951147 H 0.996099250 0.968017694 0.437252470 H 0.187953127 0.188582516 0.433143698 new positions in cart coord (alat unit) C 0.665721888 0.579561875 1.073675206 C 0.892435809 0.704776272 0.214531734 C 0.372897485 1.221272965 1.503142640 C 0.146264593 0.063260362 0.644530088 N 0.896669886 0.749958229 1.074115201 N 0.661450501 0.534276967 0.215225898 N 0.141986202 0.107987593 1.502699469 N 0.377189017 1.176368235 0.643797328 O 0.010839343 0.733914185 0.889980100 O 0.921689402 0.903378562 1.255498188 O 0.508750392 0.549926634 0.030970812 O 0.636369300 0.381082993 0.396892175 O 1.027816083 0.092039576 1.686841223 O 0.117124516 0.261555742 1.321456835 O 0.529951308 1.191855511 0.827962179 O 0.402105286 1.023167532 0.462268310 H 0.606596152 0.549022168 1.273464181 H 0.515231210 0.683929894 0.967429299 H 0.714356472 0.400537908 0.973947118 H 0.951653894 0.735195079 0.414315252 H 0.004158209 0.600345423 0.108117651 H 0.843642696 0.883655900 0.114894775 H 0.432108002 1.190913712 1.303403977 H 0.523205527 0.041887851 1.609430252 H 0.324133815 1.042274667 1.602685409 H 0.086877211 0.093600747 0.444822014 H 1.034603218 1.242728225 0.751135415 H 0.195241453 0.242097548 0.744048729 Ekin = 0.00067640 Ryd T = 12.6 K Etot = -393.60583364 second order charge density extrapolation NEW K-POINTS 0.2406980 0.1947357 0.1455289 0.5000000 0.2407092 0.1947347 -0.1455459 0.5000000 0.2407024 -0.1947400 0.1455275 0.5000000 0.2407136 -0.1947410 -0.1455472 0.5000000 extrapolated charge 96.07899, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3025.71 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3028.07 secs total energy = -393.60626993 ryd estimated scf accuracy < 0.00018960 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3030.41 secs total energy = -393.60652060 ryd estimated scf accuracy < 0.00060406 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3032.06 secs total energy = -393.60655413 ryd estimated scf accuracy < 0.00007842 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.17E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3033.29 secs total energy = -393.60654317 ryd estimated scf accuracy < 0.00003714 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.87E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3034.83 secs total energy = -393.60654572 ryd estimated scf accuracy < 0.00000490 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.10E-09, avg # of iterations = 2.5 total cpu time spent up to now is 3036.46 secs total energy = -393.60654588 ryd estimated scf accuracy < 0.00000078 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.17E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3038.38 secs total energy = -393.60654616 ryd estimated scf accuracy < 0.00000004 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.94E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3040.41 secs total energy = -393.60654614 ryd estimated scf accuracy < 0.00000009 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.94E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3042.19 secs total energy = -393.60654614 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.86E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3043.68 secs total energy = -393.60654614 ryd estimated scf accuracy < 3.9E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.10E-12, avg # of iterations = 2.2 total cpu time spent up to now is 3045.16 secs total energy = -393.60654614 ryd estimated scf accuracy < 1.2E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.28E-12, avg # of iterations = 2.2 total cpu time spent up to now is 3046.52 secs total energy = -393.60654614 ryd estimated scf accuracy < 6.5E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.81E-13, avg # of iterations = 2.0 total cpu time spent up to now is 3047.87 secs total energy = -393.60654614 ryd estimated scf accuracy < 2.4E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.48E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3049.68 secs total energy = -393.60654614 ryd estimated scf accuracy < 2.4E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.48E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3051.66 secs total energy = -393.60654614 ryd estimated scf accuracy < 1.3E-11 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.38E-14, avg # of iterations = 3.2 total cpu time spent up to now is 3053.29 secs End of self-consistent calculation ! total energy = -393.60654614 ryd estimated scf accuracy < 9.2E-13 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00049137 0.00048342 -0.00035026 atom 2 type 1 force = -0.00080537 -0.00152887 0.00041599 atom 3 type 1 force = -0.00098875 0.00086263 0.00002816 atom 4 type 1 force = 0.00079854 -0.00189146 -0.00013915 atom 5 type 3 force = 0.00055283 -0.00036197 0.00050439 atom 6 type 3 force = -0.00080970 -0.00007962 0.00059626 atom 7 type 3 force = -0.00049974 -0.00035886 -0.00020550 atom 8 type 3 force = 0.00040718 0.00053344 -0.00011581 atom 9 type 4 force = 0.00008065 0.00046408 0.00031299 atom 10 type 4 force = 0.00008122 -0.00112231 -0.00038684 atom 11 type 4 force = 0.00023210 -0.00051445 0.00089144 atom 12 type 4 force = 0.00000961 0.00183918 -0.00120188 atom 13 type 4 force = -0.00011568 0.00032636 -0.00029483 atom 14 type 4 force = -0.00023762 -0.00099486 0.00004283 atom 15 type 4 force = 0.00001753 -0.00023694 -0.00022617 atom 16 type 4 force = 0.00018967 0.00092361 -0.00009635 atom 17 type 2 force = 0.00026135 0.00022998 -0.00033102 atom 18 type 2 force = 0.00023366 0.00016916 0.00024976 atom 19 type 2 force = -0.00007484 0.00099941 0.00029777 atom 20 type 2 force = -0.00018190 -0.00010518 -0.00040621 atom 21 type 2 force = -0.00011839 -0.00018712 0.00018726 atom 22 type 2 force = -0.00008766 -0.00025676 -0.00006176 atom 23 type 2 force = -0.00018701 0.00011449 0.00002092 atom 24 type 2 force = 0.00023096 0.00029116 0.00012034 atom 25 type 2 force = 0.00004856 0.00057591 -0.00001847 atom 26 type 2 force = 0.00018484 -0.00009684 0.00019966 atom 27 type 2 force = 0.00016342 -0.00011376 -0.00023426 atom 28 type 2 force = 0.00012317 0.00003618 0.00020071 Total force = 0.004985 Total SCF correction = 0.000002 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.05 0.00000582 0.00000033 0.00000023 0.86 0.05 0.03 0.00000033 0.00001445 0.00000090 0.05 2.13 0.13 0.00000023 0.00000090 0.00000121 0.03 0.13 0.18 Entering Dynamics; it = 93 time = 0.13358 pico-seconds new lattice vectors (alat unit) : 1.038684018 0.000015464 0.000040232 0.000018606 1.284514211 -0.000003315 0.000066117 -0.000004527 1.718095497 new unit-cell volume = 2153.8551 (a.u.)^3 new positions in cryst coord C 0.640947551 0.451464226 0.625017316 C 0.859202512 0.548918267 0.124883995 C 0.358891574 0.951363961 0.875049164 C 0.140834222 0.049216944 0.375206031 N 0.863323994 0.584157134 0.625297756 N 0.636804853 0.416167130 0.125298290 N 0.136596795 0.084089142 0.874779080 N 0.363166136 0.916369622 0.374774100 O 0.010399578 0.571702844 0.518111392 O 0.887377308 0.703580428 0.730841115 O 0.489836801 0.428349041 0.018035876 O 0.612692759 0.296881705 0.231016971 O 0.989535295 0.071705580 0.981960280 O 0.112680554 0.203614808 0.769287622 O 0.510208415 0.928373941 0.481973031 O 0.387163217 0.797128270 0.269091599 H 0.584012164 0.427673256 0.741315817 H 0.496086554 0.532774611 0.563211790 H 0.687746860 0.312133124 0.566997570 H 0.916230024 0.572664486 0.241142390 H 0.003956453 0.467588510 0.062978301 H 0.812182975 0.688125973 0.066834024 H 0.415872952 0.927717595 0.758775056 H 0.503711541 0.032643029 0.936922999 H 0.312035315 0.812079712 0.932990923 H 0.083700273 0.072881585 0.258998785 H 0.996144775 0.967989384 0.437211862 H 0.187964174 0.188590228 0.433155009 new positions in cart coord (alat unit) C 0.665791702 0.579919296 1.073863726 C 0.892458388 0.705106036 0.214595378 C 0.372850499 1.222042116 1.503429313 C 0.146307979 0.063220343 0.644645296 N 0.896773047 0.750368660 1.074354055 N 0.661455050 0.534581873 0.215298668 N 0.141940311 0.108011850 1.502959215 N 0.377256691 1.177093721 0.643909267 O 0.010846769 0.734358243 0.890163372 O 0.921766039 0.903769471 1.255688197 O 0.508794819 0.550227924 0.031005644 O 0.636414974 0.381357198 0.396932883 O 1.027880754 0.092117693 1.687141109 O 0.117094142 0.261544374 1.321713458 O 0.529994466 1.192515228 0.828093144 O 0.402172869 1.023927359 0.462337999 H 0.606661072 0.549358050 1.273673446 H 0.515324326 0.684361681 0.967669833 H 0.714394968 0.400947502 0.974182606 H 0.951700081 0.735608747 0.414340618 H 0.004122369 0.600623862 0.108201344 H 0.843618698 0.883919848 0.114857630 H 0.432028018 1.191669431 1.303661663 H 0.523259681 0.041933982 1.609743343 H 0.324182892 1.043128532 1.602977366 H 0.086956616 0.093617554 0.444987772 H 1.034726575 1.243409545 0.751208600 H 0.195267532 0.242247774 0.744208608 Ekin = 0.00069888 Ryd T = 12.5 K Etot = -393.60584726 second order charge density extrapolation NEW K-POINTS 0.2406806 0.1946230 0.1455012 0.5000000 0.2406919 0.1946222 -0.1455187 0.5000000 0.2406864 -0.1946292 0.1455002 0.5000000 0.2406977 -0.1946300 -0.1455197 0.5000000 extrapolated charge 96.08052, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3058.73 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.99E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3061.09 secs total energy = -393.60629656 ryd estimated scf accuracy < 0.00019599 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3063.43 secs total energy = -393.60655636 ryd estimated scf accuracy < 0.00062678 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3065.08 secs total energy = -393.60658723 ryd estimated scf accuracy < 0.00008180 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.52E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3066.30 secs total energy = -393.60657666 ryd estimated scf accuracy < 0.00003127 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.26E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3068.13 secs total energy = -393.60658256 ryd estimated scf accuracy < 0.00000116 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3069.70 secs total energy = -393.60658256 ryd estimated scf accuracy < 0.00000035 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.62E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3071.41 secs total energy = -393.60658260 ryd estimated scf accuracy < 0.00000005 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.52E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3073.73 secs total energy = -393.60658262 ryd estimated scf accuracy < 0.00000007 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.52E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3075.20 secs total energy = -393.60658260 ryd estimated scf accuracy < 0.00000005 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.05E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3076.80 secs total energy = -393.60658261 ryd estimated scf accuracy < 2.0E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.11E-12, avg # of iterations = 4.0 total cpu time spent up to now is 3078.68 secs total energy = -393.60658261 ryd estimated scf accuracy < 7.9E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.19E-13, avg # of iterations = 2.5 total cpu time spent up to now is 3080.07 secs total energy = -393.60658261 ryd estimated scf accuracy < 3.2E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.29E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3081.77 secs total energy = -393.60658261 ryd estimated scf accuracy < 5.1E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.33E-14, avg # of iterations = 3.0 total cpu time spent up to now is 3083.60 secs End of self-consistent calculation ! total energy = -393.60658261 ryd estimated scf accuracy < 3.3E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00049854 0.00099446 0.00014036 atom 2 type 1 force = -0.00085063 -0.00164524 0.00015039 atom 3 type 1 force = -0.00033284 0.00154967 -0.00011411 atom 4 type 1 force = 0.00119545 -0.00084565 0.00059393 atom 5 type 3 force = 0.00044389 -0.00079826 -0.00015064 atom 6 type 3 force = -0.00059439 -0.00001336 0.00047022 atom 7 type 3 force = -0.00037260 -0.00045325 0.00010291 atom 8 type 3 force = 0.00037727 0.00045810 -0.00018714 atom 9 type 4 force = -0.00002287 0.00043241 0.00048507 atom 10 type 4 force = 0.00012891 -0.00081383 0.00005422 atom 11 type 4 force = 0.00020108 -0.00052001 0.00097187 atom 12 type 4 force = -0.00006409 0.00180716 -0.00112908 atom 13 type 4 force = -0.00016780 0.00030160 -0.00030514 atom 14 type 4 force = -0.00027027 -0.00082812 -0.00017358 atom 15 type 4 force = 0.00003125 -0.00018787 -0.00020294 atom 16 type 4 force = 0.00016007 0.00096650 -0.00004374 atom 17 type 2 force = 0.00030521 0.00026323 -0.00045937 atom 18 type 2 force = 0.00020073 0.00015052 0.00020773 atom 19 type 2 force = 0.00006898 0.00062928 0.00002408 atom 20 type 2 force = -0.00019885 -0.00009509 -0.00027809 atom 21 type 2 force = -0.00021714 -0.00011943 0.00025194 atom 22 type 2 force = -0.00003883 -0.00024172 -0.00002328 atom 23 type 2 force = -0.00017456 0.00012052 0.00015445 atom 24 type 2 force = -0.00022419 0.00007618 -0.00022271 atom 25 type 2 force = -0.00016457 0.00005210 0.00025198 atom 26 type 2 force = 0.00009328 -0.00009784 -0.00013911 atom 27 type 2 force = 0.00011007 -0.00012995 -0.00015415 atom 28 type 2 force = -0.00012109 -0.00101212 -0.00027610 Total force = 0.004849 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 1.02 0.00000509 -0.00000012 -0.00000003 0.75 -0.02 0.00 -0.00000012 0.00001420 0.00000034 -0.02 2.09 0.05 -0.00000003 0.00000034 0.00000141 0.00 0.05 0.21 Entering Dynamics; it = 94 time = 0.13504 pico-seconds new lattice vectors (alat unit) : 1.038761626 0.000014511 0.000040184 0.000017459 1.285264371 -0.000001961 0.000066038 -0.000002678 1.718420080 new unit-cell volume = 2155.6811 (a.u.)^3 new positions in cryst coord C 0.640962730 0.451489184 0.625020310 C 0.859155768 0.548845578 0.124888740 C 0.358873771 0.951434900 0.875045156 C 0.140890866 0.049186405 0.375223496 N 0.863342120 0.584130277 0.625293499 N 0.636760406 0.416166425 0.125319532 N 0.136557176 0.084050387 0.874786039 N 0.363204839 0.916406996 0.374762442 O 0.010398460 0.571718067 0.518124388 O 0.887398005 0.703478434 0.730846923 O 0.489843762 0.428334493 0.018056336 O 0.612690456 0.296932143 0.230993349 O 0.989524368 0.071721175 0.981948354 O 0.112629929 0.203493707 0.769267722 O 0.510212754 0.928353520 0.481956197 O 0.387192375 0.797267013 0.269086894 H 0.584061096 0.427707277 0.741270703 H 0.496157751 0.532817732 0.563256220 H 0.687774934 0.312317630 0.567000301 H 0.916178580 0.572644859 0.241100402 H 0.003881132 0.467556828 0.063030610 H 0.812139892 0.687907275 0.066818601 H 0.415783763 0.927767265 0.758824196 H 0.503693437 0.032643193 0.936913183 H 0.312008110 0.812078633 0.933015560 H 0.083703952 0.072877219 0.258990837 H 0.996196674 0.967938975 0.437168033 H 0.187952484 0.188524075 0.433139668 new positions in cart coord (alat unit) C 0.665856645 0.580290589 1.074072323 C 0.892475872 0.705423799 0.214644766 C 0.372858699 1.222848242 1.503707723 C 0.146377662 0.063218573 0.644797154 N 0.896858155 0.750772686 1.074550451 N 0.661457817 0.534892783 0.215376371 N 0.141909591 0.108026607 1.503255218 N 0.377323998 1.177829528 0.644012103 O 0.010845718 0.734807624 0.890354649 O 0.921855540 0.904166687 1.255936307 O 0.508839573 0.550530122 0.031047215 O 0.636459772 0.381644576 0.396967647 O 1.027946039 0.092192400 1.687439391 O 0.117050001 0.261542786 1.321929227 O 0.530037466 1.193185816 0.828221888 O 0.402232271 1.024703784 0.462418318 H 0.606756673 0.549723415 1.273837091 H 0.515436131 0.684817338 0.967929692 H 0.714477104 0.401419183 0.974371727 H 0.951717070 0.736012683 0.414347464 H 0.004043896 0.600934020 0.108312304 H 0.843636178 0.884154317 0.114853712 H 0.431966527 1.192430211 1.303993625 H 0.523279855 0.041959933 1.610030604 H 0.324177845 1.043737762 1.603323618 H 0.086966829 0.093667014 0.445058275 H 1.034856646 1.244070763 0.751276460 H 0.195269723 0.242304844 0.744323087 Ekin = 0.00071167 Ryd T = 12.4 K Etot = -393.60587094 second order charge density extrapolation NEW K-POINTS 0.2406628 0.1945095 0.1454735 0.5000000 0.2406741 0.1945090 -0.1454914 0.5000000 0.2406683 -0.1945156 0.1454729 0.5000000 0.2406795 -0.1945160 -0.1454920 0.5000000 extrapolated charge 96.08190, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3089.02 