From sunsr at ihep.ac.cn Sun Jan 2 04:01:06 2005 From: sunsr at ihep.ac.cn (Shaorui Sun) Date: Sun, 2 Jan 2005 11:1:6 +0800 Subject: [Pw_forum] the warning in scf Message-ID: <200501020243.j022hZQA019059@mail.ihep.ac.cn> Dear all: when I calculated the HgS, there is some warning in one scf iteration as follows: ------------------------------------------------------------------------------ iteration # 6 ecut= 20.00 ryd beta=0.70 Davidson diagonalization (with overlap) WARNING: 1 eigenvalues not converged warning : 1 eigenvectors not converged after 1 attemps WARNING: 1 eigenvalues not converged warning : 1 eigenvectors not converged after 1 attemps WARNING: 1 eigenvalues not converged warning : 1 eigenvectors not converged after 1 attemps WARNING: 1 eigenvalues not converged warning : 1 eigenvectors not converged after 1 attemps ethr = 5.94E-06, avg # of iterations = 5.8 total energy = -291.67066368 ryd estimated scf accuracy < 0.03218677 ryd total cpu time spent up to now is 1832.44 secs -------------------------------------------------------------------------- Is it a fatal warning? Best Regards! S. R. Sun --------------------------------------------- Beijing Synchrotron Radiation Facility Institute of High Energy Physics Chinese Academy of Sciences P. O. Box 918, 100049 Beijing P. R. China Tel: 0086+10 88236710 email:sunsr at ihep.ac.cn From degironc at sissa.it Mon Jan 3 09:50:02 2005 From: degironc at sissa.it (Stefano de Gironcoli) Date: Mon, 03 Jan 2005 09:50:02 +0100 Subject: [Pw_forum] the warning in scf References: <200501020243.j022hZQA019059@mail.ihep.ac.cn> Message-ID: <41D9073A.2030402@sissa.it> It's a warning saying that the current threshold in the iterative diagonalization was too tight to allows convergence in a small number of iterations for some, usually the last, eigenvectors. If this happens in one or a few intermediate iterations toward scf you should not worry. If this happens in the last iteration when scf is achieved this may, in principle, affect the final results. If your system is a metal (or even if it is not) you can try to increase the number of bands and/or change a little the mixing parameter and see if this solve the problem. Stefano de Gironcoli Shaorui Sun wrote: >Dear all: > when I calculated the HgS, there is some warning in one scf iteration as follows: >------------------------------------------------------------------------------ > iteration # 6 ecut= 20.00 ryd beta=0.70 > Davidson diagonalization (with overlap) > WARNING: 1 eigenvalues not converged > warning : 1 eigenvectors not converged after 1 attemps > WARNING: 1 eigenvalues not converged > warning : 1 eigenvectors not converged after 1 attemps > WARNING: 1 eigenvalues not converged > warning : 1 eigenvectors not converged after 1 attemps > WARNING: 1 eigenvalues not converged > warning : 1 eigenvectors not converged after 1 attemps > ethr = 5.94E-06, avg # of iterations = 5.8 > > total energy = -291.67066368 ryd > estimated scf accuracy < 0.03218677 ryd > > total cpu time spent up to now is 1832.44 secs >-------------------------------------------------------------------------- >Is it a fatal warning? > > >Best Regards! > S. R. Sun >--------------------------------------------- >Beijing Synchrotron Radiation Facility >Institute of High Energy Physics >Chinese Academy of Sciences >P. O. Box 918, 100049 Beijing >P. R. China >Tel: 0086+10 88236710 >email:sunsr at ihep.ac.cn > >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > > From tblee at insilicotech.co.kr Mon Jan 3 06:13:10 2005 From: tblee at insilicotech.co.kr (Tae-Bum Lee) Date: Mon, 3 Jan 2005 14:13:10 +0900 Subject: [Pw_forum] question about PWSCF on linux parallel Message-ID: <000501c4f152$eb311050$a064a8c0@arcadia> Dear, I am happy to compile the PWSCF using intel fortran 8.1 compilier with library for math on my test machine. When I try to configure PWSCF on my linux cluster header node, the last message of configuraiton need parallel environment information for PWSCF parallel run. At this moment, I don't know which version of MPICH will be recommended and how I can set-up of MPI env. for PWSCF ...... Best Regards, Tae-Bum ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Tae-Bum Lee, Principle Scientist insilicotech Co. Ltd. A-1101, Kolontripolis, 210, Geumgok-Dong, Seongnam, Gyeonggi-Do, 463-805, Korea Tel. +82-31-728-0443 Fax. +82-31-728-0444 tblee at insilicotech.co.kr ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From raveiga at yahoo.com Tue Jan 4 13:21:36 2005 From: raveiga at yahoo.com (Roberto G. A. Veiga) Date: Tue, 4 Jan 2005 04:21:36 -0800 (PST) Subject: [Pw_forum] Error 254 (fwd) In-Reply-To: Message-ID: <20050104122136.62445.qmail@web54703.mail.yahoo.com> Axel: thank you. Some questions. Are data related to CG iterations also saved? Where? Where do I find information about the files in the 'outdir' directory? That is, what does each one mean? []s, Roberto Axel Kohlmeyer wrote: resent to pw_forum without attachments, to avoid spamming everybody's mailbox with 2 megabytes of data, they (probably) don't need. ;-) a. ---------- Forwarded message ---------- Date: Fri, 31 Dec 2004 16:51:45 +0100 (CET) From: Axel Kohlmeyer To: Roberto G. A. Veiga Subject: Re: [Pw_forum] Error 254 ok, this is one of the 'not-so-obvious to the beginner' type of problems. you have to be aware, that celldm(...) is in _atomic units_ and not in angstrom. when visualizing your start coordinates _with_ the periodic images, it is obvious, that you have mixed that up (see the attached snapshots). if you prefer using angstrom, you can as easily describe your supercell by: ibrav = 8, a = 16.0, b = 16.0, c = 5.40224, and losing the CELL_PARAMETERS section. [...] RV> tefield = .false. , RV> / RV> &SYSTEM RV> ibrav = 0 , RV> celldm(1) = 16 , RV> nat = 40 , RV> ntyp = 2 , RV> ecutwfc = 200 , RV> ecutrho = 800 , wow, you are using a _huge_ plane wave cutoff. what type of pseudopotentials are you using? if they are norm-conserving troullier-martins pseudopotentials, you can probably get away with something between 50 and 100 ry, if they are ultrasoft pseudopotentials you should get good results with 20-30 ry. i've attached a set of vanderbilt uspps that should work very well with ecutwfc = 25.0 and ecutrho = 150.0. considering the size and the nature of your system, you should check, whether you need to use more k-points (at least in z-direction) and/or smearing. best regards, axel. -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum --------------------------------- Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. --------------------------------- Do you Yahoo!? Send holiday email and support a worthy cause. Do good. -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20050104/d1d1e185/attachment.htm From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Tue Jan 4 13:32:52 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Tue, 4 Jan 2005 13:32:52 +0100 (CET) Subject: [Pw_forum] Error 254 (fwd) In-Reply-To: <20050104122136.62445.qmail@web54703.mail.yahoo.com> Message-ID: On Tue, 4 Jan 2005, Roberto G. A. Veiga wrote: roberto, RV> Axel: RV> RV> thank you. you are welcome. RV> RV> Some questions. Are data related to CG iterations also saved? Where? RV> Where do I find information about the files in the 'outdir' directory? RV> That is, what does each one mean? those are (usually) intermediate files in unformatted fortran (i.e. binary). for their contents you have to read the source code. axel. RV> RV> []s, RV> RV> Roberto RV> [...] -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From giannozz at nest.sns.it Tue Jan 4 16:01:11 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 4 Jan 2005 16:01:11 +0100 Subject: [Pw_forum] question about PWSCF on linux parallel In-Reply-To: <000501c4f152$eb311050$a064a8c0@arcadia> References: <000501c4f152$eb311050$a064a8c0@arcadia> Message-ID: <200501041601.11541.giannozz@nest.sns.it> On Monday 03 January 2005 06:13, Tae-Bum Lee wrote: > [...] I don't know which version of MPICH will be recommended > and how I can set-up of MPI env. for PWSCF ...... you do not have to set up a MPI environment "for PWscf". You (or most likely your system manager) have to set up a MPI environment "that works". Once this is set up, and if you have the correct path to the compiler and libraries, it should be automaticaly recognized by "configure". Both the documentation for PWscf and the mailing list archives contain some information on potential problems and pointers to more documentation. See in particular Axel Kohlmeyer's web site. Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From raveiga at yahoo.com Tue Jan 4 16:18:12 2005 From: raveiga at yahoo.com (Roberto G. A. Veiga) Date: Tue, 4 Jan 2005 07:18:12 -0800 (PST) Subject: [Pw_forum] I/O error in davcio In-Reply-To: Message-ID: <20050104151812.13420.qmail@web54710.mail.yahoo.com> Axel: well, I've changed my input as you've suggested and it run, but now I'm experiencing the following error: Program PWSCF v.2.0.4 starts ... Today is 4Jan2005 at 9:43:48 Ultrasoft (Vanderbilt) Pseudopotentials Current dimensions of program pwscf are: ntypx =10 npk =40000 lmax = 3 nchix = 6 ndim = 2000 nbrx = 8 nqfm = 8 Starting configuration read from file SiC_tubo_10x0_ Reading file SiC_tubo_10x0_ Title: SiC nanotubo (10,0) bravais-lattice index = 8 lattice parameter (a_0) = 30.2356 a.u. unit-cell volume = 9332.7785 (a.u.)^3 number of atoms/cell = 40 number of atomic types = 2 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-06 beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) iswitch = 1 nstep = 50 celldm(1)= 30.235630 celldm(2)= 1.000000 celldm(3)= 0.337640 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.337640 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 2.961734 ) PSEUDO 1 is C (US) zval = 4.0 lmax= 1 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 721 points The pseudopotential has 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 PSEUDO 2 is Si (US) zval = 4.0 lmax= 2 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 899 points The pseudopotential has 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 atomic species valence mass pseudopotential C 4.00 12.01070 C ( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Si tau( 1) = ( -0.2619217 -0.1902973 0.6976699 ) 2 C tau( 2) = ( -0.1747331 -0.2404995 0.7538033 ) 3 Si tau( 3) = ( -0.1000452 -0.3079076 0.6976699 ) 4 C tau( 4) = ( 0.0000001 -0.2972740 0.7538033 ) 5 Si tau( 5) = ( 0.1000453 -0.3079076 0.6976699 ) 6 C tau( 6) = ( 0.1747332 -0.2404996 0.7538033 ) 7 Si tau( 7) = ( 0.2619218 -0.1902973 0.6976699 ) 8 C tau( 8) = ( 0.2827242 -0.0918626 0.7538033 ) 9 Si tau( 9) = ( 0.3237532 0.0000000 0.6976699 ) 10 C tau( 10) = ( 0.2827244 0.0918627 0.7538033 ) 11 Si tau( 11) = ( 0.2619219 0.1902974 0.6976699 ) 12 C tau( 12) = ( 0.1747332 0.2404996 0.7538033 ) 13 Si tau( 13) = ( 0.1000452 0.3079076 0.6976699 ) 14 C tau( 14) = ( 0.0000000 0.2972739 0.7538033 ) 15 Si tau( 15) = ( -0.1000452 0.3079076 0.6976699 ) 16 C tau( 16) = ( -0.1747332 0.2404995 0.7538033 ) 17 Si tau( 17) = ( -0.2619218 0.1902973 0.6976699 ) 18 C tau( 18) = ( -0.2827242 0.0918626 0.7538033 ) 19 Si tau( 19) = ( -0.3237532 0.0000000 0.6976699 ) 20 C tau( 20) = ( -0.2827243 -0.0918627 0.7538033 ) 21 Si tau( 21) = ( -0.0000002 -0.3235966 0.8665808 ) 22 C tau( 22) = ( 0.0918444 -0.2826679 0.9228376 ) 23 Si tau( 23) = ( 0.1902055 -0.2617949 0.8665808 ) 24 C tau( 24) = ( 0.2404469 -0.1746948 0.9228377 ) 25 Si tau( 25) = ( 0.3077584 -0.0999970 0.8665808 ) 26 C tau( 26) = ( 0.2972145 0.0000001 0.9228376 ) 27 Si tau( 27) = ( 0.3077586 0.0999971 0.8665808 ) 28 C tau( 28) = ( 0.2404471 0.1746950 0.9228376 ) 29 Si tau( 29) = ( 0.1902054 0.2617949 0.8665808 ) 30 C tau( 30) = ( 0.0918443 0.2826676 0.9228376 ) 31 Si tau( 31) = ( -0.0000002 0.3235965 0.8665808 ) 32 C tau( 32) = ( -0.0918426 0.2826625 0.9228376 ) 33 Si tau( 33) = ( -0.1902050 0.2617951 0.8665808 ) 34 C tau( 34) = ( -0.2404514 0.1746981 0.9228376 ) 35 Si tau( 35) = ( -0.3077586 0.0999966 0.8665808 ) 36 C tau( 36) = ( -0.2972090 -0.0000001 0.9228376 ) 37 Si tau( 37) = ( -0.3077586 -0.0999967 0.8665808 ) 38 C tau( 38) = ( -0.2404514 -0.1746982 0.9228376 ) 39 Si tau( 39) = ( -0.1902049 -0.2617951 0.8665808 ) 40 C tau( 40) = ( -0.0918425 -0.2826624 0.9228376 ) number of k points= 16 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0833333 k( 2) = ( 0.0000000 0.0000000 0.4936224), wk = 0.1666667 k( 3) = ( 0.0000000 0.0000000 0.9872448), wk = 0.1666667 k( 4) = ( 0.0000000 0.0000000 -1.4808672), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0833333 k( 6) = ( 0.0000000 -0.5000000 0.4936224), wk = 0.1666667 k( 7) = ( 0.0000000 -0.5000000 0.9872448), wk = 0.1666667 k( 8) = ( 0.0000000 -0.5000000 -1.4808672), wk = 0.0833333 k( 9) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( -0.5000000 -0.5000000 0.4936224), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.9872448), wk = 0.1666667 k( 12) = ( -0.5000000 -0.5000000 -1.4808672), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0833333 k( 14) = ( -0.5000000 0.0000000 -0.4936224), wk = 0.1666667 k( 15) = ( -0.5000000 0.0000000 -0.9872448), wk = 0.1666667 k( 16) = ( -0.5000000 0.0000000 1.4808672), wk = 0.0833333 G cutoff = 4631.3575 ( 445365 G-vectors) FFT grid: (144,144, 48) nbndx = 80 nbnd = 80 natomwfc = 160 npwx = 55788 nelec = 160.00 nkb = 520 ngl = 21720 The initial density is read from file SiC_tubo_10x0_ Starting wfc from file total cpu time spent up to now is 144.00 secs iteration # 1 ecut= 50.00 ryd beta=0.70 Conjugate-gradient style diagonalization IOS = 36 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from davcio : error # 10 i/o error in davcio %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... 2 The input: &CONTROL title = 'SiC nanotubo (10,0)' , calculation = 'relax' , restart_mode = 'restart' , outdir = '/home2/rveiga/pwscf/SiC_tubo_10x0/temp' , pseudo_dir = '/home2/rveiga/pwscf/pseudo' , prefix = 'SiC_tubo_10x0_' , tstress = .true. , tprnfor = .true. , tefield = .false. , / &SYSTEM ibrav = 8 , a = 16.000000 , b = 16.000000 , c = 5.4022400 , nat = 40 , ntyp = 2 , ecutwfc = 50 , ecutrho = 200 , / &ELECTRONS diagonalization = 'cg' , diago_cg_maxiter = 100, / &ions ion_dynamics = 'bfgs' , / ATOMIC_SPECIES C 12.01070 C.pbe.UPF Si 28.08550 Si.pbe.UPF ATOMIC_POSITIONS angstrom Si -4.190747588 -3.044757516 11.162718476 C -2.795729044 -3.847992579 12.060852994 Si -1.600722647 -4.926521055 11.162717842 C 0.000001268 -4.756383534 12.060853150 Si 1.600725007 -4.926521596 11.162718770 C 2.795731476 -3.847993422 12.060853167 Si 4.190748942 -3.044756226 11.162717803 C 4.523587436 -1.469801550 12.060853190 Si 5.180051253 0.000000694 11.162718733 C 4.523589745 1.469803935 12.060853216 Si 4.190749659 3.044758363 11.162717988 C 2.795730851 3.847993473 12.060853044 Si 1.600723695 4.926520842 11.162718594 C 0.000000041 4.756382431 12.060853090 Si -1.600723820 4.926520895 11.162717958 C -2.795730519 3.847992685 12.060852971 Si -4.190748360 3.044756410 11.162718456 C -4.523587922 1.469802077 12.060852941 Si -5.180051403 -0.000000600 11.162717996 C -4.523588465 -1.469803510 12.060853026 Si -0.000002654 -5.177544927 13.865293482 C 1.469510317 -4.522685823 14.765401504 Si 3.043287487 -4.188717876 13.865293497 C 3.847150315 -2.795117525 14.765402457 Si 4.924134839 -1.599951492 13.865293530 C 4.755432380 0.000001215 14.765401635 Si 4.924136880 1.599953559 13.865293554 C 3.847153015 2.795120144 14.765402158 Si 3.043286323 4.188718335 13.865293276 C 1.469508211 4.522682339 14.765401280 Si -0.000003631 5.177544012 13.865293341 C -1.469481642 4.522600037 14.765402001 Si -3.043280413 4.188721722 13.865293159 C -3.847221793 2.795169566 14.765401062 Si -4.924137438 1.599944917 13.865293132 C -4.755344224 -0.000000802 14.765401847 Si -4.924137902 -1.599946427 13.865293269 C -3.847222292 -2.795170930 14.765401286 Si -3.043278787 -4.188721885 13.865293237 C -1.469479562 -4.522598407 14.765402183 K_POINTS automatic 2 2 6 0 0 0 What's wrong now? <:-( []s, Roberto --------------------------------- Do you Yahoo!? Dress up your holiday email, Hollywood style. Learn more. -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20050104/ce7d09a8/attachment.htm From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Tue Jan 4 16:34:08 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Tue, 4 Jan 2005 16:34:08 +0100 (CET) Subject: [Pw_forum] I/O error in davcio In-Reply-To: <20050104151812.13420.qmail@web54710.mail.yahoo.com> Message-ID: On Tue, 4 Jan 2005, Roberto G. A. Veiga wrote: roberto, RV> Axel: RV> RV> well, I've changed my input as you've suggested and it run, but now RV> I'm experiencing the following error: [...] RV> Program PWSCF v.2.0.4 starts ... RV> Today is 4Jan2005 at 9:43:48 RV> Ultrasoft (Vanderbilt) Pseudopotentials RV> Current dimensions of program pwscf are: RV> ntypx =10 npk =40000 lmax = 3 RV> nchix = 6 ndim = 2000 nbrx = 8 nqfm = 8 RV> Starting configuration read from file SiC_tubo_10x0_ RV> Reading file SiC_tubo_10x0_ are you doing a restart? IIRC, this is only for interrupted runs. if you have changed some parameters, you should use startingpot='file', startingwfc='file' in the &electrons namelist instead. the latter one only works, if you don't change the fft grid (and probably the number of k-points). there should be several similar questions regarding this issue in the mailing archives. RV> total cpu time spent up to now is 144.00 secs RV> iteration # 1 ecut= 50.00 ryd beta=0.70 RV> Conjugate-gradient style diagonalization RV> IOS = 36 RV> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% RV> from davcio : error # 10 RV> i/o error in davcio RV> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% RV> stopping ... RV> 2 RV> hmmm. this looks like you are running out of disk space or a direct access file is too small. you may want to try the attached input file with the pseudopotential files i sent you earlier. worked nicely for me on a single processor linux pc (about 12hrs for the full optmization). [...] -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. -------------- next part -------------- &CONTROL title = 'SiC nanotubo' , calculation = 'relax' , restart_mode = 'from_scratch' , outdir = '/SCRATCH6/akohlmey/tmp/' , pseudo_dir = '/home/akohlmey/pp/' , prefix = 'SiC_tubo_' , / &SYSTEM ibrav = 8 , a = 16.0, b = 16.0, c = 5.40224, nat = 40 , ntyp = 2 , ecutwfc = 20 , ecutrho = 160 , occupations='smearing', degauss=0.01, / &ELECTRONS conv_thr = 1.0e-6, mixing_beta = 0.1, / &ions upscale=10 / ATOMIC_SPECIES C 12.01070 C_VDB_PBE.UPF Si 28.08550 Si_VDB_PBE.UPF ATOMIC_POSITIONS angstrom Si -4.190747588 -3.044757516 11.162718476 C -2.795729044 -3.847992579 12.060852994 Si -1.600722647 -4.926521055 11.162717842 C 0.000001268 -4.756383534 12.060853150 Si 1.600725007 -4.926521596 11.162718770 C 2.795731476 -3.847993422 12.060853167 Si 4.190748942 -3.044756226 11.162717803 C 4.523587436 -1.469801550 12.060853190 Si 5.180051253 0.000000694 11.162718733 C 4.523589745 1.469803935 12.060853216 Si 4.190749659 3.044758363 11.162717988 C 2.795730851 3.847993473 12.060853044 Si 1.600723695 4.926520842 11.162718594 C 0.000000041 4.756382431 12.060853090 Si -1.600723820 4.926520895 11.162717958 C -2.795730519 3.847992685 12.060852971 Si -4.190748360 3.044756410 11.162718456 C -4.523587922 1.469802077 12.060852941 Si -5.180051403 -0.000000600 11.162717996 C -4.523588465 -1.469803510 12.060853026 Si -0.000002654 -5.177544927 13.865293482 C 1.469510317 -4.522685823 14.765401504 Si 3.043287487 -4.188717876 13.865293497 C 3.847150315 -2.795117525 14.765402457 Si 4.924134839 -1.599951492 13.865293530 C 4.755432380 0.000001215 14.765401635 Si 4.924136880 1.599953559 13.865293554 C 3.847153015 2.795120144 14.765402158 Si 3.043286323 4.188718335 13.865293276 C 1.469508211 4.522682339 14.765401280 Si -0.000003631 5.177544012 13.865293341 C -1.469481642 4.522600037 14.765402001 Si -3.043280413 4.188721722 13.865293159 C -3.847221793 2.795169566 14.765401062 Si -4.924137438 1.599944917 13.865293132 C -4.755344224 -0.000000802 14.765401847 Si -4.924137902 -1.599946427 13.865293269 C -3.847222292 -2.795170930 14.765401286 Si -3.043278787 -4.188721885 13.865293237 C -1.469479562 -4.522598407 14.765402183 K_POINTS automatic 1 1 2 0 0 0 From fsoyalp at yyu.edu.tr Tue Jan 4 20:31:08 2005 From: fsoyalp at yyu.edu.tr (Fethi SOYALP) Date: Tue, 4 Jan 2005 21:31:08 +0200 (EET) Subject: [Pw_forum] example06 Message-ID: <1177.194.27.35.27.1104867068.squirrel@194.27.35.27> Dear PWSCF user?s My question is about example06. in example06 matdyn.x calculate vibration modes (for AlAs) at any q-vector from previously calculated IFC?s and save results in matdyn.modes I can determine some modes but not all. how can I determine vibration modes. which ones are LA-TA, which ones are LO-TO. I have need some explanations. q = 0.0000 0.0000 0.0000 I guess no splitting q = 0.1250 0.0000 0.0000 23.8935 T? (may be TA because its vibration is small, but Al vibration is bigger than As vibration. how can I decide ) 23.8935 TA (because As vibration is bigger than Al) 43.6837 L? (LA or LO which one?) 374.1934 TO 374.1934 TO 411.2102 LO q = 0.1250 0.0000 0.0000 46.2977 TA 46.2977 TA 84.7692 L? 370.0075 TO 370.0075 TO 412.4930 LO q = 0.3750 0.0000 0.0000 65.6812 TA 65.6812 TA 121.6146 L? 363.2877 TO 363.2877 TO 413.1999 LO q = 0.5000 0.0000 0.0000 80.5497 80.5497 153.5469 355.7745 355.7745 412.6416 matdyn MODES diagonalizing the dynamical matrix ... q = 0.0000 0.0000 0.0000 ************************************************************************** omega( 1) = 0.000000 [THz] = -0.000009 [cm-1] ( -0.058918 0.000000 -0.055329 0.000000 0.702472 0.000000 ) ( -0.058918 0.000000 -0.055329 0.000000 0.702472 0.000000 ) omega( 2) = 0.000000 [THz] = -0.000007 [cm-1] ( -0.428642 0.000002 0.562314 -0.000002 0.008338 0.000000 ) ( -0.428642 0.000002 0.562314 -0.000002 0.008338 0.000000 ) omega( 3) = 0.000000 [THz] = 0.000001 [cm-1] ( -0.559281 0.000000 -0.425138 0.000000 -0.080393 0.000000 ) ( -0.559281 0.000000 -0.425138 0.000000 -0.080393 0.000000 ) omega( 4) = 11.258455 [THz] = 375.544117 [cm-1] ( 0.000000 0.000000 -0.302638 0.000000 -0.890853 0.000000 ) ( 0.000000 0.000000 0.108982 0.000000 0.320803 0.000000 ) omega( 5) = 11.258455 [THz] = 375.544117 [cm-1] ( 0.000000 0.000000 -0.890853 0.000000 0.302638 0.000000 ) ( 0.000000 0.000000 0.320803 0.000000 -0.108982 0.000000 ) omega( 6) = 12.308719 [THz] = 410.577401 [cm-1] ( 0.940855 -0.000093 0.000000 0.000000 0.000000 0.000000 ) ( -0.338809 0.000034 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.1250 0.0000 0.0000 ************************************************************************** omega( 1) = 0.716305 [THz] = 23.893534 [cm-1] ( 0.000000 0.000000 0.567877 -0.149466 -0.363260 -0.149123 ) ( 0.000000 0.000000 0.534209 -0.309894 -0.345784 0.000000 ) omega( 2) = 0.716305 [THz] = 23.893534 [cm-1] ( 0.000000 0.000000 -0.340285 0.195964 -0.582679 -0.072865 ) ( 0.000000 0.000000 -0.299101 0.173508 -0.617587 0.000000 ) omega( 3) = 1.309595 [THz] = 43.683674 [cm-1] ( -0.580354 0.392046 0.000000 0.000000 0.000000 0.000000 ) ( -0.502160 0.507272 0.000000 0.000000 0.000000 0.000000 ) omega( 4) = 11.217963 [THz] = 374.193441 [cm-1] ( 0.000000 0.000000 0.254308 -0.116312 0.887037 0.143423 ) ( 0.000000 0.000000 -0.082315 0.012605 -0.327810 0.000000 ) omega( 5) = 11.217963 [THz] = 374.193441 [cm-1] ( 0.000000 0.000000 -0.895651 -0.072209 0.219242 0.173592 ) ( 0.000000 0.000000 0.324033 -0.049620 -0.083274 0.000000 ) omega( 6) = 12.327689 [THz] = 411.210163 [cm-1] ( -0.903450 -0.269791 0.000000 0.000000 0.000000 0.000000 ) ( 0.331686 0.031218 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.2500 0.0000 0.0000 ************************************************************************** omega( 1) = 1.387961 [THz] = 46.297692 [cm-1] ( 0.000000 0.000000 0.056876 -0.390542 0.528172 0.250229 ) ( 0.000000 0.000000 -0.101711 -0.199858 0.672587 0.000000 ) omega( 2) = 1.387961 [THz] = 46.297692 [cm-1] ( 0.000000 0.000000 -0.074486 -0.579683 -0.388970 -0.066781 ) ( 0.000000 0.000000 -0.305057 -0.599428 -0.224251 0.000000 ) omega( 3) = 2.541301 [THz] = 84.769239 [cm-1] ( -0.679395 0.039499 0.000000 0.000000 0.000000 0.000000 ) ( -0.659519 0.319212 0.000000 0.000000 0.000000 0.000000 ) omega( 4) = 11.092471 [THz] = 370.007460 [cm-1] ( 0.000000 0.000000 -0.358150 0.384213 -0.741105 -0.247302 ) ( 0.000000 0.000000 0.068753 -0.088635 0.318011 0.000000 ) omega( 5) = 11.092471 [THz] = 370.007460 [cm-1] ( 0.000000 0.000000 0.704268 -0.338233 -0.403478 -0.336298 ) ( 0.000000 0.000000 -0.194913 0.251277 0.112175 0.000000 ) omega( 6) = 12.366147 [THz] = 412.493005 [cm-1] ( 0.921984 0.222108 0.000000 0.000000 0.000000 0.000000 ) ( -0.313330 0.049377 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.3750 0.0000 0.0000 ************************************************************************** omega( 1) = 1.969058 [THz] = 65.681153 [cm-1] ( 0.000000 0.000000 0.086125 -0.379848 0.446754 0.381386 ) ( 0.000000 0.000000 -0.156536 -0.068005 0.688568 0.000000 ) omega( 2) = 1.969058 [THz] = 65.681153 [cm-1] ( 0.000000 0.000000 0.373673 0.453225 0.381268 -0.079602 ) ( 0.000000 0.000000 0.631544 0.274367 0.170670 0.000000 ) omega( 3) = 3.645889 [THz] = 121.614574 [cm-1] ( -0.630898 -0.143777 0.000000 0.000000 0.000000 0.000000 ) ( -0.712206 0.272136 0.000000 0.000000 0.000000 0.000000 ) omega( 4) = 10.891019 [THz] = 363.287718 [cm-1] ( 0.000000 0.000000 -0.543103 0.122318 -0.716708 -0.250860 ) ( 0.000000 0.000000 0.153096 -0.012838 0.299788 0.000000 ) omega( 5) = 10.891019 [THz] = 363.287718 [cm-1] ( 0.000000 0.000000 -0.551575 -0.521887 0.140337 0.538728 ) ( 0.000000 0.000000 0.298739 -0.025050 -0.153633 0.000000 ) omega( 6) = 12.387338 [THz] = 413.199862 [cm-1] ( 0.953343 0.075564 0.000000 0.000000 0.000000 0.000000 ) ( -0.255091 0.142671 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5000 0.0000 0.0000 ************************************************************************** omega( 1) = 2.414802 [THz] = 80.549654 [cm-1] ( 0.000000 0.000000 -0.201412 -0.326135 0.162955 0.568834 ) ( 0.000000 0.000000 -0.473440 0.247084 0.466634 0.000000 ) omega( 2) = 2.414802 [THz] = 80.549654 [cm-1] ( 0.000000 0.000000 0.579683 -0.118719 0.382316 0.027665 ) ( 0.000000 0.000000 0.413685 -0.215899 0.534037 0.000000 ) omega( 3) = 4.603191 [THz] = 153.546931 [cm-1] ( -0.474247 -0.359430 0.000000 0.000000 0.000000 0.000000 ) ( -0.796163 0.109651 0.000000 0.000000 0.000000 0.000000 ) omega( 4) = 10.665779 [THz] = 355.774461 [cm-1] ( 0.000000 0.000000 -0.753733 -0.125154 -0.530457 0.145731 ) ( 0.000000 0.000000 0.280709 -0.066726 0.174215 0.000000 ) omega( 5) = 10.665779 [THz] = 355.774461 [cm-1] ( 0.000000 0.000000 -0.019106 0.549780 -0.296072 -0.704356 ) ( 0.000000 0.000000 -0.169493 0.040290 0.288531 0.000000 ) omega( 6) = 12.370601 [THz] = 412.641579 [cm-1] ( 0.962678 -0.082922 0.000000 0.000000 0.000000 0.000000 ) ( -0.165867 0.197135 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6250 0.0000 0.0000 ************************************************************************** omega( 1) = 2.694521 [THz] = 89.880146 [cm-1] ( 0.000000 0.000000 -0.314902 0.393303 -0.100609 -0.483115 ) ( 0.000000 0.000000 0.240547 -0.048294 -0.665155 0.000000 ) omega( 2) = 2.694521 [THz] = 89.880146 [cm-1] ( 0.000000 0.000000 0.454548 0.192116 0.446765 -0.232920 ) ( 0.000000 0.000000 0.652142 -0.130930 0.245347 0.000000 ) omega( 3) = 5.402029 [THz] = 180.193506 [cm-1] ( 0.381631 0.344340 0.000000 0.000000 0.000000 0.000000 ) ( 0.831606 -0.210282 0.000000 0.000000 0.000000 0.000000 ) omega( 4) = 10.496268 [THz] = 350.120141 [cm-1] ( 0.000000 0.000000 0.655197 0.136423 0.659660 -0.056808 ) ( 0.000000 0.000000 -0.269120 0.018467 -0.202390 0.000000 ) omega( 5) = 10.496268 [THz] = 350.120141 [cm-1] ( 0.000000 0.000000 -0.263976 0.607202 0.079389 -0.664523 ) ( 0.000000 0.000000 -0.201916 0.013855 0.269753 0.000000 ) omega( 6) = 12.323979 [THz] = 411.086429 [cm-1] ( 0.962889 0.168377 0.000000 0.000000 0.000000 0.000000 ) ( -0.145649 0.152579 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... ................... Best Regards Fethi Soyalp From baroni at sissa.it Tue Jan 4 21:48:17 2005 From: baroni at sissa.it (Stefano Baroni) Date: Tue, 4 Jan 2005 21:48:17 +0100 Subject: [Pw_forum] example06 In-Reply-To: <1177.194.27.35.27.1104867068.squirrel@194.27.35.27> References: <1177.194.27.35.27.1104867068.squirrel@194.27.35.27> Message-ID: Dear Fethi: disentangling which-is-which in vibrational frequencies (as well as in electronic-structure calculations) requires the consideration of the vibrational eigenvectors (or, for electronic structure, the eigenfunctions), plus some elementary knowledge of group theory. The distinction between acoustic and optic branches is to much extent conventional (acoustic branches are the lowest-lying, i.e. their frequencies vanish in the long-wavelength limit). All the other branches (i.e. those whose energy is finite in the q->0 limit) are conventionally named "optic". The term "transverse" or "longitudinal" refers to the polarization of the vibration with respect to the direction of propagation of the lattice vibration. This is also to some extent conventional. It is not for vibrations propagating along high-symmetry wave-vectors in, say, cubic materials. In this case, group theory shows that the polarization vector is either parallel (for longitudinal modes) or perpendicular (for transverse modes) to the phonon wave-vector. For low-symmetry crystals, or for low-symmetry directions in high-symmetry materials, lattice vibrations may not be longitudinal nor transverse. In any case, in general, you cannot tell without examining the phonon eigenvectors. However, as a first, very crude, hint degeneracy may also help (see below). See below for some more comments On Jan 4, 2005, at 8:31 PM, Fethi SOYALP wrote: > Dear PWSCF user?s > My question is about example06. in example06 matdyn.x calculate > vibration > modes (for AlAs) at any q-vector from previously calculated IFC?s and > save > results in matdyn.modes > I can determine some modes but not all. how can I determine vibration > modes. which ones are LA-TA, which ones are LO-TO. I have need some > explanations. > > > > q = 0.0000 0.0000 0.0000 > > I guess no splitting You guess? The acoustic mode is 3-fold degenerate. The other three modes are split in a singlet (LO) plus a doublet (TO). Why LT and TO modes are split would require some more explanation, and I would like to urge you to consult any text-book in solid-state physics to