[xcrysden] PWSCF 3.0 and XCrysDen 1.4.1
Nichols A. Romero
xcrysden@democritos.it
Thu, 26 Jan 2006 17:25:38 -0500
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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)
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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--