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.11E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3091.39 secs total energy = -393.60631958 ryd estimated scf accuracy < 0.00020596 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.15E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3093.73 secs total energy = -393.60658974 ryd estimated scf accuracy < 0.00065445 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.15E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3095.38 secs total energy = -393.60662508 ryd estimated scf accuracy < 0.00008437 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.79E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3096.60 secs total energy = -393.60661233 ryd estimated scf accuracy < 0.00003713 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.87E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3098.39 secs total energy = -393.60661749 ryd estimated scf accuracy < 0.00000217 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.26E-09, avg # of iterations = 4.0 total cpu time spent up to now is 3100.41 secs total energy = -393.60661788 ryd estimated scf accuracy < 0.00000018 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3102.20 secs total energy = -393.60661790 ryd estimated scf accuracy < 0.00000004 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.68E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3104.41 secs total energy = -393.60661791 ryd estimated scf accuracy < 0.00000006 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.68E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3105.90 secs total energy = -393.60661790 ryd estimated scf accuracy < 0.00000003 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.74E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3107.48 secs total energy = -393.60661790 ryd estimated scf accuracy < 1.8E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.89E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3109.04 secs total energy = -393.60661790 ryd estimated scf accuracy < 8.2E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.50E-13, avg # of iterations = 2.0 total cpu time spent up to now is 3110.41 secs total energy = -393.60661790 ryd estimated scf accuracy < 3.2E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.31E-13, avg # of iterations = 2.0 total cpu time spent up to now is 3111.90 secs total energy = -393.60661790 ryd estimated scf accuracy < 7.8E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.12E-14, avg # of iterations = 3.5 total cpu time spent up to now is 3113.80 secs total energy = -393.60661790 ryd estimated scf accuracy < 3.0E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.10E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3115.47 secs End of self-consistent calculation ! total energy = -393.60661790 ryd estimated scf accuracy < 6.7E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00071562 0.00156669 0.00005679 atom 2 type 1 force = -0.00104037 -0.00177181 0.00023034 atom 3 type 1 force = -0.00082263 0.00041969 0.00087537 atom 4 type 1 force = 0.00089992 -0.00072871 -0.00010006 atom 5 type 3 force = 0.00046443 -0.00059889 0.00021804 atom 6 type 3 force = -0.00038438 0.00009789 0.00020972 atom 7 type 3 force = -0.00032391 -0.00007154 -0.00034925 atom 8 type 3 force = 0.00035250 0.00058451 -0.00006135 atom 9 type 4 force = -0.00007115 0.00040288 0.00049543 atom 10 type 4 force = 0.00005360 -0.00107393 -0.00025981 atom 11 type 4 force = 0.00012060 -0.00051028 0.00100370 atom 12 type 4 force = -0.00014335 0.00167951 -0.00091484 atom 13 type 4 force = -0.00017442 0.00025632 -0.00027106 atom 14 type 4 force = -0.00017370 -0.00118444 0.00024575 atom 15 type 4 force = 0.00005079 -0.00015014 -0.00019381 atom 16 type 4 force = 0.00012935 0.00087927 -0.00014698 atom 17 type 2 force = 0.00022722 0.00019945 -0.00014158 atom 18 type 2 force = 0.00007597 0.00014521 0.00013391 atom 19 type 2 force = 0.00013481 0.00021232 -0.00019929 atom 20 type 2 force = -0.00017185 -0.00008150 -0.00007997 atom 21 type 2 force = -0.00004527 -0.00026412 0.00012069 atom 22 type 2 force = -0.00010493 0.00002857 -0.00015806 atom 23 type 2 force = -0.00003270 0.00010662 -0.00025000 atom 24 type 2 force = -0.00024076 0.00009578 -0.00022386 atom 25 type 2 force = 0.00012272 0.00120136 -0.00033151 atom 26 type 2 force = 0.00031359 -0.00022330 0.00045450 atom 27 type 2 force = 0.00016528 -0.00003683 -0.00012280 atom 28 type 2 force = -0.00009695 -0.00118057 -0.00024002 Total force = 0.004992 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.94 0.00000488 -0.00000058 -0.00000030 0.72 -0.09 -0.04 -0.00000058 0.00001310 0.00000108 -0.09 1.93 0.16 -0.00000030 0.00000108 0.00000118 -0.04 0.16 0.17 Entering Dynamics; it = 95 time = 0.13649 pico-seconds new lattice vectors (alat unit) : 1.038844866 0.000013964 0.000039949 0.000016801 1.286026796 0.000000172 0.000065652 0.000000235 1.718745492 new unit-cell volume = 2157.5412 (a.u.)^3 new positions in cryst coord C 0.640982841 0.451524770 0.625021188 C 0.859095942 0.548764025 0.124896774 C 0.358844261 0.951445191 0.875064532 C 0.140948461 0.049148833 0.375218972 N 0.863365450 0.584106398 0.625300389 N 0.636711165 0.416176751 0.125335561 N 0.136538660 0.084047804 0.874773563 N 0.363238898 0.916452273 0.374758996 O 0.010394805 0.571734388 0.518139531 O 0.887404172 0.703378508 0.730828218 O 0.489848553 0.428317931 0.018080858 O 0.612683965 0.296992297 0.230968807 O 0.989510659 0.071737193 0.981935541 O 0.112608034 0.203374360 0.769287093 O 0.510220822 0.928334924 0.481937770 O 0.387218765 0.797407321 0.269068631 H 0.584145590 0.427767105 0.741241554 H 0.496202700 0.532889953 0.563305498 H 0.687856840 0.312413705 0.566925860 H 0.916094931 0.572612929 0.241078751 H 0.003866990 0.467475203 0.063056569 H 0.812130658 0.687912797 0.066809852 H 0.415784473 0.927771202 0.758812985 H 0.503653736 0.032656125 0.936891015 H 0.312021072 0.812159582 0.932996262 H 0.083729277 0.072863057 0.259015690 H 0.996288013 0.967924244 0.437127794 H 0.187936839 0.188364271 0.433116031 new positions in cart coord (alat unit) C 0.665930354 0.580682051 1.074278034 C 0.892484828 0.705737266 0.214700181 C 0.372856953 1.223589226 1.504027718 C 0.146449045 0.063208773 0.644911555 N 0.896953631 0.751188682 1.074766815 N 0.661459346 0.535223374 0.215445437 N 0.141901329 0.108089840 1.503518587 N 0.377388865 1.178587340 0.644130003 O 0.010842212 0.735266010 0.890550496 O 0.921935067 0.904576172 1.256143277 O 0.508885038 0.550835181 0.031096036 O 0.636503746 0.381948662 0.397001123 O 1.028013740 0.092270000 1.687736827 O 0.117036200 0.261546630 1.322213256 O 0.530087519 1.193870826 0.828348912 O 0.402291288 1.025492652 0.462476102 H 0.606892499 0.550128290 1.274028989 H 0.515523563 0.685317820 0.968198700 H 0.714619015 0.401782134 0.974428799 H 0.951705964 0.736408419 0.414389711 H 0.004029197 0.601185707 0.108378428 H 0.843693709 0.884685646 0.114861694 H 0.432000971 1.193144610 1.304223166 H 0.523280156 0.042003904 1.610297335 H 0.324216387 1.044463560 1.603595724 H 0.086999959 0.093705073 0.445185406 H 1.035033648 1.244790528 0.751351391 H 0.195268820 0.242244226 0.744423765 Ekin = 0.00073130 Ryd T = 12.3 K Etot = -393.60588661 second order charge density extrapolation NEW K-POINTS 0.2406437 0.1943940 0.1454457 0.5000000 0.2406549 0.1943941 -0.1454641 0.5000000 0.2406489 -0.1944004 0.1454458 0.5000000 0.2406601 -0.1944003 -0.1454641 0.5000000 extrapolated charge 96.08325, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3120.89 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3123.27 secs total energy = -393.60634304 ryd estimated scf accuracy < 0.00021525 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.24E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3125.60 secs total energy = -393.60662369 ryd estimated scf accuracy < 0.00067356 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.24E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3127.26 secs total energy = -393.60665568 ryd estimated scf accuracy < 0.00008651 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.01E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3128.52 secs total energy = -393.60664684 ryd estimated scf accuracy < 0.00002925 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.05E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3130.35 secs total energy = -393.60665292 ryd estimated scf accuracy < 0.00000112 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3131.86 secs total energy = -393.60665281 ryd estimated scf accuracy < 0.00000072 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.50E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3133.30 secs total energy = -393.60665272 ryd estimated scf accuracy < 0.00000025 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3135.30 secs total energy = -393.60665282 ryd estimated scf accuracy < 0.00000009 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.66E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3136.78 secs total energy = -393.60665280 ryd estimated scf accuracy < 0.00000007 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.84E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3138.31 secs total energy = -393.60665280 ryd estimated scf accuracy < 7.1E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.38E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3139.94 secs total energy = -393.60665280 ryd estimated scf accuracy < 2.4E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.50E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3141.60 secs total energy = -393.60665280 ryd estimated scf accuracy < 5.9E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.19E-13, avg # of iterations = 2.0 total cpu time spent up to now is 3143.03 secs total energy = -393.60665280 ryd estimated scf accuracy < 1.2E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.23E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3144.85 secs total energy = -393.60665280 ryd estimated scf accuracy < 1.3E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.37E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3146.91 secs End of self-consistent calculation ! total energy = -393.60665280 ryd estimated scf accuracy < 4.5E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00106600 0.00124029 -0.00051460 atom 2 type 1 force = -0.00097361 -0.00080538 -0.00048099 atom 3 type 1 force = -0.00063325 0.00065676 0.00010013 atom 4 type 1 force = 0.00080244 -0.00099144 -0.00035278 atom 5 type 3 force = 0.00042142 -0.00066574 0.00004790 atom 6 type 3 force = -0.00016486 0.00019420 0.00005747 atom 7 type 3 force = -0.00037485 -0.00066531 0.00029005 atom 8 type 3 force = 0.00037638 0.00039643 -0.00038068 atom 9 type 4 force = -0.00008086 0.00035449 0.00051010 atom 10 type 4 force = 0.00005725 -0.00099370 -0.00011055 atom 11 type 4 force = -0.00005399 -0.00047505 0.00088637 atom 12 type 4 force = -0.00019265 0.00158134 -0.00072215 atom 13 type 4 force = -0.00000164 0.00026792 -0.00044675 atom 14 type 4 force = -0.00014721 -0.00084102 -0.00016904 atom 15 type 4 force = 0.00004900 -0.00010029 -0.00015496 atom 16 type 4 force = 0.00008859 0.00101376 0.00006413 atom 17 type 2 force = 0.00015393 0.00007003 0.00004660 atom 18 type 2 force = 0.00010065 0.00003577 0.00013739 atom 19 type 2 force = -0.00011976 0.00081197 0.00018896 atom 20 type 2 force = -0.00014425 -0.00014378 -0.00001065 atom 21 type 2 force = -0.00036882 -0.00002557 0.00031804 atom 22 type 2 force = 0.00013310 -0.00114301 0.00036118 atom 23 type 2 force = -0.00022347 0.00022209 0.00034794 atom 24 type 2 force = -0.00026151 0.00002008 -0.00021877 atom 25 type 2 force = 0.00002153 0.00116936 -0.00021342 atom 26 type 2 force = 0.00037004 -0.00027015 0.00046036 atom 27 type 2 force = 0.00004951 -0.00009822 -0.00003908 atom 28 type 2 force = 0.00005089 -0.00081587 -0.00000219 Total force = 0.004701 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.82 0.00000430 0.00000035 0.00000015 0.63 0.05 0.02 0.00000035 0.00001161 0.00000077 0.05 1.71 0.11 0.00000015 0.00000077 0.00000076 0.02 0.11 0.11 Entering Dynamics; it = 96 time = 0.13794 pico-seconds new lattice vectors (alat unit) : 1.038933070 0.000014176 0.000040026 0.000017056 1.286800100 0.000002850 0.000065779 0.000003893 1.719071443 new unit-cell volume = 2159.4313 (a.u.)^3 new positions in cryst coord C 0.641019158 0.451557918 0.625010258 C 0.859016826 0.548713106 0.124872487 C 0.358816607 0.951468787 0.875066528 C 0.140998316 0.049098957 0.375205480 N 0.863388735 0.584076761 0.625301853 N 0.636680789 0.416205845 0.125341789 N 0.136534688 0.084041633 0.874775850 N 0.363273082 0.916480492 0.374737863 O 0.010390114 0.571750747 0.518157350 O 0.887411923 0.703272354 0.730819409 O 0.489845605 0.428298499 0.018108121 O 0.612673316 0.297061880 0.230944971 O 0.989510758 0.071750116 0.981919127 O 0.112582810 0.203261754 0.769269042 O 0.510231266 0.928318414 0.481917988 O 0.387234669 0.797550941 0.269075989 H 0.584239785 0.427800014 0.741260917 H 0.496275616 0.532908689 0.563365258 H 0.687832088 0.312534266 0.566949362 H 0.916018746 0.572550601 0.241076049 H 0.003797591 0.467474896 0.063091931 H 0.812143694 0.687833660 0.066830004 H 0.415770007 0.927781853 0.758829521 H 0.503586346 0.032659257 0.936857176 H 0.312023425 0.812333720 0.932973549 H 0.083794289 0.072824690 0.259063932 H 0.996323440 0.967863659 0.437110881 H 0.187956762 0.188142707 0.433117918 new positions in cart coord (alat unit) C 0.666024817 0.581076294 1.074464231 C 0.892478562 0.706096744 0.214700675 C 0.372860229 1.224358623 1.504318953 C 0.146513332 0.063184003 0.645010809 N 0.897054203 0.751604708 1.074974783 N 0.661484071 0.535583237 0.215498160 N 0.141909378 0.108150123 1.503807887 N 0.377456701 1.179333797 0.644218311 O 0.010838469 0.735731083 0.890751549 O 0.922021662 0.904986360 1.256368300 O 0.508925295 0.551141566 0.031149982 O 0.636546827 0.382268842 0.397036275 O 1.028101264 0.092345906 1.688028941 O 0.117020073 0.261561837 1.322433528 O 0.530143670 1.194569337 0.828474520 O 0.402342207 1.026295168 0.462578622 H 0.607042090 0.550504268 1.274305079 H 0.515643297 0.685756182 0.968486510 H 0.714654128 0.402181082 0.974654879 H 0.951707792 0.736772094 0.414465249 H 0.003957567 0.601547042 0.108461021 H 0.843779070 0.885116196 0.114920019 H 0.432022950 1.193878630 1.304501445 H 0.523254691 0.042036721 1.610544667 H 0.324246681 1.045319168 1.603862990 H 0.087074941 0.093713015 0.445352969 H 1.035158631 1.245462879 0.751467470 H 0.195306195 0.242106405 0.744568704 Ekin = 0.00074471 Ryd T = 12.2 K Etot = -393.60590809 second order charge density extrapolation NEW K-POINTS 0.2406232 0.1942769 0.1454177 0.5000000 0.2406344 0.1942775 -0.1454370 0.5000000 0.2406285 -0.1942839 0.1454186 0.5000000 0.2406397 -0.1942832 -0.1454361 0.5000000 extrapolated charge 96.08435, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3152.45 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3154.83 secs total energy = -393.60637776 ryd estimated scf accuracy < 0.00021194 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3157.17 secs total energy = -393.60666009 ryd estimated scf accuracy < 0.00068977 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3158.82 secs total energy = -393.60670049 ryd estimated scf accuracy < 0.00009014 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.39E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3160.04 secs total energy = -393.60668375 ryd estimated scf accuracy < 0.00004778 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.98E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3161.66 secs total energy = -393.60668756 ryd estimated scf accuracy < 0.00000420 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.37E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3163.62 secs total energy = -393.60668895 ryd estimated scf accuracy < 0.00000024 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3165.29 secs total energy = -393.60668898 ryd estimated scf accuracy < 0.00000006 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.83E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3166.99 secs total energy = -393.60668898 ryd estimated scf accuracy < 0.00000003 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.22E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3168.50 