understant why. If after studying your favorite text you still do not understand, please revert to us and we will give further help. > > q = 0.1250 0.0000 0.0000 > > 23.8935 T? (may be TA because its vibration is small, but Al > vibration > is bigger than As vibration. how can I decide ) > > 23.8935 TA (because As vibration is bigger than Al) they are both Acoustic (because the frequency is small) and Transverse (because they are doubly degenerate). See below, however, for a more detailed explanation > 43.6837 L? (LA or LO which one?) L! Bravo! L because it is a singlet. A because it is the lowest singlet. > 374.1934 TO > 374.1934 TO > 411.2102 LO Perfect! > q = 0.1250 0.0000 0.0000 according to the output below, this should be 0.25,0,0 ... > 46.2977 TA > 46.2977 TA > 84.7692 L? > 370.0075 TO > 370.0075 TO > 412.4930 LO Here I am confused. What made you guess (almost) every assignement, while you were in doubt for the previous ones .?... > q = 0.3750 0.0000 0.0000 > > 65.6812 TA > 65.6812 TA > 121.6146 L? > 363.2877 TO > 363.2877 TO > 413.1999 LO > > q = 0.5000 0.0000 0.0000 > > 80.5497 > 80.5497 > 153.5469 > 355.7745 > 355.7745 > 412.6416 as above ... > matdyn MODES > > diagonalizing the dynamical matrix ... > > q = 0.0000 0.0000 0.0000 > > *********************************************************************** > *** > omega( 1) = 0.000000 [THz] = -0.000009 [cm-1] > ( -0.058918 0.000000 -0.055329 0.000000 0.702472 > 0.000000 ) > ( -0.058918 0.000000 -0.055329 0.000000 0.702472 > 0.000000 ) > omega( 2) = 0.000000 [THz] = -0.000007 [cm-1] > ( -0.428642 0.000002 0.562314 -0.000002 0.008338 > 0.000000 ) > ( -0.428642 0.000002 0.562314 -0.000002 0.008338 > 0.000000 ) > omega( 3) = 0.000000 [THz] = 0.000001 [cm-1] > ( -0.559281 0.000000 -0.425138 0.000000 -0.080393 > 0.000000 ) > ( -0.559281 0.000000 -0.425138 0.000000 -0.080393 > 0.000000 ) > omega( 4) = 11.258455 [THz] = 375.544117 [cm-1] > ( 0.000000 0.000000 -0.302638 0.000000 -0.890853 > 0.000000 ) > ( 0.000000 0.000000 0.108982 0.000000 0.320803 > 0.000000 ) > omega( 5) = 11.258455 [THz] = 375.544117 [cm-1] > ( 0.000000 0.000000 -0.890853 0.000000 0.302638 > 0.000000 ) > ( 0.000000 0.000000 0.320803 0.000000 -0.108982 > 0.000000 ) > omega( 6) = 12.308719 [THz] = 410.577401 [cm-1] > ( 0.940855 -0.000093 0.000000 0.000000 0.000000 > 0.000000 ) > ( -0.338809 0.000034 0.000000 0.000000 0.000000 > 0.000000 ) > > *********************************************************************** > *** > diagonalizing the dynamical matrix ... Let's skip this, 'cause this would require some more understanding about LO-TO splitting for lattice-periodic vibrations, which I do not know if you have (see above) > q = 0.1250 0.0000 0.0000 > > *********************************************************************** > *** > omega( 1) = 0.716305 [THz] = 23.893534 [cm-1] > ( 0.000000 0.000000 0.567877 -0.149466 -0.363260 > -0.149123 ) > ( 0.000000 0.000000 0.534209 -0.309894 -0.345784 > 0.000000 ) the eigenvectors are given as: ( r-x(1) im-y(1) r-y(1) im-y(1) r-z(1) im-z(1) ) ( r-x(2) im-y(2) r-y(2) im-y(2) r-z(2) im-z(2) ) and so on ... where r- and im- refer to the real and imaginary parts of the eigenvector components xyz are cartesian coordinates (1) and (2) refers to the first and second atom in this case, the vibrational eigenvector has non-vanishing yz components; the wavevector is directed along x, hence the mode is transverse > omega( 2) = 0.716305 [THz] = 23.893534 [cm-1] > ( 0.000000 0.000000 -0.340285 0.195964 -0.582679 > -0.072865 ) > ( 0.000000 0.000000 -0.299101 0.173508 -0.617587 > 0.000000 ) same reasoning as above. note the degeneracy. (there are two perpendicular directions, and only one parallel) > omega( 3) = 1.309595 [THz] = 43.683674 [cm-1] > ( -0.580354 0.392046 0.000000 0.000000 0.000000 > 0.000000 ) > ( -0.502160 0.507272 0.000000 0.000000 0.000000 > 0.000000 ) polarization = x => longitudinal. SINGLET! > omega( 4) = 11.217963 [THz] = 374.193441 [cm-1] > ( 0.000000 0.000000 0.254308 -0.116312 0.887037 > 0.143423 ) > ( 0.000000 0.000000 -0.082315 0.012605 -0.327810 > 0.000000 ) and so forth and so on ... Hope this helps Have fun! Stefano --- Stefano Baroni --- SISSA & DEMOCRITOS National Simulation Center via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528 (fax) Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: text/enriched Size: 7382 bytes Desc: not available Url : /pipermail/attachments/20050104/74ddd42d/attachment.bin From sunsr at ihep.ac.cn Wed Jan 5 03:15:27 2005 From: sunsr at ihep.ac.cn (Shaorui Sun) Date: Wed, 5 Jan 2005 10:15:27 +0800 Subject: [Pw_forum] the error about the phonon at Gamma Message-ID: <200501050157.j051vaQA004144@mail.ihep.ac.cn> Dear all: When I calculate the phonon of HgO at Gamma point, the programme find eighteen irreducible representations, and after the calculation the eighteen representations(the convergence was achieved for all), an error message was shown as follows: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from Multable : error # 2 Not a group %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Who could tell me what is the matter, and how to solve it? Best Regards! S. R. Sun --------------------------------------------- Beijing Synchrotron Radiation Facility Institute of High Energy Physics Chinese Academy of Sciences P. O. Box 918, 100049 Beijing P. R. China Tel: 0086+10 88236710 email:sunsr at ihep.ac.cn From sunsr at ihep.ac.cn Wed Jan 5 07:36:28 2005 From: sunsr at ihep.ac.cn (Shaorui Sun) Date: Wed, 5 Jan 2005 14:36:28 +0800 Subject: [Pw_forum] question about the exchange correlation function Message-ID: <200501050618.j056IcQA026612@mail.ihep.ac.cn> Dear all: In the pw calculation, Is it necessary to set the exchange-correlation function as same as that in the pseudopotential? Best Regards! S. R. Sun --------------------------------------------- Beijing Synchrotron Radiation Facility Institute of High Energy Physics Chinese Academy of Sciences P. O. Box 918, 100049 Beijing P. R. China Tel: 0086+10 88236710 email:sunsr at ihep.ac.cn From tblee at insilicotech.co.kr Wed Jan 5 08:23:40 2005 From: tblee at insilicotech.co.kr (Tae-Bum Lee) Date: Wed, 5 Jan 2005 16:23:40 +0900 Subject: [Pw_forum] question about PWSCF on linux parallel Message-ID: <000001c4f2f7$7abf7c70$a064a8c0@arcadia> Dear, I just installed MPICH 1.2.6 on my linux cluster and executed successfully for parallel example task using mpirun command. But I don't know how I can let the configurator recognize parallel setting on my machine. The installation guide of PWSCF and readme files are not helpful to me for my problem.....For each single processer example of PWSCF has no problem to execution !! If you give me advice, I appreicate greatly. For your information, my last message after configuration is that ; WARNING: parallel environment not detected this program will run in single-processor mode Best Regards, Tae-Bum ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Tae-Bum Lee, Principle Scientist insilicotech Co. Ltd. A-1101, Kolontripolis, 210, Geumgok-Dong, Seongnam, Gyeonggi-Do, 463-805, Korea Tel. +82-31-728-0443 Fax. +82-31-728-0444 tblee at insilicotech.co.kr ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -----Original Message----- From: Tae-Bum Lee [mailto:tblee at insilicotech.co.kr] Sent: Monday, January 03, 2005 2:13 PM To: 'pw_forum at pwscf.org' Subject: question about PWSCF on linux parallel Dear, I am happy to compile the PWSCF using intel fortran 8.1 compilier with library for math on my test machine. When I try to configure PWSCF on my linux cluster header node, the last message of configuraiton need parallel environment information for PWSCF parallel run. At this moment, I don't know which version of MPICH will be recommended and how I can set-up of MPI env. for PWSCF ...... Best Regards, Tae-Bum ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Tae-Bum Lee, Principle Scientist insilicotech Co. Ltd. A-1101, Kolontripolis, 210, Geumgok-Dong, Seongnam, Gyeonggi-Do, 463-805, Korea Tel. +82-31-728-0443 Fax. +82-31-728-0444 tblee at insilicotech.co.kr ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From giannozz at nest.sns.it Wed Jan 5 10:16:05 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 5 Jan 2005 10:16:05 +0100 Subject: [Pw_forum] question about PWSCF on linux parallel In-Reply-To: <000001c4f2f7$7abf7c70$a064a8c0@arcadia> References: <000001c4f2f7$7abf7c70$a064a8c0@arcadia> Message-ID: <200501051016.05633.giannozz@nest.sns.it> On Wednesday 05 January 2005 08:23, Tae-Bum Lee wrote: > I just installed MPICH 1.2.6 on my linux cluster and executed > successfully for parallel example task using mpirun command. > But I don't know how I can let the configurator recognize parallel > setting on my machine. The installation guide of PWSCF and > readme files are not helpful to me for my problem..... they aren't because it is not a problem of PWscf. It is a problem of your (personal or machine) configuration. "configure" looks for "mpif90" in your path and checks if it works. Does "configure" select mpif90 as compiler? if not, your code will be compiled for serial execution. Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Wed Jan 5 10:22:54 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 5 Jan 2005 10:22:54 +0100 Subject: [Pw_forum] the error about the phonon at Gamma In-Reply-To: <200501050157.j051vaQA004144@mail.ihep.ac.cn> References: <200501050157.j051vaQA004144@mail.ihep.ac.cn> Message-ID: <200501051022.54315.giannozz@nest.sns.it> On Wednesday 05 January 2005 03:15, Shaorui Sun wrote: > When I calculate the phonon of HgO at Gamma point [...] > an error message was shown as follows: > from Multable : error # 2 > Not a group very interesting. Could you please provide a test job (input data for pw.x and for ph.x) ? Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Wed Jan 5 10:44:02 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Wed, 5 Jan 2005 10:44:02 +0100 (CET) Subject: [Pw_forum] question about PWSCF on linux parallel In-Reply-To: <000001c4f2f7$7abf7c70$a064a8c0@arcadia> Message-ID: On Wed, 5 Jan 2005, Tae-Bum Lee wrote: dear tae-bum, please have a look at the file README.install. a few pages down, there is a section explaining the use of environment variables to tell configure which compiler to use. in the example it says: ./configure F90=ifort FFLAGS="-Vaxlib -O2 -assume byterecl" \ CC=gcc CFLAGS=-O3 LDFLAGS="-Vaxlib -static but of course you can use other flags there, e.g. F90=mpif90, F77=mpif77 and CC=mpicc (i don't like and thus don't use MPICH, so i don't know under which names the respective compiler wrappers are usually installed). if you have administrator priviledge on your machine and are willing to experiment a little, you can try out one of the lam-mpi rpms from: http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-linux.html#mpi they are built special to support the GNU, PGI and Intel compiler simultaneously (so no fussing around with paths and environment variables). for those: ./configure F90=mpiifort F77=mpiifort CC=mpicc \ FFLAGS="-Vaxlib -O2 -unroll -assume byterecl" CFLAGS=-O3 \ LDFLAGS="-Vaxlib -i-static" workes nicely for me. BTW: on newer linux installations (especially kernel 2.6.x based), it is highly recommended to _not_ link the c library statically, but only the intel provided libraries. how this is properly done depends on the patchlevel of the compiler. for the download version, you need -static-libcxa, for the latest update from premier support, you need -i-static. axel. TBL> Dear, TBL> TBL> I just installed MPICH 1.2.6 on my linux cluster and executed TBL> successfully for parallel example task using mpirun command. TBL> But I don't know how I can let the configurator recognize parallel TBL> setting on my machine. The installation guide of PWSCF and TBL> readme files are not helpful to me for my problem.....For each single TBL> processer example of PWSCF has no problem to execution !! TBL> TBL> If you give me advice, I appreicate greatly. TBL> TBL> For your information, my last message after configuration is that ; TBL> TBL> WARNING: parallel environment not detected TBL> this program will run in single-processor mode TBL> TBL> TBL> Best Regards, TBL> Tae-Bum TBL> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TBL> Tae-Bum Lee, Principle Scientist TBL> insilicotech Co. Ltd. TBL> A-1101, Kolontripolis, 210, Geumgok-Dong, TBL> Seongnam, Gyeonggi-Do, 463-805, Korea TBL> Tel. +82-31-728-0443 TBL> Fax. +82-31-728-0444 TBL> tblee at insilicotech.co.kr TBL> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TBL> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From giannozz at nest.sns.it Wed Jan 5 12:45:18 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 5 Jan 2005 12:45:18 +0100 Subject: [Pw_forum] question about the exchange correlation function In-Reply-To: <200501050618.j056IcQA026612@mail.ihep.ac.cn> References: <200501050618.j056IcQA026612@mail.ihep.ac.cn> Message-ID: <200501051245.18776.giannozz@nest.sns.it> On Wednesday 05 January 2005 07:36, Shaorui Sun wrote: > In the pw calculation, Is it necessary to set the exchange-correlation > function as same as that in the pseudopotential? the xc functional IS forced to be the same as the one written in the pseudopotential file(s), because one should use in the pw calculation the same xc functional that was used to generate the pseudopotential(s). If you want, you can edit the xc functional in the pseudopotential file(s), at your own risk Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From xywu at imr.ac.cn Thu Jan 6 11:58:42 2005 From: xywu at imr.ac.cn (xywu) Date: Thu, 6 Jan 2005 18:58:42 +0800 Subject: [Pw_forum] error in pw.x Message-ID: <000501c4f3de$afc24410$338248d2@www> Dear all , The error occurs in pw.x running: " from readpp : error # 2 inconsistent DFT read " Please give me some advice. Thank you in advance! xywu xywu at imr.ac.cn From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Thu Jan 6 11:55:34 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Thu, 6 Jan 2005 11:55:34 +0100 (CET) Subject: [Pw_forum] error in pw.x In-Reply-To: <000501c4f3de$afc24410$338248d2@www> Message-ID: On Thu, 6 Jan 2005, xywu wrote: > Dear all , > > The error occurs in pw.x running: > > " from readpp : error # 2 > inconsistent DFT read > " > > Please give me some advice. dear xywu, your pseudopotentials are not using the same functional(s). please see previous posts on this mailing list for more details about this topic. axel. > Thank you in advance! > > xywu > xywu at imr.ac.cn > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From lijun_physics at yahoo.com.cn Thu Jan 6 13:14:22 2005 From: lijun_physics at yahoo.com.cn (=?gb2312?q?=C1=A2=BE=FC=20=D5=C5?=) Date: Thu, 6 Jan 2005 20:14:22 +0800 (CST) Subject: [Pw_forum] About installation Message-ID: <20050106121422.75680.qmail@web15603.mail.cnb.yahoo.com> Dear all, I am a user of pwscf package,and I want to update the version,so I downloaded the new version(2.1.1).when I install(I install it in /home/cpmd/pwscf2.1/),I got a error, Afer ./configure make all it echo, t -d bin || mkdir bin ( cd Modules; make all ) make[1]: Entering directory `/home/cpmd/pwscf2.1/Modules' .......... make[1]: *** [cell_base.o] Error 127 make[1]: Leaving directory `/home/cpmd/pwscf2.1/Modules' make: *** [mods] Error 2 best regards! --------------------------------------------- Lijun Zhang postgraduate National Lab of Superhard Materials, Jilin University, ChangChun 130012, China lijun_physics at yahoo.com.cn --------------------------------- Do You Yahoo!? 