secs total energy = -393.60668898 ryd estimated scf accuracy < 0.00000001 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.21E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3170.04 secs total energy = -393.60668898 ryd estimated scf accuracy < 1.7E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.73E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3171.68 secs total energy = -393.60668898 ryd estimated scf accuracy < 4.2E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.38E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3173.22 secs total energy = -393.60668898 ryd estimated scf accuracy < 1.6E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.64E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3174.70 secs total energy = -393.60668898 ryd estimated scf accuracy < 3.9E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.08E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3176.67 secs total energy = -393.60668898 ryd estimated scf accuracy < 1.3E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.33E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3178.36 secs End of self-consistent calculation ! total energy = -393.60668898 ryd estimated scf accuracy < 1.3E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00111896 0.00131046 0.00032225 atom 2 type 1 force = -0.00078501 -0.00054413 0.00027052 atom 3 type 1 force = -0.00059572 0.00123268 -0.00035638 atom 4 type 1 force = 0.00054229 -0.00167769 0.00008838 atom 5 type 3 force = 0.00038872 -0.00063274 0.00009409 atom 6 type 3 force = -0.00020473 0.00000551 0.00005262 atom 7 type 3 force = -0.00049812 -0.00068978 0.00002708 atom 8 type 3 force = 0.00036207 0.00068923 0.00010334 atom 9 type 4 force = -0.00002486 0.00030846 0.00043981 atom 10 type 4 force = 0.00002410 -0.00105794 -0.00014936 atom 11 type 4 force = -0.00019821 -0.00038245 0.00072408 atom 12 type 4 force = -0.00010032 0.00169859 -0.00071392 atom 13 type 4 force = 0.00011690 0.00030432 -0.00052945 atom 14 type 4 force = -0.00005215 -0.00101922 0.00012476 atom 15 type 4 force = -0.00004232 -0.00006109 -0.00025089 atom 16 type 4 force = 0.00016802 0.00061597 -0.00038440 atom 17 type 2 force = 0.00023929 0.00013278 -0.00040426 atom 18 type 2 force = -0.00013094 0.00014257 -0.00002355 atom 19 type 2 force = -0.00002258 0.00064838 0.00002378 atom 20 type 2 force = -0.00025387 -0.00020198 -0.00044561 atom 21 type 2 force = -0.00027658 -0.00011014 0.00019379 atom 22 type 2 force = 0.00005508 -0.00127342 0.00033600 atom 23 type 2 force = -0.00029615 0.00027349 0.00046711 atom 24 type 2 force = -0.00011674 0.00005644 -0.00014030 atom 25 type 2 force = -0.00015567 0.00067956 0.00008843 atom 26 type 2 force = 0.00025796 -0.00020837 0.00006262 atom 27 type 2 force = 0.00031729 0.00010044 -0.00025423 atom 28 type 2 force = 0.00016331 -0.00033997 0.00023366 Total force = 0.004796 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.83 0.00000432 0.00000020 0.00000053 0.64 0.03 0.08 0.00000020 0.00001204 0.00000143 0.03 1.77 0.21 0.00000053 0.00000143 0.00000051 0.08 0.21 0.07 Entering Dynamics; it = 97 time = 0.13939 pico-seconds new lattice vectors (alat unit) : 1.039026275 0.000014369 0.000040446 0.000017288 1.287584694 0.000006560 0.000066468 0.000008959 1.719397756 new unit-cell volume = 2161.3520 (a.u.)^3 new positions in cryst coord C 0.641060378 0.451596729 0.625018125 C 0.858942484 0.548672301 0.124888786 C 0.358796879 0.951502355 0.875058996 C 0.141024571 0.049032026 0.375208497 N 0.863414109 0.584043702 0.625305604 N 0.636648523 0.416205560 0.125346754 N 0.136526090 0.084032180 0.874775941 N 0.363294730 0.916513836 0.374742016 O 0.010388349 0.571768784 0.518176782 O 0.887415068 0.703161559 0.730807461 O 0.489832308 0.428278347 0.018136951 O 0.612667600 0.297140791 0.230919999 O 0.989517419 0.071763743 0.981901232 O 0.112575632 0.203148415 0.769280063 O 0.510225292 0.928312100 0.481897173 O 0.387268822 0.797645848 0.269028363 H 0.584275790 0.427816292 0.741221145 H 0.496265589 0.532915610 0.563363000 H 0.687826108 0.312706699 0.566952527 H 0.915964877 0.572516538 0.241016524 H 0.003704014 0.467443220 0.063130943 H 0.812152004 0.687653683 0.066865011 H 0.415725379 0.927814886 0.758872092 H 0.503525105 0.032684541 0.936811798 H 0.311958958 0.812543513 0.932997667 H 0.083891547 0.072761086 0.259074531 H 0.996373061 0.967877935 0.437086853 H 0.188056337 0.187986319 0.433204760 new positions in cart coord (alat unit) C 0.666127928 0.581483847 1.074683652 C 0.892481596 0.706475518 0.214771837 C 0.372873998 1.225152864 1.504595228 C 0.146554022 0.063138275 0.645138674 N 0.897161605 0.752023739 1.075187804 N 0.661510071 0.535910180 0.215549407 N 0.141913792 0.108208348 1.504093863 N 0.377513524 1.180097765 0.644351288 O 0.010838095 0.736205527 0.890956167 O 0.922108304 0.905399360 1.256589212 O 0.508957248 0.551451846 0.031207254 O 0.636598220 0.382604807 0.397070058 O 1.028201104 0.092424912 1.688319267 O 0.117023684 0.261579300 1.322704299 O 0.530185564 1.195292100 0.828599643 O 0.402414154 1.027044560 0.462587659 H 0.607134561 0.550864746 1.274480410 H 0.515679645 0.686186161 0.968668645 H 0.714712489 0.402651322 0.974846774 H 0.951737492 0.737178852 0.414444073 H 0.003860846 0.601873354 0.108550418 H 0.843863604 0.885424625 0.115004908 H 0.432016073 1.194653019 1.304825872 H 0.523238647 0.042099743 1.610772682 H 0.324209616 1.046231432 1.604212042 H 0.087184000 0.093689587 0.445456038 H 1.035303575 1.246243047 0.751572801 H 0.195427520 0.242054891 0.744860131 Ekin = 0.00076554 Ryd T = 12.1 K Etot = -393.60592344 second order charge density extrapolation NEW K-POINTS 0.2406015 0.1941580 0.1453894 0.5000000 0.2406129 0.1941595 -0.1454101 0.5000000 0.2406069 -0.1941660 0.1453915 0.5000000 0.2406182 -0.1941645 -0.1454080 0.5000000 extrapolated charge 96.08557, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3183.95 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.28E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3186.31 secs total energy = -393.60640274 ryd estimated scf accuracy < 0.00022317 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3188.67 secs total energy = -393.60669567 ryd estimated scf accuracy < 0.00071320 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3190.32 secs total energy = -393.60673400 ryd estimated scf accuracy < 0.00009192 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.57E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3191.54 secs total energy = -393.60671910 ryd estimated scf accuracy < 0.00004003 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.17E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3193.36 secs total energy = -393.60672619 ryd estimated scf accuracy < 0.00000133 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3195.13 secs total energy = -393.60672641 ryd estimated scf accuracy < 0.00000013 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3197.09 secs total energy = -393.60672643 ryd estimated scf accuracy < 0.00000010 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 4.0 total cpu time spent up to now is 3198.84 secs total energy = -393.60672644 ryd estimated scf accuracy < 0.00000006 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.84E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3200.52 secs total energy = -393.60672644 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.42E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3202.05 secs total energy = -393.60672644 ryd estimated scf accuracy < 3.6E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.79E-12, avg # of iterations = 2.8 total cpu time spent up to now is 3203.55 secs total energy = -393.60672644 ryd estimated scf accuracy < 1.1E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.19E-12, avg # of iterations = 2.0 total cpu time spent up to now is 3204.96 secs total energy = -393.60672644 ryd estimated scf accuracy < 4.1E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.28E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3206.69 secs total energy = -393.60672644 ryd estimated scf accuracy < 1.1E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.20E-13, avg # of iterations = 3.2 total cpu time spent up to now is 3208.46 secs total energy = -393.60672644 ryd estimated scf accuracy < 1.2E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.28E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3210.38 secs End of self-consistent calculation ! total energy = -393.60672644 ryd estimated scf accuracy < 3.6E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00076595 0.00180714 -0.00003783 atom 2 type 1 force = -0.00065239 -0.00116834 -0.00003899 atom 3 type 1 force = -0.00081688 0.00168706 -0.00014938 atom 4 type 1 force = 0.00097458 -0.00110574 0.00025422 atom 5 type 3 force = 0.00028443 -0.00058601 0.00013654 atom 6 type 3 force = -0.00013973 0.00025596 0.00001884 atom 7 type 3 force = -0.00045294 -0.00086752 0.00006183 atom 8 type 3 force = 0.00040418 -0.00009214 -0.00078742 atom 9 type 4 force = -0.00000264 0.00022867 0.00037835 atom 10 type 4 force = 0.00002617 -0.00103763 -0.00008957 atom 11 type 4 force = -0.00025081 -0.00034313 0.00059081 atom 12 type 4 force = -0.00010541 0.00150275 -0.00048553 atom 13 type 4 force = 0.00015688 0.00028832 -0.00051605 atom 14 type 4 force = -0.00005964 -0.00086797 -0.00001884 atom 15 type 4 force = -0.00001004 -0.00008869 -0.00026434 atom 16 type 4 force = 0.00003633 0.00136076 0.00054695 atom 17 type 2 force = 0.00020502 0.00014040 -0.00018891 atom 18 type 2 force = 0.00022460 -0.00005224 0.00023916 atom 19 type 2 force = 0.00009862 0.00035520 -0.00013263 atom 20 type 2 force = -0.00016750 -0.00017401 0.00006273 atom 21 type 2 force = -0.00028929 -0.00005188 0.00021568 atom 22 type 2 force = -0.00014645 -0.00082510 0.00004452 atom 23 type 2 force = -0.00023919 0.00019483 0.00016491 atom 24 type 2 force = -0.00000017 0.00007143 -0.00007127 atom 25 type 2 force = -0.00017393 0.00034014 0.00021910 atom 26 type 2 force = 0.00023684 -0.00013157 0.00014594 atom 27 type 2 force = 0.00013026 -0.00007279 -0.00015377 atom 28 type 2 force = -0.00003686 -0.00076789 -0.00014505 Total force = 0.004870 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.83 0.00000405 0.00000018 0.00000045 0.60 0.03 0.07 0.00000018 0.00001200 0.00000014 0.03 1.76 0.02 0.00000045 0.00000014 0.00000089 0.07 0.02 0.13 Entering Dynamics; it = 98 time = 0.14084 pico-seconds new lattice vectors (alat unit) : 1.039124171 0.000014738 0.000041220 0.000017733 1.288380533 0.000010357 0.000067742 0.000014146 1.719724702 new unit-cell volume = 2163.3029 (a.u.)^3 new positions in cryst coord C 0.641089434 0.451653308 0.625016931 C 0.858898800 0.548608511 0.124886894 C 0.358769842 0.951547243 0.875056221 C 0.141084963 0.048978519 0.375218056 N 0.863436763 0.584006282 0.625312240 N 0.636640333 0.416218091 0.125347392 N 0.136516441 0.084017056 0.874776767 N 0.363296703 0.916512724 0.374739124 O 0.010388122 0.571785982 0.518198462 O 0.887418797 0.703045286 0.730799889 O 0.489811613 0.428255902 0.018166147 O 0.612659804 0.297229169 0.230898533 O 0.989527338 0.071778217 0.981881652 O 0.112565360 0.203031540 0.769277902 O 0.510224008 0.928302673 0.481875957 O 0.387270813 0.797711452 0.269049027 H 0.584344240 0.427854446 0.741184863 H 0.496282108 0.532911056 0.563372507 H 0.687886486 0.312871286 0.566903516 H 0.915923424 0.572481093 0.241031224 H 0.003582482 0.467426595 0.063185786 H 0.812094781 0.687415072 0.066872050 H 0.415641564 0.927869387 0.758904405 H 0.503526936 0.032733565 0.936775919 H 0.311843160 0.812719592 0.933086842 H 0.084004090 0.072711861 0.259117385 H 0.996415819 0.967854965 0.437055197 H 0.188042406 0.187802117 0.433175623 new positions in cart coord (alat unit) C 0.666221875 0.581919620 1.074888160 C 0.892520692 0.706830951 0.214812162 C 0.372882566 1.225972610 1.504880443 C 0.146631082 0.063110358 0.645278083 N 0.897270726 0.752443896 1.075406545 N 0.661564230 0.536258442 0.215593560 N 0.141918282 0.108260326 1.504381712 N 0.377552023 1.180827807 0.644472597 O 0.010839792 0.736685412 0.891165046 O 0.922200294 0.905813277 1.256818483 O 0.508983911 0.551764044 0.031265397 O 0.636650523 0.382956571 0.397110244 O 1.028309562 0.092506131 1.688607664 O 0.117025098 0.261594424 1.322952953 O 0.530235203 1.196021429 0.828724632 O 0.402454834 1.027765419 0.462714483 H 0.607264019 0.551258436 1.274662435 H 0.515746347 0.686607514 0.968871593 H 0.714843425 0.403115431 0.974949576 H 0.951784648 0.737590405 0.414551034 H 0.003735213 0.602224273 0.108667146 H 0.843884036 0.885665112 0.115042111 H 0.431971058 1.195465716 1.305133395 H 0.523291049 0.042193961 1.611017783 H 0.324121386 1.047109896 1.604673763 H 0.087309523 0.093685450 0.445614784 H 1.035446531 1.246986364 0.751665715 H 0.195432083 0.241969490 0.744952515 Ekin = 0.00077903 Ryd T = 12.0 K Etot = -393.60594741 second order charge density extrapolation NEW K-POINTS 0.2405787 0.1940376 0.1453610 0.5000000 0.2405902 0.1940399 -0.1453832 0.5000000 0.2405842 -0.1940465 0.1453642 0.5000000 0.2405957 -0.1940442 -0.1453800 0.5000000 extrapolated charge 96.08679, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3215.81 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.31E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3218.17 secs total energy = -393.60643119 ryd estimated scf accuracy < 0.00022598 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.35E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3220.53 secs total energy = -393.60673388 ryd estimated scf accuracy < 0.00072926 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.35E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3222.19 secs total energy = -393.60677293 ryd estimated scf accuracy < 0.00009608 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3223.42 secs total energy = -393.60675900 ryd estimated scf accuracy < 0.00004420 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3225.02 secs total energy = -393.60676331 ryd estimated scf accuracy < 0.00000443 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.62E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3226.69 secs total energy = -393.60676349 ryd estimated scf accuracy < 0.00000082 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.55E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3228.43 secs total energy = -393.60676370 ryd estimated scf accuracy < 0.00000003 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.64E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3230.95 secs total energy = -393.60676369 ryd estimated scf accuracy < 0.00000011 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.64E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3232.91 secs total energy = -393.60676369 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.11E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3234.41 secs total energy = -393.60676369 ryd estimated scf accuracy < 3.8E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.01E-12, avg # of iterations = 2.0 total cpu time spent up to now is 3235.88 secs total energy = -393.60676369 ryd estimated scf accuracy < 9.2E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.55E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3237.11 secs total energy = -393.60676369 ryd estimated scf accuracy < 5.6E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.85E-13, avg # of iterations = 2.0 total cpu time spent up to now is 3238.54 secs total energy = -393.60676369 ryd estimated scf accuracy < 1.1E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.16E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3240.39 secs total energy = -393.60676369 ryd estimated scf accuracy < 1.6E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.63E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3242.18 secs End of self-consistent calculation ! total energy = -393.60676369 ryd estimated scf accuracy < 5.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00088398 0.00164088 -0.00040263 atom 2 type 1 force = -0.00077475 -0.00135450 0.00087036 atom 3 type 1 force = -0.00090719 0.00172164 0.00048702 atom 4 type 1 force = 0.00075376 -0.00166712 0.00006043 atom 5 type 3 force = 0.00020674 -0.00041678 0.00013275 atom 6 type 3 force = -0.00033348 0.00016124 0.00002179 atom 7 type 3 force = -0.00040352 -0.00082723 -0.00006559 atom 8 type 3 force = 0.00060957 -0.00006774 -0.00065252 atom 9 type 4 force = 0.00000970 0.00014647 0.00034244 atom 10 type 4 force = 0.00003340 -0.00104900 -0.00004230 atom 11 type 4 force = -0.00015795 -0.00023912 0.00055722 atom 12 type 4 force = -0.00005025 0.00144182 -0.00036709 atom 13 type 4 force = 0.00013901 0.00027832 -0.00046790 atom 14 type 4 force = -0.00005133 -0.00086738 0.00001710 atom 15 type 4 force = -0.00006496 -0.00009773 -0.00031688 atom 16 type 4 force = -0.00003021 0.00139036 0.00055260 atom 17 type 2 force = 0.00014438 0.00008990 -0.00004131 atom 18 type 2 force = 0.00029858 -0.00004146 0.00030269 atom 19 type 2 force = 0.00001807 0.00048785 0.00001724 atom 20 type 2 force = -0.00031548 -0.00024449 -0.00039031 atom 21 type 2 force = 0.00013185 -0.00028830 -0.00004836 atom 22 type 2 force = -0.00025162 -0.00028083 -0.00023302 atom 23 type 2 force = -0.00018003 0.00005998 -0.00003333 atom 24 type 2 force = -0.00019892 -0.00009855 -0.00020555 atom 25 type 2 force = 0.00002005 0.00059178 -0.00004144 atom 26 type 2 force = 0.00014314 -0.00011741 -0.00005206 atom 27 type 2 force = 0.00015575 -0.00003374 -0.00017914 atom 28 type 2 force = 0.00017170 -0.00031885 0.00017780 Total force = 0.005030 Total SCF correction = 0.000006 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.85 0.00000394 -0.00000015 0.00000020 0.58 -0.02 0.03 -0.00000015 0.00001237 0.00000008 -0.02 1.82 0.01 0.00000020 0.00000008 0.00000096 0.03 0.01 0.14 Entering Dynamics; it = 99 time = 0.14230 pico-seconds new lattice vectors (alat unit) : 1.039226623 0.000014575 0.000042154 0.000017536 1.289187974 0.000014212 0.000069276 0.000019412 1.720052324 new unit-cell volume = 2165.2846 (a.u.)^3 new positions in cryst coord C 0.641131304 0.451715173 0.625005146 C 0.858859131 0.548553067 0.124914493 C 0.358735826 0.951598906 0.875067745 C 0.141125999 0.048904518 0.375219880 N 0.863460987 0.583967602 0.625321657 N 0.636625223 0.416223704 0.125347981 N 0.136504496 0.083997329 0.874775497 N 0.363304492 0.916512080 0.374734337 O 0.010389279 0.571799457 0.518222746 O 0.887423728 0.702923837 0.730796225 O 0.489795855 0.428237026 0.018199868 O 0.612655624 0.297326037 0.230879927 O 0.989537699 0.071794775 0.981860620 O 0.112556239 0.202910610 0.769279816 O 0.510216494 0.928293838 0.481854076 O 0.387268756 0.797784160 0.269070851 H 0.584437054 0.427900584 0.741170155 H 0.496327204 0.532906290 0.563400014 H 0.687894339 0.313072493 0.566910380 H 0.915880129 0.572454669 0.240996222 H 0.003595598 0.467412358 0.063181808 H 0.811946462 0.687291989 0.066787263 H 0.415540230 0.927894720 0.758890956 H 0.503494951 0.032719767 0.936756661 H 0.311855051 0.812928320 0.933073316 H 0.084092409 0.072652957 0.259095584 H 0.996476983 0.967844985 0.437012759 H 0.188128380 0.187685457 0.433230508 new positions in cart coord (alat unit) C 0.666331939 0.582367246 1.075075001 C 0.892567548 0.707202960 0.214903465 C 0.372885130 1.226812081 1.505190955 C 0.146688747 0.063056457 0.645404470 N 0.897385206 0.752868734 1.075630668 N 0.661613863 0.536602306 0.215637837 N 0.141921180 0.108307317 1.504666576 N 0.377597732 1.181568921 0.644591008 O 0.010842743 0.737167194 0.891378804 O 0.922297318 0.906228077 1.257055145 O 0.509017662 0.552085516 0.031331459 O 0.636709243 0.383322563 0.397155606 O 1.028423199 0.092590443 1.688894375 O 0.117028291 0.261606491 1.323209165 O 0.530280224 1.196762042 0.828848923 O 0.402492632 1.028504613 0.462843605 H 0.607421394 0.551667192 1.274882166 H 0.515844819 0.687034551 0.969106000 H 0.714922875 0.403630323 0.975148964 H 0.951833747 0.738019702 0.414572856 H 0.003749215 0.602583669 0.108682810 H 0.843813059 0.886061697 0.114921581 H 0.431909315 1.196251502 1.305362857 H 0.523310826 0.042207453 1.611292161 H 0.324166966 1.048040072 1.604959625 H 0.087410294 0.093669574 0.445662538 H 1.035612657 1.247757122 0.751740573 H 0.195541325 0.241972985 0.745189739 Ekin = 0.00079284 Ryd T = 11.9 K Etot = -393.60597086 second order charge density extrapolation NEW K-POINTS 0.2405549 0.1939156 0.1453325 0.5000000 0.2405667 0.1939188 -0.1453563 0.5000000 0.2405603 -0.1939254 0.1453369 0.5000000 0.2405721 -0.1939222 -0.1453519 0.5000000 extrapolated charge 96.08807, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3247.62 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.43E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3249.98 secs total energy = -393.60645338 ryd estimated scf accuracy < 0.00023889 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3252.33 secs total energy = -393.60676837 ryd estimated scf accuracy < 0.00075360 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3253.98 secs total energy = -393.60680526 ryd estimated scf accuracy < 0.00009784 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3255.20 secs total energy = -393.60679497 ryd estimated scf accuracy < 0.00003653 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.81E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3257.03 secs total energy = -393.60680070 ryd estimated scf accuracy < 0.00000288 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.00E-09, avg # of iterations = 1.2 total cpu time spent up to now is 3258.30 secs total energy = -393.60679989 ryd estimated scf accuracy < 0.00000211 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.20E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3259.88 secs total energy = -393.60680001 ryd estimated scf accuracy < 0.00000022 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3261.95 secs total energy = -393.60680011 ryd estimated scf accuracy < 0.00000017 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.80E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3263.33 secs total energy = -393.60680010 ryd estimated scf accuracy < 0.00000006 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.74E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3264.98 secs total energy = -393.60680010 ryd estimated scf accuracy < 4.0E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.20E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3266.61 secs total energy = -393.60680010 ryd estimated scf accuracy < 2.9E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.02E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3268.07 secs total energy = -393.60680010 ryd estimated scf accuracy < 1.0E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.08E-12, avg # of iterations = 2.0 total cpu time spent up to now is 3269.58 secs total energy = -393.60680010 ryd estimated scf accuracy < 1.6E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.70E-13, avg # of iterations = 3.5 total cpu time spent up to now is 3271.50 secs total energy = -393.60680010 ryd estimated scf accuracy < 1.6E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.68E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3273.39 secs End of self-consistent calculation ! total energy = -393.60680010 ryd estimated scf accuracy < 9.8E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00084763 0.00183052 0.00009561 atom 2 type 1 force = -0.00080986 -0.00090618 -0.00050229 atom 3 type 1 force = -0.00073094 0.00213570 -0.00029731 atom 4 type 1 force = 0.00100938 -0.00089695 -0.00014964 atom 5 type 3 force = 0.00018578 -0.00025815 0.00006787 atom 6 type 3 force = -0.00025304 0.00022668 0.00009593 atom 7 type 3 force = -0.00035331 -0.00082377 -0.00007663 atom 8 type 3 force = 0.00065857 -0.00003759 -0.00050363 atom 9 type 4 force = 0.00003915 0.00008194 0.00031356 atom 10 type 4 force = 0.00003815 -0.00105402 0.00000471 atom 11 type 4 force = -0.00014684 -0.00016305 0.00042588 atom 12 type 4 force = -0.00005417 0.00126378 -0.00016535 atom 13 type 4 force = 0.00008396 0.00024527 -0.00038734 atom 14 type 4 force = -0.00003640 -0.00083839 -0.00001103 atom 15 type 4 force = -0.00006279 -0.00010060 -0.00032854 atom 16 type 4 force = -0.00002806 0.00132348 0.00045973 atom 17 type 2 force = 0.00013858 0.00010483 -0.00018836 atom 18 type 2 force = 0.00020001 0.00008210 0.00023849 atom 19 type 2 force = 0.00014236 0.00008243 -0.00020992 atom 20 type 2 force = -0.00026476 -0.00017547 -0.00004635 atom 21 type 2 force = -0.00027461 -0.00001694 0.00027111 atom 22 type 2 force = 0.00005484 -0.00103679 0.00031879 atom 23 type 2 force = -0.00023492 0.00013954 0.00039436 atom 24 type 2 force = -0.00013283 -0.00002036 -0.00021465 atom 25 type 2 force = -0.00018076 0.00003333 0.00027776 atom 26 type 2 force = 0.00023371 -0.00012990 0.00038708 atom 27 type 2 force = -0.00004328 -0.00015868 -0.00005624 atom 28 type 2 force = -0.00002554 -0.00093277 -0.00021358 Total force = 0.004888 Total SCF correction = 0.000007 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.79 0.00000369 0.00000023 -0.00000006 0.54 0.03 -0.01 0.00000023 0.00001211 -0.00000026 0.03 1.78 -0.04 -0.00000006 -0.00000026 0.00000034 -0.01 -0.04 0.05 Entering Dynamics; it = 100 time = 0.14375 pico-seconds new lattice vectors (alat unit) : 1.039333357 0.000014800 0.000041936 0.000017808 1.290006783 0.000011261 0.000068917 0.000015381 1.720380191 new unit-cell volume = 2167.2954 (a.u.)^3 new positions in cryst coord C 0.641174347 0.451789959 0.625008518 C 0.858819355 0.548518120 0.124898406 C 0.358708277 0.951664536 0.875060247 C 0.141202426 0.048851715 0.375212883 N 0.863494431 0.583931414 0.625328936 N 0.636612388 0.416233062 0.125350997 N 0.136491340 0.083972620 0.874773760 N 0.363317907 0.916511496 0.374728273 O 0.010394739 0.571808181 0.518248831 O 0.887429563 0.702797440 0.730796740 O 0.489775675 0.428219500 0.018234994 O 0.612649956 0.297430497 0.230869695 O 0.989545703 0.071813460 0.981838247 O 0.112549323 0.202785707 0.769278514 O 0.510209158 0.928284540 0.481830931 O 0.387266617 0.797864391 0.269091898 H 0.584498779 0.427938232 0.741117918 H 0.496383064 0.532926919 0.563440759 H 0.687946177 0.313089545 0.566863755 H 0.915802607 0.572413826 0.240991320 H 0.003575856 0.467415223 0.063192792 H 0.811960882 0.687138591 0.066825849 H 0.415500145 0.927914479 0.758934909 H 0.503459266 0.032716307 0.936720699 H 0.311838328 0.812922882 0.933088946 H 0.084130041 0.072636702 0.259136090 H 0.996465447 0.967818821 0.437007456 H 0.188119853 0.187521110 0.433199759 new positions in cart coord (alat unit) C 0.666445005 0.582831214 1.075284249 C 0.892617979 0.707606728 0.214914936 C 0.372894731 1.227672475 1.505462075 C 0.146783120 0.063026905 0.645515283 N 0.897512060 0.753297883 1.075846301 N 0.661668541 0.536954824 0.215682757 N 0.141921785 0.108340725 1.504950118 N 0.377650566 1.182317187 0.644700655 O 0.010849498 0.737644557 0.891591898 O 0.922398026 0.906637839 1.257293365 O 0.509049079 0.552413589 0.031396483 O 0.636768743 0.383699978 0.397212691 O 1.028536802 0.092669598 1.689177376 O 0.117032893 0.261608436 1.323458520 O 0.530327134 1.197508316 0.828964239 O 0.402531866 1.029260347 0.462965596 H 0.607547774 0.552063272 1.275033916 H 0.515955798 0.687495353 0.969359138 H 0.715050052 0.403906538 0.975253550 H 0.951851000 0.738434979 0.414641545 H 0.003729185 0.602969833 0.108721041 H 0.843914871 0.886426488 0.115007655 H 0.431911988 1.197033795 1.305684457 H 0.523327147 0.042226117 1.611537217 H 0.324182758 1.048694999 1.605289972 H 0.087458311 0.093707069 0.445816942 H 1.035707130 1.248514314 0.751871657 H 0.195552433 0.241912951 0.745278286 Ekin = 0.00081730 Ryd T = 11.8 K Etot = -393.60598280 second order charge density extrapolation NEW K-POINTS 0.2405302 0.1937928 0.1453053 0.5000000 0.2405419 0.1937954 -0.1453281 0.5000000 0.2405357 -0.1938020 0.1453088 0.5000000 0.2405474 -0.1937995 -0.1453246 0.5000000 extrapolated charge 96.08921, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3278.81 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.56E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3281.17 secs total energy = -393.60647274 ryd estimated scf accuracy < 0.00025218 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.63E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3283.52 secs total energy = -393.60679983 ryd estimated scf accuracy < 0.00078625 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.63E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3285.17 secs total energy = -393.60683927 ryd estimated scf accuracy < 0.00010036 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3286.39 secs total energy = -393.60682926 ryd estimated scf accuracy < 0.00003705 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.86E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3288.21 secs total energy = -393.60683502 ryd estimated scf accuracy < 0.00000317 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.30E-09, avg # of iterations = 1.0 total cpu time spent up to now is 3289.44 secs total energy = -393.60683420 ryd estimated scf accuracy < 0.00000238 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3290.91 secs total energy = -393.60683418 ryd estimated scf accuracy < 0.00000039 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.03E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3292.92 secs total energy = -393.60683437 ryd estimated scf accuracy < 0.00000018 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 1.0 total cpu time spent up to now is 3294.14 secs total energy = -393.60683431 ryd estimated scf accuracy < 0.00000014 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3295.67 secs total energy = -393.60683433 ryd estimated scf accuracy < 0.00000001 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.42E-11, avg # of iterations = 2.8 total cpu time spent up to now is 3297.29 secs total energy = -393.60683433 ryd estimated scf accuracy < 5.3E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.48E-12, avg # of iterations = 2.0 total cpu time spent up to now is 3298.63 secs total energy = -393.60683433 ryd estimated scf accuracy < 2.7E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.78E-12, avg # of iterations = 2.5 total cpu time spent up to now is 3300.10 secs total energy = -393.60683433 ryd estimated scf accuracy < 6.4E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.63E-13, avg # of iterations = 4.0 total cpu time spent up to now is 3302.13 secs total energy = -393.60683433 ryd estimated scf accuracy < 5.2E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.42E-13, avg # of iterations = 4.0 total cpu time spent up to now is 3303.75 secs total energy = -393.60683433 ryd estimated scf accuracy < 3.3E-11 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.44E-14, avg # of iterations = 3.0 total cpu time spent up to now is 3305.58 secs End of self-consistent calculation ! total energy = -393.60683433 ryd estimated scf accuracy < 1.6E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00129527 0.00054296 -0.00077438 atom 2 type 1 force = -0.00053979 -0.00144654 0.00008021 atom 3 type 1 force = -0.00112937 0.00092114 0.00047965 atom 4 type 1 force = 0.00033267 -0.00146699 0.00010794 atom 5 type 3 force = 0.00009273 -0.00020068 0.00011201 atom 6 type 3 force = -0.00027269 0.00035351 0.00002165 atom 7 type 3 force = -0.00032638 -0.00082320 -0.00017283 atom 8 type 3 force = 0.00065528 0.00014916 -0.00039421 atom 9 type 4 force = 0.00009717 0.00004474 0.00024660 atom 10 type 4 force = 0.00007127 -0.00101762 0.00004506 atom 11 type 4 force = -0.00013857 -0.00011566 0.00034677 atom 12 type 4 force = 0.00001798 0.00120601 -0.00008076 atom 13 type 4 force = 0.00007366 0.00019715 -0.00032797 atom 14 type 4 force = -0.00002263 -0.00082916 -0.00000611 atom 15 type 4 force = -0.00003462 -0.00010785 -0.00028907 atom 16 type 4 force = -0.00002262 0.00118152 0.00030882 atom 17 type 2 force = 0.00007488 0.00008325 0.00013989 atom 18 type 2 force = 0.00012358 0.00014387 0.00013175 atom 19 type 2 force = -0.00017742 0.00129056 0.00041461 atom 20 type 2 force = -0.00030590 -0.00023548 -0.00032940 atom 21 type 2 force = -0.00036916 0.00005356 0.00034472 atom 22 type 2 force = -0.00013939 -0.00062980 0.00001765 atom 23 type 2 force = -0.00019767 0.00017417 0.00011758 atom 24 type 2 force = -0.00005848 0.00003649 -0.00012209 atom 25 type 2 force = 0.00007639 0.00120443 -0.00028063 atom 26 type 2 force = 0.00024274 -0.00018701 0.00022817 atom 27 type 2 force = 0.00042768 0.00014015 -0.00037622 atom 28 type 2 force = 0.00015335 -0.00066269 0.00001060 Total force = 0.004681 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.69 0.00000320 0.00000005 0.00000061 0.47 0.01 0.09 0.00000005 0.00001038 -0.00000022 0.01 1.53 -0.03 0.00000061 -0.00000022 0.00000058 0.09 -0.03 0.09 Entering Dynamics; it = 101 time = 0.14520 pico-seconds new lattice vectors (alat unit) : 1.039443809 0.000015070 0.000042421 0.000018132 1.290835344 0.000011103 0.000069714 0.000015165 1.720708471 new unit-cell volume = 2169.3318 (a.u.)