150??MP3???????????? ??????????????????? 1G??1000??????????? -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20050106/9d3502f5/attachment.htm From silviu at Princeton.EDU Thu Jan 6 20:57:31 2005 From: silviu at Princeton.EDU (Silviu Zilberman) Date: Thu, 06 Jan 2005 14:57:31 -0500 Subject: [Pw_forum] strange problem with input Message-ID: <41DD982B.4080001@Princeton.EDU> Hi, I am trying to do a spin-polarized calculation for a charged molecular system in vacuum (see below the input file). I get a runtime error from the compiler: forrtl: severe (24): end-of-file during read, unit -5, file Internal List-Directed Read I couldn't identify any problems with my input file, but I admit I have only limited experience with pwscf. Any suggestions are greatly appreciated. I use a linux/intel cluster with RH8 and an up-to-date intel V7 compiler (I had problems with the V8.1 compiler). Thanks, Silviu. ------------------------------------------------------------------------ &control calculation='scf' pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' title='Test DTN_CO_hbond gamma only' prefix='DTN_CO_hbond' tprnfor=.true., etot_conv_thr=1e-8, forc_conv_thr=1e-6 / &system ibrav=1, celldm(1) =25.0, nat=29, ntyp= 6, nbnd=68, ecutwfc=30.0, nelec=135, ecutrho=180.0, nr1=128, nr2=128, nr3=128, nr1s=88, nr2s=88, nr3s=88, nspin=2, nelup=68, neldw=67, occupations = 'from_input', starting_magnetization(1)=1.0, starting_magnetization(2)=0.0, starting_magnetization(3)=0.0, starting_magnetization(4)=0.0, starting_magnetization(5)=0.0, starting_magnetization(6)=0.0 / &electrons diagonalization='davidson', mixing_mode='plain', mixing_beta = 0.7, conv_thr = 1.0d-8 / ATOMIC_SPECIES Fe fe_PBE.van S 016-S-gpbe--bm.van O 008-O-gpbe--bm.van N 007-N-gpbe--bm.van C 006-C-gpbe--bm.van H 001-H-gpbe--bm.van ATOMIC_POSITIONS Fe 0.85720064E+01 0.11652506E+02 0.12440106E+02 Fe 0.13580956E+02 0.10724365E+02 0.12776464E+02 S 0.11304998E+02 0.13262380E+02 0.15575250E+02 S 0.11532918E+02 0.13073796E+02 0.95542313E+01 S 0.17218271E+02 0.13470868E+02 0.12643983E+02 O 0.15784826E+02 0.79419992E+01 0.16960659E+02 O 0.58108997E+01 0.87424294E+01 0.86775991E+01 O 0.47305178E+01 0.15628119E+02 0.12189682E+02 O 0.10526325E+02 0.61433920E+01 0.12765676E+02 N 0.10943016E+02 0.17636183E+02 0.12431572E+02 N 0.16106110E+02 0.75557380E+01 0.86134922E+01 N 0.54538515E+01 0.92365466E+01 0.16722747E+02 C 0.12029425E+02 0.16521024E+02 0.10191009E+02 C 0.11891356E+02 0.16656483E+02 0.14795836E+02 C 0.15159513E+02 0.87937034E+01 0.10206898E+02 C 0.14947951E+02 0.90915554E+01 0.15258577E+02 C 0.69920627E+01 0.98707589E+01 0.10173031E+02 C 0.67098909E+01 0.10109927E+02 0.15104887E+02 C 0.19986851E+02 0.11413751E+02 0.12591169E+02 C 0.11092972E+02 0.83137246E+01 0.12696193E+02 C 0.63917900E+01 0.14151226E+02 0.12332573E+02 H 0.13960616E+02 0.16898237E+02 0.14860898E+02 H 0.11024086E+02 0.17719845E+02 0.16358428E+02 H 0.90163437E+01 0.17500478E+02 0.12380238E+02 H 0.14100285E+02 0.16755378E+02 0.10240702E+02 H 0.11267336E+02 0.17493751E+02 0.85188871E+01 H 0.21656485E+02 0.12570615E+02 0.12147971E+02 H 0.20295051E+02 0.10501624E+02 0.14434828E+02 H 0.19765371E+02 0.99495688E+01 0.11135089E+02 K_POINTS 1 0.0 0.0 0.0 1.0 OCCUPATIONS 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.0 -------------- next part -------------- A non-text attachment was scrubbed... Name: silviu.vcf Type: text/x-vcard Size: 272 bytes Desc: not available Url : /pipermail/attachments/20050106/7a131447/attachment.vcf From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Thu Jan 6 22:35:55 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Thu, 6 Jan 2005 22:35:55 +0100 (CET) Subject: [Pw_forum] strange problem with input In-Reply-To: <41DD982B.4080001@Princeton.EDU> Message-ID: On Thu, 6 Jan 2005, Silviu Zilberman wrote: silviu, [...] SZ> the compiler: SZ> SZ> forrtl: severe (24): end-of-file during read, unit -5, file Internal SZ> List-Directed Read SZ> SZ> I couldn't identify any problems with my input file, but I admit I have SZ> only limited experience with pwscf. [...] SZ> ATOMIC_SPECIES SZ> Fe fe_PBE.van SZ> S 016-S-gpbe--bm.van SZ> O 008-O-gpbe--bm.van SZ> N 007-N-gpbe--bm.van SZ> C 006-C-gpbe--bm.van SZ> H 001-H-gpbe--bm.van ^^^^ you forgot the atomic masses here. e.g.: Fe 55.845 Fe_VDB_PBE.UPF S 32.064 S_VDB_PBE.UPF H 1.008 H_VDB_PBE.UPF even though they are not used, they need to be there. [...] SZ> ATOMIC_POSITIONS SZ> Fe 0.85720064E+01 0.11652506E+02 0.12440106E+02 SZ> Fe 0.13580956E+02 0.10724365E+02 0.12776464E+02 SZ> S 0.11304998E+02 0.13262380E+02 0.15575250E+02 ...and this looks like cartisian coordinates in atomic units, so you should use ATOMIC_POSITIONS {bohr}. default is {alat}... hope this helps, axel. [...] -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From silviu at Princeton.EDU Thu Jan 6 22:46:40 2005 From: silviu at Princeton.EDU (Silviu Zilberman) Date: Thu, 06 Jan 2005 16:46:40 -0500 Subject: [Pw_forum] strange problem with input In-Reply-To: References: Message-ID: <41DDB1C0.9030208@Princeton.EDU> Ooops... :-[ , novice error. Thank you Axel! Axel Kohlmeyer wrote: >On Thu, 6 Jan 2005, Silviu Zilberman wrote: > >silviu, > >[...] >SZ> the compiler: >SZ> >SZ> forrtl: severe (24): end-of-file during read, unit -5, file Internal >SZ> List-Directed Read >SZ> >SZ> I couldn't identify any problems with my input file, but I admit I have >SZ> only limited experience with pwscf. > >[...] > >SZ> ATOMIC_SPECIES >SZ> Fe fe_PBE.van >SZ> S 016-S-gpbe--bm.van >SZ> O 008-O-gpbe--bm.van >SZ> N 007-N-gpbe--bm.van >SZ> C 006-C-gpbe--bm.van >SZ> H 001-H-gpbe--bm.van > > ^^^^ >you forgot the atomic masses here. > >e.g.: > Fe 55.845 Fe_VDB_PBE.UPF > S 32.064 S_VDB_PBE.UPF > H 1.008 H_VDB_PBE.UPF > >even though they are not used, they need to be there. > >[...] > >SZ> ATOMIC_POSITIONS >SZ> Fe 0.85720064E+01 0.11652506E+02 0.12440106E+02 >SZ> Fe 0.13580956E+02 0.10724365E+02 0.12776464E+02 >SZ> S 0.11304998E+02 0.13262380E+02 0.15575250E+02 > >...and this looks like cartisian coordinates in >atomic units, so you should use ATOMIC_POSITIONS {bohr}. >default is {alat}... > >hope this helps, > > axel. > >[...] > > > -------------- next part -------------- A non-text attachment was scrubbed... Name: silviu.vcf Type: text/x-vcard Size: 272 bytes Desc: not available Url : /pipermail/attachments/20050106/9062a604/attachment.vcf From eyvaz_isaev at yahoo.com Fri Jan 7 00:56:38 2005 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Thu, 6 Jan 2005 15:56:38 -0800 (PST) Subject: [Pw_forum] About installation In-Reply-To: <20050106121422.75680.qmail@web15603.mail.cnb.yahoo.com> Message-ID: <20050106235638.26243.qmail@web60309.mail.yahoo.com> Hi, What happens if you change to Modules folder and "make" again? Perhaps, there is some configuration error. Bests, Eyvaz. --- b ??? wrote: > Dear all, > I am a user of pwscf package,and I want to update > the version,so I downloaded the new > version(2.1.1).when I install(I install it in > /home/cpmd/pwscf2.1/),I got a error, > > Afer ./configure > make all > it echo, > t -d bin || mkdir bin > ( cd Modules; make all ) > make[1]: Entering directory > `/home/cpmd/pwscf2.1/Modules' > .......... > make[1]: *** [cell_base.o] Error 127 > make[1]: Leaving directory > `/home/cpmd/pwscf2.1/Modules' > make: *** [mods] Error 2 > > best regards! > --------------------------------------------- > Lijun Zhang postgraduate > National Lab of Superhard Materials, Jilin > University, ChangChun 130012, China > lijun_physics at yahoo.com.cn > > > > > > --------------------------------- > Do You Yahoo!? > 150??????MP3????????????????????????