^3 new positions in cryst coord C 0.641235881 0.451808576 0.624985775 C 0.858796992 0.548468622 0.124900961 C 0.358650416 0.951700350 0.875075617 C 0.141221681 0.048779551 0.375217090 N 0.863515692 0.583895373 0.625344638 N 0.636599990 0.416246039 0.125351532 N 0.136477013 0.083943624 0.874769099 N 0.363336105 0.916515012 0.374721739 O 0.010411207 0.571813936 0.518273719 O 0.887441315 0.702666789 0.730801246 O 0.489751554 0.428203887 0.018271217 O 0.612652145 0.297541063 0.230864135 O 0.989554615 0.071832240 0.981814370 O 0.112544844 0.202656852 0.769277792 O 0.510204446 0.928272819 0.481807058 O 0.387264502 0.797952007 0.269109195 H 0.584501353 0.427941155 0.741125178 H 0.496439449 0.532981650 0.563476784 H 0.687928144 0.313180690 0.566888021 H 0.915729293 0.572368118 0.240941289 H 0.003520613 0.467422403 0.063223807 H 0.811903061 0.686945714 0.066827042 H 0.415431116 0.927964257 0.758957188 H 0.503426826 0.032733997 0.936679206 H 0.311847709 0.813004753 0.933071872 H 0.084201107 0.072592003 0.259174779 H 0.996499210 0.967829626 0.436990429 H 0.188182656 0.187316982 0.433204490 new positions in cart coord (alat unit) C 0.666580429 0.583229619 1.075450535 C 0.892689869 0.707997519 0.214960661 C 0.372875216 1.228507124 1.505775807 C 0.146819045 0.062974187 0.645645758 N 0.897630222 0.753735281 1.076078930 N 0.661726205 0.537316593 0.215725070 N 0.141922692 0.108372719 1.505229320 N 0.377710206 1.183081128 0.644812460 O 0.010868364 0.738125655 0.891804769 O 0.922509069 0.907051582 1.257541342 O 0.509078259 0.552748369 0.031464968 O 0.636838969 0.384089254 0.397279166 O 1.028656167 0.092753395 1.689459079 O 0.117041346 0.261609989 1.323709837 O 0.530379273 1.198262359 0.829081435 O 0.402572918 1.030034571 0.463083758 H 0.607615740 0.552421615 1.275289918 H 0.516069859 0.688007578 0.969606252 H 0.715107849 0.404283667 0.975481679 H 0.951876320 0.738850451 0.414634917 H 0.003672363 0.603366371 0.108795080 H 0.843944725 0.886747055 0.115031927 H 0.431887038 1.197866831 1.305971988 H 0.523349791 0.042275992 1.611773563 H 0.324227960 1.049474119 1.605566930 H 0.087541704 0.093709523 0.445968615 H 1.035852948 1.249330332 0.751986150 H 0.195638894 0.241804787 0.745428699 Ekin = 0.00083315 Ryd T = 11.7 K Etot = -393.60600118 second order charge density extrapolation NEW K-POINTS 0.2405045 0.1936684 0.1452775 0.5000000 0.2405164 0.1936709 -0.1453004 0.5000000 0.2405101 -0.1936777 0.1452810 0.5000000 0.2405220 -0.1936752 -0.1452970 0.5000000 extrapolated charge 96.09015, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3311.08 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.52E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3313.46 secs total energy = -393.60650944 ryd estimated scf accuracy < 0.00024651 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.57E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3315.80 secs total energy = -393.60683604 ryd estimated scf accuracy < 0.00079517 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3317.45 secs total energy = -393.60688653 ryd estimated scf accuracy < 0.00010330 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3318.67 secs total energy = -393.60687205 ryd estimated scf accuracy < 0.00006255 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.52E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3319.89 secs total energy = -393.60686247 ryd estimated scf accuracy < 0.00002214 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3321.89 secs total energy = -393.60687011 ryd estimated scf accuracy < 0.00000081 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.49E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3323.41 secs total energy = -393.60686985 ryd estimated scf accuracy < 0.00000133 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.49E-10, avg # of iterations = 1.0 total cpu time spent up to now is 3324.64 secs total energy = -393.60686962 ryd estimated scf accuracy < 0.00000057 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.96E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3326.29 secs total energy = -393.60686971 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.58E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3328.29 secs total energy = -393.60686971 ryd estimated scf accuracy < 5.6E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.87E-12, avg # of iterations = 3.5 total cpu time spent up to now is 3330.42 secs total energy = -393.60686971 ryd estimated scf accuracy < 4.4E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.59E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3332.04 secs total energy = -393.60686971 ryd estimated scf accuracy < 9.0E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.37E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3333.79 secs total energy = -393.60686971 ryd estimated scf accuracy < 4.8E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.95E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3335.90 secs total energy = -393.60686971 ryd estimated scf accuracy < 3.1E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.28E-13, avg # of iterations = 4.0 total cpu time spent up to now is 3337.60 secs total energy = -393.60686971 ryd estimated scf accuracy < 8.4E-11 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.80E-14, avg # of iterations = 3.0 total cpu time spent up to now is 3339.30 secs End of self-consistent calculation ! total energy = -393.60686971 ryd estimated scf accuracy < 2.9E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00083089 0.00080025 0.00008003 atom 2 type 1 force = -0.00084643 -0.00168908 -0.00014700 atom 3 type 1 force = -0.00093803 0.00089938 0.00024054 atom 4 type 1 force = 0.00058451 -0.00152952 0.00011911 atom 5 type 3 force = 0.00028157 -0.00033126 -0.00010627 atom 6 type 3 force = -0.00025445 0.00035820 0.00011982 atom 7 type 3 force = -0.00034988 -0.00086486 -0.00015370 atom 8 type 3 force = 0.00050493 0.00020985 -0.00026682 atom 9 type 4 force = -0.00003556 0.00004621 0.00038474 atom 10 type 4 force = 0.00000763 -0.00100725 0.00007223 atom 11 type 4 force = -0.00009410 -0.00005647 0.00028006 atom 12 type 4 force = 0.00003802 0.00115828 -0.00004734 atom 13 type 4 force = 0.00001382 0.00016167 -0.00024471 atom 14 type 4 force = 0.00001855 -0.00081367 -0.00003260 atom 15 type 4 force = -0.00000490 -0.00008469 -0.00027083 atom 16 type 4 force = 0.00001453 0.00107287 0.00017016 atom 17 type 2 force = 0.00029894 0.00021224 -0.00050435 atom 18 type 2 force = 0.00025019 -0.00002679 0.00016527 atom 19 type 2 force = -0.00006874 0.00121748 0.00023397 atom 20 type 2 force = -0.00019722 -0.00017835 0.00004581 atom 21 type 2 force = -0.00022142 -0.00003564 0.00025117 atom 22 type 2 force = -0.00017041 -0.00038269 -0.00010232 atom 23 type 2 force = -0.00023615 0.00018685 0.00023618 atom 24 type 2 force = -0.00012877 -0.00003490 -0.00010555 atom 25 type 2 force = 0.00003690 0.00135258 -0.00025973 atom 26 type 2 force = 0.00017270 -0.00017381 0.00006662 atom 27 type 2 force = 0.00032277 0.00002247 -0.00031186 atom 28 type 2 force = 0.00017011 -0.00048935 0.00008736 Total force = 0.004546 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.67 0.00000288 -0.00000009 0.00000071 0.42 -0.01 0.11 -0.00000009 0.00001031 0.00000003 -0.01 1.52 0.00 0.00000071 0.00000003 0.00000057 0.11 0.00 0.08 Entering Dynamics; it = 102 time = 0.14665 pico-seconds new lattice vectors (alat unit) : 1.039557607 0.000014892 0.000043470 0.000017918 1.291673605 0.000011118 0.000071439 0.000015186 1.721037158 new unit-cell volume = 2171.3929 (a.u.)^3 new positions in cryst coord C 0.641283460 0.451846136 0.624989345 C 0.858761065 0.548411616 0.124897042 C 0.358588817 0.951747765 0.875084971 C 0.141259257 0.048701742 0.375221672 N 0.863543079 0.583870114 0.625338192 N 0.636587134 0.416260531 0.125355268 N 0.136459885 0.083909784 0.874764582 N 0.363357309 0.916522198 0.374715012 O 0.010407120 0.571817867 0.518299024 O 0.887442500 0.702531598 0.730808748 O 0.489729933 0.428194151 0.018309948 O 0.612657013 0.297657189 0.230860544 O 0.989556803 0.071853204 0.981790067 O 0.112548838 0.202524540 0.769273632 O 0.510203740 0.928262574 0.481781731 O 0.387266164 0.798046128 0.269120450 H 0.584525063 0.427954318 0.741098432 H 0.496524610 0.532972015 0.563510247 H 0.687916548 0.313369720 0.566913683 H 0.915655162 0.572313832 0.240955665 H 0.003451575 0.467411957 0.063271816 H 0.811791694 0.686750075 0.066785636 H 0.415349815 0.928015597 0.759007083 H 0.503366641 0.032720067 0.936650186 H 0.311853388 0.813192842 0.933045226 H 0.084287969 0.072521150 0.259193650 H 0.996561982 0.967831676 0.436953441 H 0.188283946 0.187086804 0.433236584 new positions in cart coord (alat unit) C 0.666703844 0.583656769 1.075662786 C 0.892750347 0.708383495 0.214995879 C 0.372853300 1.229366096 1.506079921 C 0.146874813 0.062914556 0.645777122 N 0.897757912 0.754191971 1.076274294 N 0.661785411 0.537684124 0.215773375 N 0.141921907 0.108399369 1.505509215 N 0.377774046 1.183858633 0.644924444 O 0.010866073 0.738610072 0.892018689 O 0.922612397 0.907465835 1.257795399 O 0.509111458 0.553094654 0.031538150 O 0.636914084 0.384488564 0.397349516 O 1.028772728 0.092840533 1.689741001 O 0.117059585 0.261608961 1.323955649 O 0.530437229 1.199027179 0.829196761 O 0.402619011 1.030824972 0.463192002 H 0.607708087 0.552797256 1.275488106 H 0.516215742 0.688441836 0.969849583 H 0.715174995 0.404790250 0.975712902 H 0.951903758 0.739259966 0.414739820 H 0.003601006 0.603744700 0.108898493 H 0.843921308 0.887070049 0.114983486 H 0.431850911 1.198710963 1.306307766 H 0.523346120 0.042285367 1.612032019 H 0.324270788 1.050398542 1.605828102 H 0.087642015 0.093678846 0.446086374 H 1.036032146 1.250144106 0.752067190 H 0.195766311 0.241664470 0.745626524 Ekin = 0.00085522 Ryd T = 11.7 K Etot = -393.60601450 second order charge density extrapolation NEW K-POINTS 0.2404781 0.1935428 0.1452496 0.5000000 0.2404902 0.1935453 -0.1452729 0.5000000 0.2404836 -0.1935519 0.1452530 0.5000000 0.2404958 -0.1935494 -0.1452695 0.5000000 extrapolated charge 96.09104, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3344.73 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.53E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3347.11 secs total energy = -393.60654404 ryd estimated scf accuracy < 0.00024745 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.58E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3349.47 secs total energy = -393.60687519 ryd estimated scf accuracy < 0.00080636 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.58E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3351.12 secs total energy = -393.60692452 ryd estimated scf accuracy < 0.00010588 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3352.34 secs total energy = -393.60690731 ryd estimated scf accuracy < 0.00006129 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.38E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3353.69 secs total energy = -393.60690506 ryd estimated scf accuracy < 0.00001415 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3355.57 secs total energy = -393.60690838 ryd estimated scf accuracy < 0.00000032 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.35E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3357.73 secs total energy = -393.60690862 ryd estimated scf accuracy < 0.00000035 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.35E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3359.19 secs total energy = -393.60690842 ryd estimated scf accuracy < 0.00000044 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.35E-10, avg # of iterations = 2.5 total cpu time spent up to now is 3360.91 secs total energy = -393.60690847 ryd estimated scf accuracy < 0.00000003 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.70E-11, avg # of iterations = 3.5 total cpu time spent up to now is 3362.79 secs total energy = -393.60690848 ryd estimated scf accuracy < 6.5E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.73E-12, avg # of iterations = 4.0 total cpu time spent up to now is 3364.53 secs total energy = -393.60690848 ryd estimated scf accuracy < 1.1E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.18E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3366.22 secs total energy = -393.60690848 ryd estimated scf accuracy < 3.8E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.92E-13, avg # of iterations = 2.8 total cpu time spent up to now is 3367.82 secs total energy = -393.60690848 ryd estimated scf accuracy < 1.6E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.65E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3369.58 secs total energy = -393.60690848 ryd estimated scf accuracy < 8.6E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.98E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3371.63 secs total energy = -393.60690848 ryd estimated scf accuracy < 6.9E-11 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.22E-14, avg # of iterations = 3.0 total cpu time spent up to now is 3373.27 secs End of self-consistent calculation ! total energy = -393.60690848 ryd estimated scf accuracy < 6.4E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00078563 0.00122244 0.00036336 atom 2 type 1 force = -0.00105639 -0.00155605 0.00026903 atom 3 type 1 force = -0.00082429 0.00131843 0.00005643 atom 4 type 1 force = 0.00086116 -0.00148951 -0.00008903 atom 5 type 3 force = 0.00005773 -0.00037367 0.00030855 atom 6 type 3 force = -0.00025971 0.00035656 0.00015946 atom 7 type 3 force = -0.00037434 -0.00077504 -0.00019849 atom 8 type 3 force = 0.00042580 0.00017932 -0.00019132 atom 9 type 4 force = 0.00010711 0.00005773 0.00019346 atom 10 type 4 force = 0.00003888 -0.00101505 -0.00005287 atom 11 type 4 force = -0.00008244 -0.00002163 0.00021050 atom 12 type 4 force = 0.00003113 0.00105787 0.00003599 atom 13 type 4 force = -0.00001633 0.00011122 -0.00019068 atom 14 type 4 force = 0.00002017 -0.00081875 -0.00001996 atom 15 type 4 force = 0.00002989 -0.00006990 -0.00025187 atom 16 type 4 force = 0.00005140 0.00098824 0.00007815 atom 17 type 2 force = 0.00035601 0.00026815 -0.00049597 atom 18 type 2 force = 0.00010309 0.00006459 0.00007734 atom 19 type 2 force = 0.00011833 0.00072104 -0.00006512 atom 20 type 2 force = -0.00029697 -0.00016754 -0.00034889 atom 21 type 2 force = -0.00000669 -0.00015053 0.00010811 atom 22 type 2 force = -0.00007615 -0.00036632 -0.00003229 atom 23 type 2 force = -0.00017166 0.00016073 0.00001731 atom 24 type 2 force = -0.00006681 0.00004128 -0.00004061 atom 25 type 2 force = -0.00015715 0.00085796 0.00005219 atom 26 type 2 force = 0.00016077 -0.00012284 0.00010651 atom 27 type 2 force = 0.00010500 -0.00015776 -0.00015908 atom 28 type 2 force = 0.00013682 -0.00032096 0.00009979 Total force = 0.004388 Total SCF correction = 0.000007 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.76 0.00000330 -0.00000018 0.00000016 0.49 -0.03 0.02 -0.00000018 0.00001139 0.00000003 -0.03 1.68 0.00 0.00000016 0.00000003 0.00000088 0.02 0.00 0.13 Entering Dynamics; it = 103 time = 0.14810 pico-seconds new lattice vectors (alat unit) : 1.039675242 0.000014719 0.000044646 0.000017710 1.292522588 0.000011138 0.000073372 0.000015213 1.721366470 new unit-cell volume = 2173.4817 (a.u.)^3 new positions in cryst coord C 0.641323399 0.451896433 0.625000756 C 0.858709286 0.548351142 0.124905321 C 0.358538291 0.951813084 0.875086895 C 0.141317808 0.048621598 0.375217849 N 0.863545557 0.583855831 0.625347472 N 0.636572596 0.416276449 0.125360682 N 0.136437681 0.083873261 0.874757454 N 0.363382024 0.916530506 0.374708343 O 0.010424389 0.571825157 0.518317309 O 0.887449382 0.702392765 0.730802958 O 0.489704364 0.428189386 0.018348960 O 0.612661536 0.297778016 0.230863810 O 0.989553067 0.071872368 0.981764407 O 0.112553168 0.202388357 0.769271092 O 0.510208963 0.928253226 0.481755662 O 0.387272778 0.798145345 0.269126352 H 0.584587696 0.427992402 0.741046597 H 0.496594279 0.533009689 0.563542001 H 0.687968564 0.313602377 0.566894447 H 0.915597188 0.572288518 0.240911799 H 0.003452304 0.467360128 0.063297527 H 0.811731589 0.686513163 0.066770621 H 0.415254115 0.928087801 0.759010745 H 0.503315987 0.032746939 0.936631902 H 0.311793114 0.813436434 0.933059754 H 0.084390002 0.072459526 0.259234945 H 0.996596387 0.967783467 0.436920252 H 0.188413743 0.186845638 0.433294092 new positions in cart coord (alat unit) C 0.666821921 0.584105294 1.075889012 C 0.892797660 0.708770777 0.215052278 C 0.372844448 1.230258501 1.506371849 C 0.146953018 0.062852302 0.645894276 N 0.897863159 0.754669074 1.076497228 N 0.661845337 0.538057990 0.215824732 N 0.141916548 0.108423400 1.505785176 N 0.377843018 1.184647431 0.645036809 O 0.010886136 0.739104970 0.892220872 O 0.922725210 0.907882695 1.258027154 O 0.509142433 0.553451941 0.031611917 O 0.636991243 0.384897342 0.397431891 O 1.028887132 0.092926160 1.690021312 O 0.117078770 0.261604883 1.324204743 O 0.530503414 1.199803101 0.829311162 O 0.402671801 1.031630681 0.463291258 H 0.607843306 0.553209725 1.275643632 H 0.516347565 0.688942945 0.970090413 H 0.715311032 0.405356907 0.975867302 H 0.951951539 0.739712977 0.414744745 H 0.003602196 0.604074536 0.108963601 H 0.843954294 0.887346734 0.114980595 H 0.431801549 1.199592105 1.306564524 H 0.523354473 0.042347815 1.612309587 H 0.324246448 1.051403749 1.606160755 H 0.087758499 0.093660760 0.446242917 H 1.036185787 1.250903307 0.752155146 H 0.195924204 0.241511573 0.745868415 Ekin = 0.00088843 Ryd T = 11.6 K Etot = -393.60602004 second order charge density extrapolation NEW K-POINTS 0.2404507 0.1934157 0.1452215 0.5000000 0.2404632 0.1934182 -0.1452454 0.5000000 0.2404562 -0.1934248 0.1452249 0.5000000 0.2404687 -0.1934223 -0.1452420 0.5000000 extrapolated charge 96.09229, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3378.69 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.62E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3381.07 secs total energy = -393.60657131 ryd estimated scf accuracy < 0.00025594 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3383.42 secs total energy = -393.60691431 ryd estimated scf accuracy < 0.00082709 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3385.09 secs total energy = -393.60696088 ryd estimated scf accuracy < 0.00010896 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3386.32 secs total energy = -393.60694655 ryd estimated scf accuracy < 0.00005486 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.71E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3387.74 secs total energy = -393.60694728 ryd estimated scf accuracy < 0.00001144 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3389.26 secs total energy = -393.60694750 ryd estimated scf accuracy < 0.00000194 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3391.14 secs total energy = -393.60694812 ryd estimated scf accuracy < 0.00000006 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.68E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3393.23 secs total energy = -393.60694809 ryd estimated scf accuracy < 0.00000013 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.68E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3394.93 secs total energy = -393.60694810 ryd estimated scf accuracy < 8.0E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.38E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3396.65 secs total energy = -393.60694811 ryd estimated scf accuracy < 1.4E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.44E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3398.21 secs total energy = -393.60694811 ryd estimated scf accuracy < 1.0E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.08E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3399.67 secs total energy = -393.60694811 ryd estimated scf accuracy < 3.3E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.40E-13, avg # of iterations = 2.2 total cpu time spent up to now is 3401.04 secs total energy = -393.60694811 ryd estimated scf accuracy < 1.5E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.57E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3402.83 secs total energy = -393.60694811 ryd estimated scf accuracy < 1.5E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.60E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3404.87 secs End of self-consistent calculation ! total energy = -393.60694811 ryd estimated scf accuracy < 9.6E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00082575 0.00172119 -0.00004296 atom 2 type 1 force = -0.00071641 -0.00214404 -0.00013573 atom 3 type 1 force = -0.00066066 0.00169712 -0.00020346 atom 4 type 1 force = 0.00087910 -0.00160593 0.00035268 atom 5 type 3 force = 0.00032547 -0.00061901 -0.00007449 atom 6 type 3 force = -0.00028854 0.00035857 0.00026522 atom 7 type 3 force = -0.00036636 -0.00062067 -0.00020337 atom 8 type 3 force = 0.00039407 0.00011282 -0.00019160 atom 9 type 4 force = -0.00017477 0.00006501 0.00042957 atom 10 type 4 force = 0.00006080 -0.00073787 0.00020384 atom 11 type 4 force = -0.00002537 -0.00000833 0.00018179 atom 12 type 4 force = 0.00001328 0.00097111 0.00006113 atom 13 type 4 force = -0.00002853 0.00004224 -0.00015420 atom 14 type 4 force = -0.00002565 -0.00075448 -0.00007806 atom 15 type 4 force = 0.00004969 -0.00006944 -0.00023958 atom 16 type 4 force = 0.00009150 0.00091191 0.00002533 atom 17 type 2 force = 0.00025346 0.00019521 -0.00007551 atom 18 type 2 force = 0.00009373 0.00001593 0.00011168 atom 19 type 2 force = 0.00018178 0.00034100 -0.00022755 atom 20 type 2 force = -0.00026144 -0.00014439 -0.00008737 atom 21 type 2 force = -0.00033192 0.00008042 0.00033475 atom 22 type 2 force = -0.00013350 0.00001067 -0.00022046 atom 23 type 2 force = -0.00017437 0.00013398 0.00018631 atom 24 type 2 force = -0.00011848 0.00001718 -0.00010748 atom 25 type 2 force = -0.00021905 0.00039573 0.00023828 atom 26 type 2 force = 0.00008718 -0.00002570 -0.00014526 atom 27 type 2 force = 0.00022899 -0.00007956 -0.00024202 atom 28 type 2 force = 0.00004023 -0.00026064 0.00003853 Total force = 0.004665 Total SCF correction = 0.000008 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.82 0.00000275 -0.00000029 0.00000049 0.40 -0.04 0.07 -0.00000029 0.00001257 -0.00000021 -0.04 1.85 -0.03 0.00000049 -0.00000021 0.00000149 0.07 -0.03 0.22 Entering Dynamics; it = 104 time = 0.14956 pico-seconds new lattice vectors (alat unit) : 1.039796075 0.000014262 0.000046214 0.000017160 1.293383409 0.000011121 0.000075949 0.000015189 1.721696832 new unit-cell volume = 2175.5995 (a.u.)^3 new positions in cryst coord C 0.641361625 0.451960645 0.624999197 C 0.858676628 0.548271115 0.124901177 C 0.358499605 0.951893385 0.875079427 C 0.141378034 0.048533790 0.375232835 N 0.863554933 0.583841810 0.625345935 N 0.636556582 0.416292272 0.125369625 N 0.136409584 0.083835584 0.874748040 N 0.363409835 0.916536753 0.374700173 O 0.010414707 0.571827876 0.518331285 O 0.887463274 0.702264016 0.730831410 O 0.489695061 0.428187228 0.018390062 O 0.612663693 0.297903216 0.230869921 O 0.989544494 0.071881298 0.981736809 O 0.112546936 0.202250203 0.769259800 O 0.510218132 0.928243290 0.481729242 O 0.387286058 0.798248510 0.269128484 H 0.584687322 0.428053981 0.741032526 H 0.496660194 0.533017722 0.563589869 H 0.688092848 0.313781264 0.566799668 H 0.915500724 0.572245836 0.240894812 H 0.003407155 0.467370985 0.063324033 H 0.811701287 0.686520658 0.066739474 H 0.415175676 0.928135488 0.759063036 H 0.503259769 0.032752907 0.936600910 H 0.311652663 0.813630940 0.933153196 H 0.084398245 0.072458631 0.259222976 H 0.996669682 0.967764776 0.436873958 H 0.188465955 0.186568636 0.433324531 new positions in cart coord (alat unit) C 0.666940524 0.584577041 1.076093804 C 0.892867482 0.709138907 0.215087742 C 0.372849278 1.231181516 1.506648631 C 0.147033656 0.062780515 0.646044256 N 0.897978543 0.755153125 1.076702517 N 0.661905701 0.538436501 0.215882533 N 0.141906025 0.108446786 1.506058166 N 0.377916306 1.185444305 0.645147089 O 0.010878351 0.739600709 0.892416172 O 0.922848386 0.908320384 1.258318946 O 0.509191747 0.553817520 0.031689505 O 0.637067950 0.385315322 0.397519638 O 1.029000276 0.092999104 1.690299685 O 0.117087758 0.261600347 1.324439611 O 0.530575327 1.200589064 0.829425612 O 0.402732661 1.032450990 0.463384434 H 0.608019209 0.553657511 1.275865133 H 0.516477271 0.689411922 0.970359773 H 0.715524675 0.405857904 0.975892483 H 0.951962176 0.740149986 0.414796508 H 0.003555576 0.604490888 0.109030142 H 0.844020662 0.887947020 0.114950288 H 0.431771616 1.200452492 1.306905933 H 0.523359228 0.042383470 1.612566442 H 0.324140050 1.052355378 1.606630353 H 0.087777895 0.093721932 0.446308083 H 1.036383011 1.251711756 0.752221332 H 0.196002272 0.241314048 0.746064256 Ekin = 0.00092182 Ryd T = 11.5 K Etot = -393.60602628 second order charge density extrapolation NEW K-POINTS 0.2404227 0.1932870 0.1451933 0.5000000 0.2404356 0.1932895 -0.1452179 0.5000000 0.2404280 -0.1932959 0.1451967 0.5000000 0.2404409 -0.1932934 -0.1452145 0.5000000 extrapolated charge 96.09351, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3410.31 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.84E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3412.66 secs total energy = -393.60658883 ryd estimated scf accuracy < 0.00027807 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.90E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3415.02 secs total energy = -393.60694716 ryd estimated scf accuracy < 0.00085804 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.90E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3416.68 secs total energy = -393.60698858 ryd estimated scf accuracy < 0.00010879 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3417.90 secs total energy = -393.60697859 ryd estimated scf accuracy < 0.00003625 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.78E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3419.74 secs total energy = -393.60698560 ryd estimated scf accuracy < 0.00000196 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.04E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3421.21 secs total energy = -393.60698547 ryd estimated scf accuracy < 0.00000152 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3422.62 secs total energy = -393.60698494 ryd estimated scf accuracy < 0.00000095 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.86E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3424.35 secs total energy = -393.60698524 ryd estimated scf accuracy < 0.00000015 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3425.80 secs total energy = -393.60698521 ryd estimated scf accuracy < 0.00000011 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3427.21 secs total energy = -393.60698521 ryd estimated scf accuracy < 0.00000003 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.60E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3428.71 secs total energy = -393.60698521 ryd estimated scf accuracy < 4.3E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.46E-12, avg # of iterations = 2.2 total cpu time spent up to now is 3430.37 secs total energy = -393.60698521 ryd estimated scf accuracy < 1.6E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.62E-12, avg # of iterations = 2.0 total cpu time spent up to now is 3431.76 secs total energy = -393.60698521 ryd estimated scf accuracy < 3.8E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.92E-13, avg # of iterations = 2.0 total cpu time spent up to now is 3433.16 secs total energy = -393.60698521 ryd estimated scf accuracy < 1.5E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.58E-13, avg # of iterations = 2.0 total cpu time spent up to now is 3434.81 secs End of self-consistent calculation ! total energy = -393.60698521 ryd estimated scf accuracy < 9.5E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00122510 0.00125759 -0.00024410 atom 2 type 1 force = -0.00116215 -0.00069372 -0.00058226 atom 3 type 1 force = -0.00111224 0.00109966 0.00057304 atom 4 type 1 force = 0.00069716 -0.00172129 -0.00071939 atom 5 type 3 force = 0.00040390 -0.00042753 0.00021013 atom 6 type 3 force = -0.00023469 0.00046838 0.00022561 atom 7 type 3 force = -0.00030497 -0.00038450 -0.00032108 atom 8 type 3 force = 0.00036468 0.00008898 -0.00019134 atom 9 type 4 force = -0.00023629 0.00015144 0.00055239 atom 10 type 4 force = 0.00005590 -0.00093973 -0.00017572 atom 11 type 4 force = -0.00008175 -0.00002491 0.00009635 atom 12 type 4 force = 0.00000158 0.00087467 0.00013034 atom 13 type 4 force = -0.00002098 0.00000594 -0.00015713 atom 14 type 4 force = -0.00007478 -0.00075457 -0.00004375 atom 15 type 4 force = 0.00005365 -0.00006951 -0.00025159 atom 16 type 4 force = 0.00011109 0.00084643 -0.00001000 atom 17 type 2 force = 0.00025056 0.00010094 -0.00012236 atom 18 type 2 force = -0.00011540 0.00014629 -0.00001905 atom 19 type 2 force = -0.00002766 0.00073384 0.00012473 atom 20 type 2 force = -0.00023398 -0.00019092 -0.00013387 atom 21 type 2 force = -0.00018529 -0.00003573 0.00022314 atom 22 type 2 force = 0.00015611 -0.00131520 0.00043726 atom 23 type 2 force = -0.00007773 0.00002002 -0.00018544 atom 24 type 2 force = -0.00002251 0.00013568 -0.00004145 atom 25 type 2 force = 0.00003244 0.00082029 -0.00014107 atom 26 type 2 force = 0.00035580 -0.00016361 0.00056111 atom 27 type 2 force = 0.00001575 -0.00027861 -0.00008348 atom 28 type 2 force = 0.00016671 0.00024968 0.00028898 Total force = 0.004593 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.71 0.00000290 -0.00000001 0.00000043 0.43 0.00 0.06 -0.00000001 0.00001140 0.00000040 0.00 1.68 0.06 0.00000043 0.00000040 0.00000027 0.06 0.06 0.04 Entering Dynamics; it = 105 time = 0.15101 pico-seconds new lattice vectors (alat unit) : 1.039920292 0.000013796 0.000048124 0.000016599 1.294254976 0.000011410 0.000079088 0.000015584 1.722027392 new unit-cell volume = 2177.7437 (a.u.)^3 new positions in cryst coord C 0.641429930 0.452015490 0.624990874 C 0.858607346 0.548240522 0.124880031 C 0.358431689 0.951945443 0.875101047 C 0.141420629 0.048449365 0.375205152 N 0.863568908 0.583830263 0.625350503 N 0.636543217 0.416313780 0.125377381 N 0.136379300 0.083805686 0.874728650 N 0.363439945 0.916542556 0.374690634 O 0.010403672 0.571833579 0.518346835 O 0.887472491 0.702142730 0.730813186 O 0.489657722 0.428178265 0.018415457 O 0.612663965 0.298030810 0.230884774 O 0.989538195 0.071882126 0.981708317 O 0.112528621 0.202109124 0.769253526 O 0.510227857 0.928233510 0.481701844 O 0.387304031 0.798355168 0.269127458 H 0.584812840 0.428093004 0.740995028 H 0.496651283 0.533025057 0.563588040 H 0.688079978 0.313985849 0.566828808 H 0.915400671 0.572179539 0.240859634 H 0.003351684 0.467360454 0.063364995 H 0.811715096 0.686441476 0.066761351 H 0.415173497 0.928134764 0.759054037 H 0.503254589 0.032787165 0.936594072 H 0.311667693 0.813856515 0.933120826 H 0.084424420 0.072448760 0.259250649 H 0.996670219 0.967705359 0.436862728 H 0.188475996 0.186585060 0.433335345 new positions in cart coord (alat unit) C 0.667092932 0.585041886 1.076287430 C 0.892902179 0.709576815 0.215094409 C 0.372825398 1.232078709 1.506976084 C 0.147096660 0.062713630 0.646120908 N 0.898101980 0.755646883 1.076918916 N 0.661971034 0.538826917 0.215938668 N 0.141894173 0.108481440 1.506314216 N 0.377993421 1.186250617 0.645255483 O 0.010869476 0.740106676 0.892614473 O 0.922970105 0.908775354 1.258531045 O 0.509213565 0.554178892 0.031740371 O 0.637144897 0.385739910 0.397622789 O 1.029119683 0.093062749 1.690577053 O 0.117084990 0.261594280 1.324683364 O 0.530649807 1.201385385 0.829538915 O 0.402799858 1.033284687 0.463472602 H 0.608224449 0.554081117 1.276046763 H 0.516531168 0.689885967 0.970544025 H 0.715598373 0.406396074 0.976131430 H 0.951972280 0.740562598 0.414817469 H 0.003498253 0.604884627 0.109121752 H 0.844135675 0.888442535 0.115011770 H 0.431822782 1.201260594 1.307142413 H 0.523419277 0.042456490 1.612865240 H 0.324196866 1.053356686 1.606883906 H 0.087816374 0.093772373 0.446441609 H 1.036508199 1.252478035 0.752348589 H 0.196037382 0.241497996 0.746226532 Ekin = 0.00094362 Ryd T = 11.4 K Etot = -393.60604159 second order charge density extrapolation NEW K-POINTS 0.2403938 0.1931570 0.1451649 0.5000000 0.2404072 0.1931595 -0.1451905 0.5000000 0.2403989 -0.1931657 0.1451684 0.5000000 0.2404123 -0.1931631 -0.1451870 0.5000000 extrapolated charge 96.09451, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3440.23 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.92E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3442.59 secs total energy = -393.60661086 ryd estimated scf accuracy < 0.00028838 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.00E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3444.95 secs total energy = -393.60697955 ryd estimated scf accuracy < 0.00088736 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.00E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3446.60 secs total energy = -393.60702277 ryd estimated scf accuracy < 0.00011155 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3447.82 secs total energy = -393.60701295 ryd estimated scf accuracy < 0.00003666 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.82E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3449.65 secs total energy = -393.60702010 ryd estimated scf accuracy < 0.00000201 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.09E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3451.13 secs total energy = -393.60701986 ryd estimated scf accuracy < 0.00000147 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3452.54 secs total energy = -393.60701952 ryd estimated scf accuracy < 0.00000068 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.10E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3454.51 secs total energy = -393.60701978 ryd estimated scf accuracy < 0.00000017 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.78E-10, avg # of iterations = 2.5 total cpu time spent up to now is 3455.87 secs total energy = -393.60701973 ryd estimated scf accuracy < 0.00000014 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3457.38 secs total energy = -393.60701973 ryd estimated scf accuracy < 0.00000003 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.97E-11, avg # of iterations = 2.2 total cpu time spent up to now is 3458.77 secs total energy = -393.60701973 ryd estimated scf accuracy < 0.00000001 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3460.30 secs total energy = -393.60701973 ryd estimated scf accuracy < 2.1E-09 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.15E-12, avg # of iterations = 2.0 total cpu time spent up to now is 3461.67 secs total energy = -393.60701973 ryd estimated scf accuracy < 8.6E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.97E-13, avg # of iterations = 2.8 total cpu time spent up to now is 3463.42 secs total energy = -393.60701973 ryd estimated scf accuracy < 2.0E-10 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.06E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3465.25 secs total energy = -393.60701973 ryd estimated scf accuracy < 2.4E-11 ryd iteration # 16 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.48E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3467.28 secs End of self-consistent calculation ! total energy = -393.60701973 ryd estimated scf accuracy < 4.8E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00067336 0.00200232 -0.00021822 atom 2 type 1 force = -0.00105302 -0.00079085 -0.00037119 atom 3 type 1 force = -0.00027241 0.00189780 -0.00049165 atom 4 type 1 force = 0.00068794 -0.00057241 0.00055571 atom 5 type 3 force = 0.00041214 -0.00066347 -0.00011539 atom 6 type 3 force = -0.00056941 0.00052743 0.00004193 atom 7 type 3 force = -0.00027834 -0.00051798 -0.00009930 atom 8 type 3 force = 0.00030732 0.00026057 -0.00021283 atom 9 type 4 force = -0.00021676 0.00016599 0.00054538 atom 10 type 4 force = 0.00006917 -0.00070412 0.00007782 atom 11 type 4 force = 0.00016047 -0.00006803 0.00034975 atom 12 type 4 force = 0.00006576 0.00096686 -0.00004233 atom 13 type 4 force = -0.00002092 0.00001379 -0.00019388 atom 14 type 4 force = -0.00007571 -0.00061029 -0.00018908 atom 15 type 4 force = 0.00000210 -0.00007428 -0.00027266 atom 16 type 4 force = 0.00012314 0.00075361 -0.00004414 atom 17 type 2 force = 0.00015836 0.00011620 0.00001441 atom 18 type 2 force = 0.00025010 -0.00006100 0.00025988 atom 19 type 2 force = 0.00021188 0.00019179 -0.00023630 atom 20 type 2 force = -0.00021640 -0.00016926 -0.00012572 atom 21 type 2 force = -0.00019152 0.00000997 0.00016672 atom 22 type 2 force = 0.00007313 -0.00142237 0.00037741 atom 23 type 2 force = -0.00031690 0.00018983 0.00052881 atom 24 type 2 force = -0.00035845 -0.00005086 -0.00024682 atom 25 type 2 force = -0.00024775 0.00006121 0.00035982 atom 26 type 2 force = 0.00035235 -0.00026915 0.00033239 atom 27 type 2 force = 0.00040995 0.00001180 -0.00035565 atom 28 type 2 force = -0.00013955 -0.00119509 -0.00039484 Total force = 0.004683 Total SCF correction = 0.000005 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.58 0.00000181 -0.00000033 -0.00000008 0.27 -0.05 -0.01 -0.00000033 0.00001056 0.00000006 -0.05 1.55 0.01 -0.00000008 0.00000006 -0.00000054 -0.01 0.01 -0.08 Entering Dynamics; it = 106 time = 0.15246 pico-seconds new lattice vectors (alat unit) : 1.040046630 0.000013013 0.000047821 0.000015657 1.295136495 0.000011754 0.000078588 0.000016055 1.721812640 new unit-cell volume = 2179.2199 (a.u.)^3 new positions in cryst coord C 0.641462191 0.452094906 0.624984434 C 0.858533460 0.548196026 0.124864488 C 0.358422231 0.952005667 0.875088510 C 0.141465098 0.048421761 0.375228016 N 0.863581171 0.583814251 0.625348194 N 0.636518089 0.416332069 0.125378336 N 0.136353057 0.083766696 0.874723228 N 0.363463431 0.916558721 0.374680775 O 0.010392097 0.571840665 0.518364427 O 0.887487803 0.702023212 0.730824054 O 0.489668759 0.428174723 0.018429581 O 0.612675479 0.298161102 0.230880050 O 0.989532978 0.071884888 0.981679146 O 0.112506988 0.201976965 0.769220618 O 0.510228110 0.928223479 0.481673403 O 0.387327076 0.798464450 0.269122431 H 0.584927920 0.428161627 0.741002879 H 0.496669228 0.533020013 0.563598324 H 0.688155835 0.314030176 0.566776775 H 0.915277833 0.572102936 0.240816554 H 0.003268135 0.467364606 0.063408273 H 0.811725949 0.686249870 0.066798750 H 0.415150719 0.928146074 0.759080042 H 0.503215553 0.032780873 0.936578094 H 0.311651278 0.813848930 0.933136139 H 0.084491015 0.072406531 0.259286382 H 0.996718301 0.967710166 0.436838219 H 0.188463383 0.186513370 0.433315558 new positions in cart coord (alat unit) C 0.667206785 0.585542993 1.076142087 C 0.892933227 0.710001856 0.215040753 C 0.372859511 1.232995995 1.506766789 C 0.147160545 0.062720654 0.646079675 N 0.898222973 0.756140420 1.076780584 N 0.662024865 0.539217152 0.215913337 N 0.141883592 0.108505123 1.506117016 N 0.378062713 1.187079394 0.645158249 O 0.010857956 0.740620171 0.892533640 O 0.923097125 0.909239163 1.258392786 O 0.509286495 0.554551377 0.031760735 O 0.637233880 0.386171004 0.397564991 O 1.029238713 0.093129379 1.690315728 O 0.117076128 0.261601552 1.324461538 O 0.530713414 1.202190476 0.829386664 O 0.402871871 1.034129809 0.463406311 H 0.608417250 0.554547256 1.275901128 H 0.516611794 0.690349183 0.970440735 H 0.715763616 0.406729996 0.975920014 H 0.951959509 0.740967167 0.414691481 H 0.003411314 0.605302018 0.109182815 H 0.844248832 0.888798886 0.115061816 H 0.431850293 1.202093442 1.307024375 H 0.523441757 0.042477289 1.612636450 H 0.324217937 1.054064487 1.606710069 H 0.087896106 0.093781604 0.446447462 H 1.036682992 1.253336736 0.752212605 H 0.196047680 0.241569681 0.746099409 Ekin = 0.00094710 Ryd T = 11.3 K Etot = -393.60607263 second order charge density extrapolation NEW K-POINTS 0.2403647 0.1930256 0.1451831 0.5000000 0.2403781 0.1930283 -0.1452086 0.5000000 0.2403696 -0.1930341 0.1451866 0.5000000 0.2403829 -0.1930314 -0.1452050 0.5000000 extrapolated charge 96.04385, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3472.95 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3475.34 secs total energy = -393.60697047 ryd estimated scf accuracy < 0.00005709 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3477.68 secs total energy = -393.60704334 ryd estimated scf accuracy < 0.00017776 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3479.34 secs total energy = -393.60704782 ryd estimated scf accuracy < 0.00002253 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3480.99 secs total energy = -393.60705099 ryd estimated scf accuracy < 0.00000094 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.75E-10, avg # of iterations = 4.0 total cpu time spent up to now is 3483.22 secs total energy = -393.60705125 ryd estimated scf accuracy < 0.00000023 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.39E-10, avg # of iterations = 4.0 total cpu time spent up to now is 3484.97 secs total energy = -393.60705129 ryd estimated scf accuracy < 0.00000007 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.13E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3486.86 secs total energy = -393.60705130 ryd estimated scf accuracy < 9.7E-09 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.01E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3489.01 secs total energy = -393.60705130 ryd estimated scf accuracy < 5.6E-09 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.80E-12, avg # of iterations = 4.0 total cpu time spent up to now is 3490.74 secs total energy = -393.60705130 ryd estimated scf accuracy < 2.2E-09 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.26E-12, avg # of iterations = 4.0 total cpu time spent up to now is 3492.47 secs total energy = -393.60705131 ryd estimated scf accuracy < 8.5E-11 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.84E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3494.66 secs total energy = -393.60705131 ryd estimated scf accuracy < 2.1E-11 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.14E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3496.42 secs End of self-consistent calculation ! total energy = -393.60705131 ryd estimated scf accuracy < 4.8E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00104321 0.00089861 -0.00075255 atom 2 type 1 force = -0.00106341 -0.00140808 -0.00018002 atom 3 type 1 force = -0.00083696 0.00074366 0.00049837 atom 4 type 1 force = 0.00081920 -0.00065419 0.00051507 atom 5 type 3 force = 0.00013832 -0.00074658 0.00003956 atom 6 type 3 force = -0.00020600 0.00094131 -0.00008226 atom 7 type 3 force = 0.00006152 -0.00048407 -0.00058269 atom 8 type 3 force = 0.00001309 0.00059189 -0.00018160 atom 9 type 4 force = 0.00013870 0.00007616 0.00002715 atom 10 type 4 force = 0.00001308 -0.00047744 0.00038379 atom 11 type 4 force = -0.00026479 -0.00001018 -0.00018332 atom 12 type 4 force = 0.00001918 0.00046247 0.00055073 atom 13 type 4 force = -0.00030919 -0.00010821 0.00031200 atom 14 type 4 force = 0.00002153 -0.00057833 -0.00026116 atom 15 type 4 force = 0.00036072 0.00003384 0.00026045 atom 16 type 4 force = -0.00001766 0.00047931 -0.00047956 atom 17 type 2 force = 0.00008440 0.00009409 0.00012138 atom 18 type 2 force = 0.00021089 -0.00001524 0.00019566 atom 19 type 2 force = -0.00007655 0.00124880 0.00031114 atom 20 type 2 force = -0.00005413 -0.00007898 0.00043601 atom 21 type 2 force = 0.00000341 -0.00011656 -0.00004674 atom 22 type 2 force = -0.00017785 -0.00077537 -0.00009130 atom 23 type 2 force = -0.00022213 0.00022253 0.00001180 atom 24 type 2 force = -0.00027167 0.00000686 -0.00013579 atom 25 type 2 force = 0.00002002 0.00122094 -0.00016374 atom 26 type 2 force = 0.00026514 -0.00024405 -0.00002243 atom 27 type 2 force = 0.00034271 -0.00001433 -0.00020895 atom 28 type 2 force = -0.00005478 -0.00130885 -0.00029102 Total force = 0.004435 Total SCF correction = 0.000004 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.79 0.00000287 -0.00000012 0.00000042 0.42 -0.02 0.06 -0.00000012 0.00000957 -0.00000019 -0.02 1.41 -0.03 0.00000042 -0.00000019 0.00000366 0.06 -0.03 0.54 Entering Dynamics; it = 107 time = 0.15391 pico-seconds new lattice vectors (alat unit) : 1.040176320 0.000012123 0.000048155 0.000014586 1.296027040 0.000011510 0.000079139 0.000015721 1.721815217 new unit-cell volume = 2180.9935 (a.u.)^3 new positions in cryst coord C 0.641526470 0.452137004 0.624956177 C 0.858470552 0.548128822 0.124858199 C 0.358385259 0.952029796 0.875102347 C 0.141518950 0.048387505 0.375248402 N 0.863585743 0.583793045 0.625349149 N 0.636511334 0.416358758 0.125376512 N 0.136356771 0.083746483 0.874704174 N 0.363463658 0.916580831 0.374675727 O 0.010392878 0.571840772 0.518364161 O 0.887490455 0.701945605 0.730874879 O 0.489667524 0.428174746 0.018428922 O 0.612678049 0.298208457 0.230926922 O 0.989531751 0.071884524 0.981680024 O 0.112513590 0.201850817 0.769174746 O 0.510229566 0.928223656 0.481674203 O 0.387324049 0.798520218 0.269077102 H 0.584987660 0.428215327 0.741057031 H 0.496708071 0.533018330 0.563619833 H 0.688143269 0.314147382 0.566801508 H 0.915277847 0.572101106 0.240834656 H 0.003271437 0.467358472 0.063404851 H 0.811653529 0.686020051 0.066773011 H 0.415110625 0.928179930 0.759076374 H 0.503147398 0.032783062 0.936558161 H 0.311656969 0.813932177 0.933124178 H 0.084575196 0.072343796 0.259278571 H 0.996804812 0.967706854 0.436807362 H 0.188455668 0.186337885 0.433287406 new positions in cart coord (alat unit) C 0.667356695 0.585999384 1.076095153 C 0.892978616 0.710402145 0.215030396 C 0.372867000 1.233874461 1.506792753 C 0.147235064 0.062719129 0.646115781 N 0.898339445 0.756631872 1.076783987 N 0.662100012 0.539621896 0.215910629 N 0.141905529 0.108553110 1.506086488 N 0.378109311 1.187923838 0.645150420 O 0.010859789 0.741129378 0.892534383 O 0.923214634 0.909762734 1.258482304 O 0.509348267 0.554932275 0.031759707 O 0.637315823 0.386497281 0.397646425 O 1.029366232 0.093191715 1.690320083 O 0.117097788 0.261617573 1.324384523 O 0.530780370 1.203016716 0.829389227 O 0.402918246 1.034912721 0.463328892 H 0.608555203 0.554997384 1.275996372 H 0.516716352 0.690821051 0.970479259 H 0.715839771 0.407160754 0.975964215 H 0.952077746 0.741473385 0.414723436 H 0.003414706 0.605710254 0.109176974 H 0.844278072 0.889111425 0.115017768 H 0.431861853 1.202963253 1.307019925 H 0.523436605 0.042508558 1.612604699 H 0.324263917 1.054896558 1.606691785 H 0.087994690 0.093764617 0.446434694 H 1.036901444 1.254193201 0.752160703 H 0.196064131 0.241508033 0.746052069 Ekin = 0.00085208 Ryd T = 11.3 K Etot = -393.60619923 second order charge density extrapolation NEW K-POINTS 0.2403349 0.1928932 0.1451828 0.5000000 0.2403483 0.1928958 -0.1452084 0.5000000 0.2403394 -0.1929012 0.1451863 0.5000000 0.2403528 -0.1928986 -0.1452049 0.5000000 extrapolated charge 96.07257, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3501.85 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3504.23 secs total energy = -393.60683462 ryd estimated scf accuracy < 0.00018139 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3506.57 secs total energy = -393.60705418 ryd estimated scf accuracy < 0.00054170 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3508.27 secs total energy = -393.60708737 ryd estimated scf accuracy < 0.00006320 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.58E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3509.49 secs total energy = -393.60707613 ryd estimated scf accuracy < 0.00002735 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.85E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3511.35 secs total energy = -393.60708224 ryd estimated scf accuracy < 0.00000041 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.30E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3513.34 secs total energy = -393.60708235 ryd estimated scf accuracy < 0.00000009 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.82E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3515.42 secs total energy = -393.60708235 ryd estimated scf accuracy < 0.00000009 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.52E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3517.17 secs total energy = -393.60708236 ryd estimated scf accuracy < 0.00000005 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.06E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3518.88 secs total energy = -393.60708237 ryd estimated scf accuracy < 0.00000002 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.15E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3520.36 secs total energy = -393.60708236 ryd estimated scf accuracy < 0.00000001 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.29E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3522.10 secs total energy = -393.60708237 ryd estimated scf accuracy < 4.6E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.82E-13, avg # of iterations = 4.0 total cpu time spent up to now is 3523.80 secs total energy = -393.60708237 ryd estimated scf accuracy < 1.4E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.43E-13, avg # of iterations = 2.2 total cpu time spent up to now is 3525.43 secs total energy = -393.60708237 ryd estimated scf accuracy < 2.8E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.93E-14, avg # of iterations = 3.8 total cpu time spent up to now is 3527.39 secs total energy = -393.60708237 ryd estimated scf accuracy < 1.0E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.08E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3529.10 secs End of self-consistent calculation ! total energy = -393.60708237 ryd estimated scf accuracy < 1.5E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00064662 0.00105349 0.00049642 atom 2 type 1 force = -0.00054822 -0.00172149 0.00024851 atom 3 type 1 force = -0.00086035 0.00077168 0.00011190 atom 4 type 1 force = 0.00075479 -0.00122833 -0.00037992 atom 5 type 3 force = 0.00042395 -0.00027341 0.00050843 atom 6 type 3 force = -0.00044042 0.00006621 0.00075670 atom 7 type 3 force = -0.00025800 -0.00061108 -0.00033261 atom 8 type 3 force = 0.00039690 0.00003479 -0.00063156 atom 9 type 4 force = 0.00002594 0.00016406 0.00024475 atom 10 type 4 force = -0.00013105 -0.00115301 -0.00044836 atom 11 type 4 force = -0.00012921 -0.00005036 0.00002940 atom 12 type 4 force = 0.00014470 0.00133105 -0.00047749 atom 13 type 4 force = -0.00001053 -0.00000171 -0.00009592 atom 14 type 4 force = 0.00006478 -0.00071471 -0.00002255 atom 15 type 4 force = 0.00016456 -0.00004185 -0.00004484 atom 16 type 4 force = -0.00018483 0.00123504 0.00041323 atom 17 type 2 force = 0.00030869 0.00022250 -0.00072782 atom 18 type 2 force = 0.00021018 -0.00002653 0.00014550 atom 19 type 2 force = 0.00007030 0.00110995 0.00011845 atom 20 type 2 force = -0.00025249 -0.00019755 -0.00001765 atom 21 type 2 force = -0.00027318 0.00000643 0.00012613 atom 22 type 2 force = -0.00025214 -0.00044548 -0.00025820 atom 23 type 2 force = -0.00026301 0.00025760 0.00018570 atom 24 type 2 force = -0.00017390 0.00000449 -0.00004216 atom 25 type 2 force = -0.00003886 0.00135204 -0.00012751 atom 26 type 2 force = 0.00029228 -0.00025754 0.00019581 atom 27 type 2 force = 0.00014452 -0.00010306 -0.00005363 atom 28 type 2 force = 0.00016797 -0.00078323 0.00007929 Total force = 0.004739 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.45 0.00000215 0.00000011 0.00000073 0.32 0.02 0.11 0.00000011 0.00000795 -0.00000044 0.02 1.17 -0.07 0.00000073 -0.00000044 -0.00000095 0.11 -0.07 -0.14 Entering Dynamics; it = 108 time = 0.15536 pico-seconds new lattice vectors (alat unit) : 1.040308518 0.000012563 0.000049067 0.000015116 1.296925059 0.000011192 0.000080637 0.000015286 1.721814696 new unit-cell volume = 2182.7815 (a.u.)^3 new positions in cryst coord C 0.641557720 0.452178496 0.624971982 C 0.858437755 0.548044531 0.124867754 C 0.358341453 0.952061161 0.875105478 C 0.141551797 0.048344052 0.375237636 N 0.863596943 0.583787969 0.625357356 N 0.636506948 0.416358391 0.125381370 N 0.136342901 0.083720935 0.874693839 N 0.363470898 0.916580714 0.374668880 O 0.010392881 0.571841444 0.518364968 O 0.887483374 0.701897075 0.730860046 O 0.489666009 0.428174196 0.018429279 O 0.612681919 0.298236539 0.230918827 O 0.989532020 0.071884607 0.981679600 O 0.112529095 0.201720131 0.769171630 O 0.510231357 0.928223186 0.481673689 O 0.387316984 0.798557368 0.269086971 H 0.585006092 0.428225526 0.741027666 H 0.496771259 0.533011787 0.563645793 H 0.688161900 0.314351192 0.566816201 H 0.915253800 0.572086472 0.240829383 H 0.003250504 0.467360376 0.063411127 H 0.811506377 0.685819226 0.066681017 H 0.415054589 0.928223798 0.759101693 H 0.503058490 0.032784887 0.936545803 H 0.311649336 0.814120183 0.933111276 H 0.084667299 0.072279069 0.259317815 H 0.996883211 0.967658996 0.436790544 H 0.188520120 0.186117941 0.433308352 new positions in cart coord (alat unit) C 0.667475193 0.586459237 1.076122483 C 0.893058463 0.710785379 0.215047389 C 0.372870624 1.234769857 1.506797711 C 0.147288530 0.062706127 0.646097162 N 0.898466508 0.757149655 1.076798393 N 0.662180004 0.539995544 0.215919377 N 0.141910480 0.108594862 1.506068334 N 0.378165939 1.188746791 0.645138476 O 0.010862246 0.741643553 0.892535330 O 0.923326058 0.910330227 1.258456971 O 0.509411679 0.555316278 0.031760623 O 0.637401348 0.386801669 0.397632830 O 1.029498837 0.093256387 1.690319720 O 0.117130050 0.261629064 1.324378795 O 0.530850900 1.203849684 0.829388261 O 0.402962927 1.035678041 0.463345844 H 0.608653049 0.555395093 1.275945823 H 0.516848880 0.691291201 0.970523950 H 0.715951145 0.407707249 0.975989749 H 0.952174392 0.741968462 0.414714883 H 0.003393705 0.606132393 0.109187600 H 0.844232740 0.889467355 0.114859849 H 0.431860068 1.203853523 1.307063205 H 0.523412049 0.042540178 1.612583378 H 0.324299009 1.055871046 1.606669111 H 0.088102116 0.093745563 0.446502188 H 1.037115945 1.255000402 0.752132121 H 0.196156841 0.241390014 0.746088022 Ekin = 0.00083511 Ryd T = 11.2 K Etot = -393.60624725 second order charge density extrapolation NEW K-POINTS 0.2403042 0.1927596 0.1451827 0.5000000 0.2403178 0.1927621 -0.1452086 0.5000000 0.2403088 -0.1927677 0.1451861 0.5000000 0.2403225 -0.1927652 -0.1452052 0.5000000 extrapolated charge 96.07846, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3534.73 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.80E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3537.10 secs total energy = -393.60684794 ryd estimated scf accuracy < 0.00017562 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.83E-07, avg # of iterations = 4.0 total cpu time spent up to now is 3539.69 secs total energy = -393.60709146 ryd estimated scf accuracy < 0.00059555 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.83E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3541.33 secs total energy = -393.60712183 ryd estimated scf accuracy < 0.00008107 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.45E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3542.56 secs total energy = -393.60710661 ryd estimated scf accuracy < 0.00003732 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.89E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3544.37 secs total energy = -393.60711373 ryd estimated scf accuracy < 0.00000077 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.00E-10, avg # of iterations = 3.8 total cpu time spent up to now is 3546.46 secs total energy = -393.60711406 ryd estimated scf accuracy < 0.00000013 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3548.27 secs total energy = -393.60711405 ryd estimated scf accuracy < 0.00000010 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 4.0 total cpu time spent up to now is 3549.98 secs total energy = -393.60711405 ryd estimated scf accuracy < 0.00000006 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.78E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3551.60 secs total energy = -393.60711405 ryd estimated scf accuracy < 0.00000001 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.29E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3553.30 secs total energy = -393.60711406 ryd estimated scf accuracy < 2.5E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.64E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3554.88 secs total energy = -393.60711406 ryd estimated scf accuracy < 4.3E-10 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.43E-13, avg # of iterations = 3.0 total cpu time spent up to now is 3556.58 secs total energy = -393.60711406 ryd estimated scf accuracy < 9.2E-11 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 9.60E-14, avg # of iterations = 3.0 total cpu time spent up to now is 3558.33 secs total energy = -393.60711406 ryd estimated scf accuracy < 4.9E-11 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 5.06E-14, avg # of iterations = 4.0 total cpu time spent up to now is 3560.09 secs total energy = -393.60711406 ryd estimated scf accuracy < 1.1E-11 ryd iteration # 15 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.14E-14, avg # of iterations = 3.0 total cpu time spent up to now is 3561.83 secs End of self-consistent calculation ! total energy = -393.60711406 ryd estimated scf accuracy < 1.1E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00078726 0.00154871 0.00033157 atom 2 type 1 force = -0.00078290 -0.00122673 -0.00022286 atom 3 type 1 force = -0.00089579 0.00131756 0.00001776 atom 4 type 1 force = 0.00098010 -0.00187753 0.00012991 atom 5 type 3 force = 0.00046004 -0.00031989 0.00041107 atom 6 type 3 force = -0.00056616 -0.00025720 0.00083772 atom 7 type 3 force = -0.00026896 -0.00091601 0.00002993 atom 8 type 3 force = 0.00054900 -0.00002444 -0.00057733 atom 9 type 4 force = -0.00011801 0.00014107 0.00037875 atom 10 type 4 force = -0.00016984 -0.00120202 -0.00043595 atom 11 type 4 force = 0.00003315 -0.00003612 0.00020990 atom 12 type 4 force = 0.00019808 0.00157877 -0.00068241 atom 13 type 4 force = 0.00007475 0.00000891 -0.00019782 atom 14 type 4 force = 0.00000931 -0.00044714 -0.00029469 atom 15 type 4 force = 0.00000648 -0.00004980 -0.00021788 atom 16 type 4 force = -0.00024869 0.00139025 0.00053984 atom 17 type 2 force = 0.00025971 0.00022547 -0.00032159 atom 18 type 2 force = 0.00013524 0.00001879 0.00009770 atom 19 type 2 force = 0.00021349 0.00069934 -0.00013080 atom 20 type 2 force = -0.00029665 -0.00019970 0.00000699 atom 21 type 2 force = -0.00030845 -0.00002755 0.00016345 atom 22 type 2 force = -0.00003791 -0.00087106 0.00009502 atom 23 type 2 force = -0.00019416 0.00022536 -0.00006166 atom 24 type 2 force = -0.00007486 0.00003351 0.00001792 atom 25 type 2 force = -0.00020436 0.00087852 0.00016493 atom 26 type 2 force = 0.00009711 -0.00013237 -0.00041157 atom 27 type 2 force = 0.00014815 -0.00001306 -0.00009859 atom 28 type 2 force = 0.00021486 -0.00046565 0.00022072 Total force = 0.005129 Total SCF correction = 0.000003 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 0.45 0.00000140 0.00000016 0.00000066 0.21 0.02 0.10 0.00000016 0.00000800 -0.00000032 0.02 1.18 -0.05 0.00000066 -0.00000032 -0.00000032 0.10 -0.05 -0.05 Entering Dynamics; it = 109 time = 0.15682 pico-seconds new lattice vectors (alat unit) : 1.040442351 0.000012722 0.000050505 0.000015307 1.297830605 0.000010646 0.000083001 0.000014541 1.721814472 new unit-cell volume = 2184.5863 (a.u.)^3 new positions in cryst coord C 0.641592629 0.452233542 0.624980694 C 0.858376004 0.547968943 0.124856792 C 0.358302383 0.952107601 0.875105871 C 0.141588303 0.048287974 0.375240951 N 0.863612335 0.583779390 0.625365584 N 0.636498163 0.416354951 0.125389153 N 0.136331532 0.083689799 0.874694858 N 0.363483906 0.916580207 0.374660759 O 0.010391649 0.571842465 0.518367157 O 0.887473601 0.701842328 0.730844926 O 0.489666414 0.428173999 0.018430308 O 0.612687459 0.298271647 0.230907272 O 0.989532781 0.071884680 0.981678458 O 0.112531421 0.201630134 0.769122546 O 0.510231261 0.928222788 0.481672289 O 0.387307246 0.798600562 0.269099750 H 0.585060235 0.428263774 0.740990493 H 0.496844474 0.533020729 0.563677854 H 0.688255485 0.314584387 0.566779978 H 0.915200225 0.572057949 0.240830376 H 0.003200665 0.467356403 0.063427271 H 0.811496278 0.685562748 0.066705162 H 0.414993409 0.928281176 0.759087339 H 0.502984451 0.032812464 0.936557359 H 0.311575962 0.814356816 0.933148596 H 0.084668828 0.072275625 0.259299979 H 0.996967402 0.967654615 0.436756226 H 0.188645956 0.185906410 0.433387431 new positions in cart coord (alat unit) C 0.667598939 0.586939781 1.076138021 C 0.893109499 0.711183601 0.215029418 C 0.372880182 1.235691667 1.506798186 C 0.147346351 0.062676868 0.646102966 N 0.898599690 0.757666840 1.076813344 N 0.662256426 0.540368119 0.215933438 N 0.141918981 0.108629636 1.506070041 N 0.378229177 1.189575916 0.645124434 O 0.010863690 0.742162323 0.892538686 O 0.923436524 0.910894371 1.258431665 O 0.509477758 0.555703817 0.031762861 O 0.637489711 0.387117224 0.397613603 O 1.029634394 0.093321001 1.690318919 O 0.117149381 0.261694374 1.324294160 O 0.530920400 1.204689438 0.829385970 O 0.403005421 1.036457091 0.463367907 H 0.608789505 0.555832051 1.275882262 H 0.516992977 0.691785132 0.970579455 H 0.716142014 0.408294243 0.975928078 H 0.952241819 0.742449460 0.414717539 H 0.003342525 0.606550406 0.109215130 H 0.844331126 0.889755610 0.114902197 H 0.431853932 1.204768037 1.307038408 H 0.523404562 0.042605037 1.612603768 H 0.324266743 1.056914732 1.606733164 H 0.088115663 0.093806366 0.446471501 H 1.037338170 1.255870808 0.752073845 H 0.196314059 0.241283730 0.746224257 Ekin = 0.00082445 Ryd T = 11.1 K Etot = -393.60628961 second order charge density extrapolation NEW K-POINTS 0.2402730 0.1926251 0.1451825 0.5000000 0.2402871 0.1926275 -0.1452089 0.5000000 0.2402777 -0.1926332 0.1451857 0.5000000 0.2402918 -0.1926308 -0.1452056 0.5000000 extrapolated charge 96.07902, renormalised to 96.00000 second order wave-functions extrapolation total cpu time spent up to now is 3567.26 secs Self-consistent Calculation iteration # 1 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3569.64 secs total energy = -393.60686946 ryd estimated scf accuracy < 0.00019007 ryd iteration # 2 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3571.98 secs total energy = -393.60712073 ryd estimated scf accuracy < 0.00060987 ryd iteration # 3 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3573.63 secs total energy = -393.60715173 ryd estimated scf accuracy < 0.00007927 ryd iteration # 4 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 8.26E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3574.85 secs total energy = -393.60714024 ryd estimated scf accuracy < 0.00003183 ryd iteration # 5 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 3.32E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3576.67 secs total energy = -393.60714637 ryd estimated scf accuracy < 0.00000096 ryd iteration # 6 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.00E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3578.38 secs total energy = -393.60714644 ryd estimated scf accuracy < 0.00000022 ryd iteration # 7 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 2.25E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3580.23 secs total energy = -393.60714647 ryd estimated scf accuracy < 0.00000007 ryd iteration # 8 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 7.38E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3582.21 secs total energy = -393.60714648 ryd estimated scf accuracy < 0.00000006 ryd iteration # 9 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 6.15E-11, avg # of iterations = 4.0 total cpu time spent up to now is 3583.84 secs total energy = -393.60714647 ryd estimated scf accuracy < 0.00000004 ryd iteration # 10 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.04E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3585.38 secs total energy = -393.60714648 ryd estimated scf accuracy < 4.8E-09 ryd iteration # 11 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.98E-12, avg # of iterations = 3.0 total cpu time spent up to now is 3586.97 secs total energy = -393.60714648 ryd estimated scf accuracy < 1.2E-09 ryd iteration # 12 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.22E-12, avg # of iterations = 2.0 total cpu time spent up to now is 3588.38 secs total energy = -393.60714648 ryd estimated scf accuracy < 4.1E-10 ryd iteration # 13 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 4.22E-13, avg # of iterations = 2.5 total cpu time spent up to now is 3589.96 secs total energy = -393.60714648 ryd estimated scf accuracy < 1.1E-10 ryd iteration # 14 ecut= 40.00 ryd beta=0.80 Davidson diagonalization with overlap ethr = 1.20E-13, avg # of iterations = 3.5 total cpu time spent up to now is 3591.83 secs End of self-consistent calculation ! total energy = -393.60714648 ryd estimated scf accuracy < 8.3E-12 ryd convergence has been achieved Forces acting on atoms (Ry/au): ------=_Part_2444_15345920.1138314338369--