> ?????????????????????????????????????? > 1G??????000???????????????)??? __________________________________ Do you Yahoo!? The all-new My Yahoo! - What will yours do? http://my.yahoo.com From yuwen_66 at yahoo.com Fri Jan 7 04:02:57 2005 From: yuwen_66 at yahoo.com (W. YU) Date: Thu, 6 Jan 2005 19:02:57 -0800 (PST) Subject: [Pw_forum] different frequencies within the same q star Message-ID: <20050107030257.14850.qmail@web51010.mail.yahoo.com> Dear pw users, I calculated the phonon mode for a simple cubic system Cu3N at X point, the frequencies are as follows for different q within the same q star. The difference is relatively small,less than 0.6cm-1 for different q in the same q star. In this case, can I safely say the three q point give equivalent results? If so, I still have no idea why for different q in the same star, some of the frequencies are quite close to each other, but some are different? For example, the first and the seventh. Number of q in the star = 3 List of q in the star: 1 0.000000000 0.000000000 0.500000000 2 0.500000000 0.000000000 0.000000000 3 0.000000000 0.500000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.500000000 ) ************************************************************ omega( 1) = 1.701326 [THz] = 56.750488 [cm-1] omega( 2) = 1.701326 [THz] = 56.750488 [cm-1] omega( 3) = 2.518668 [THz] = 84.014282 [cm-1] omega( 4) = 3.048279 [THz] = 101.680323 [cm-1] omega( 5) = 3.437369 [THz] = 114.659034 [cm-1] omega( 6) = 3.437369 [THz] = 114.659034 [cm-1] omega( 7) = 4.451716 [THz] = 148.494263 [cm-1] omega( 8) = 4.451716 [THz] = 148.494263 [cm-1] omega( 9) = 9.721727 [THz] = 324.284046 [cm-1] omega(10) = 19.953855 [THz] = 665.593379 [cm-1] omega(11) = 20.913434 [THz] = 697.601696 [cm-1] omega(12) = 20.913434 [THz] = 697.601696 [cm-1] ************************************************************ Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************ omega( 1) = 1.700992 [THz] = 56.739356 [cm-1] omega( 2) = 1.700992 [THz] = 56.739356 [cm-1] omega( 3) = 2.518671 [THz] = 84.014380 [cm-1] omega( 4) = 3.048254 [THz] = 101.679485 [cm-1] omega( 5) = 3.437367 [THz] = 114.658972 [cm-1] omega( 6) = 3.437367 [THz] = 114.658972 [cm-1] omega( 7) = 4.435882 [THz] = 147.966089 [cm-1] omega( 8) = 4.435882 [THz] = 147.966089 [cm-1] omega( 9) = 9.721788 [THz] = 324.286106 [cm-1] omega(10) = 19.954086 [THz] = 665.601081 [cm-1] omega(11) = 20.913595 [THz] = 697.607081 [cm-1] omega(12) = 20.913595 [THz] = 697.607081 [cm-1] ************************************************************ Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.000000000 ) ************************************************************ omega( 1) = 1.719289 [THz] = 57.349695 [cm-1] omega( 2) = 1.719289 [THz] = 57.349695 [cm-1] omega( 3) = 2.518665 [THz] = 84.014176 [cm-1] omega( 4) = 3.048277 [THz] = 101.680259 [cm-1] omega( 5) = 3.437370 [THz] = 114.659100 [cm-1] omega( 6) = 3.437370 [THz] = 114.659100 [cm-1] omega( 7) = 4.435697 [THz] = 147.959901 [cm-1] omega( 8) = 4.435697 [THz] = 147.959901 [cm-1] omega( 9) = 9.721777 [THz] = 324.285722 [cm-1] omega(10) = 19.953888 [THz] = 665.594483 [cm-1] omega(11) = 20.912939 [THz] = 697.585200 [cm-1] omega(12) = 20.912939 [THz] = 697.585200 [cm-1] ************************************************************ One of the input file is as follows: # self-consistent calculation cat > cu3n.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', prefix='cu3n', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav = 1, celldm(1) = 7.090, nat = 4, ntyp = 2, ecutwfc = 75.0 ,ecutrho=450.0, / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES N 14.00674 N.pz-rrkjus.UPF Cu 63.54600 Cu.pz-d-rrkjus.UPF ATOMIC_POSITIONS alat N 0.000000000 0.000000000 0.000000000 Cu 0.500000000 0.000000000 0.000000000 Cu 0.000000000 0.500000000 0.000000000 Cu 0.000000000 0.000000000 0.500000000 K_POINTS automatic 4 4 4 1 1 1 EOF echo " running the scf calculation...\c" $PW_ROOT/bin/pw.x < cu3n.scf.in > cu3n.scf.out echo " done" # non self-consistent calculation cat > cu3n.nscf.in << EOF &control calculation='phonon' restart_mode='from_scratch', prefix='cu3n', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav = 1, celldm(1) = 7.090, nat = 4, ntyp = 2, ecutwfc = 75.0 ,ecutrho=450.0, / &electrons conv_thr = 1.0d-8 , / &phonon xqq(1) = 0.5, xqq(2) = 0.0, xqq(3) = 0.0 / ATOMIC_SPECIES N 14.00674 N.pz-rrkjus.UPF Cu 63.54600 Cu.pz-d-rrkjus.UPF ATOMIC_POSITIONS alat N 0.000000000 0.000000000 0.000000000 Cu 0.500000000 0.000000000 0.000000000 Cu 0.000000000 0.500000000 0.000000000 Cu 0.000000000 0.000000000 0.500000000 K_POINTS automatic 4 4 4 1 1 1 EOF echo " running the nscf calculation at q=0.5,0.0,0.0...\c" $PW_ROOT/bin/pw.x < cu3n.nscf.in >> cu3n.nscf.out echo " done" # phonon calculation cat > cu3n.ph.in << EOF phonons of cu3n at 0.5,0.0,0.0 &inputph tr2_ph=1.0d-14, prefix='cu3n', amass(1)=14.00674, amass(2)=63.546, outdir='$TMP_DIR/', fildyn='cu3n.dyn' / 0.5 0.0 0.0 EOF echo " running the phonon calculation at q=0.5,0.0,0.0...\c" $PW_ROOT/bin/ph.x < cu3n.ph.in >> cu3n.ph.out echo " done" __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From yuwen_66 at yahoo.com Fri Jan 7 04:36:31 2005 From: yuwen_66 at yahoo.com (W. YU) Date: Thu, 6 Jan 2005 19:36:31 -0800 (PST) Subject: [Pw_forum] phonon frequencies are different when treated as insulator(semiconductor) and metal Message-ID: <20050107033632.89785.qmail@web51001.mail.yahoo.com> Dear pw users, I am doing phonon dispersion calculations for a simple cubic system Cu3N. My band structure calculation has confirmed it is a semiconductor with a gap of about 0.15ev. But as the pressure increases, this system changes to semimental. I once posted a similar problem in this forum and got some answers. I was told that the results should be the same even if I treat an insulator as a metal(with some restrictions for the parameters when treating it as a metal), But I still got different results when I treat it differently as metal or as insulator(semiconductor). I have been driven mad by this problem. So I post is here again with some input and output results. Hope some one could give me more explanations to clear my mind. thanks a lot! Note: in the input file, the lattice parameters correspon to the equilibrium semicondutor case. I know the k point mesh 4x4x4 maybe too small, but the results are quite close for some frequencies and quite different for other frequencies, why this happens? ******************************************************* Treated as metal,input file: #!/bin/sh # set the needed environment variables ESPRESSO_ROOT=$HOME/pwscf/ PSEUDO_DIR=$HOME/pwscf/pseudo/ TMP_DIR=$HOME/pwscf_workspace/tmp # self-consistent calculation cat > cu3n.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', prefix='cu3n', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/', tstress = .true. / &system ibrav = 1, celldm(1) = 7.090, nat = 4, ntyp = 2, ecutwfc = 75.0 ,ecutrho=450.0, occupations = 'smearing', degauss = 0.02 , smearing = 'methfessel-paxton' / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES N 14.00674 N.pz-rrkjus.UPF Cu 63.54600 Cu.pz-d-rrkjus.UPF ATOMIC_POSITIONS N 0.000000000 0.000000000 0.000000000 0 0 0 Cu 0.500000000 0.000000000 0.000000000 0 0 0 Cu 0.000000000 0.500000000 0.000000000 0 0 0 Cu 0.000000000 0.000000000 0.500000000 0 0 0 K_POINTS automatic 4 4 4 1 1 1 EOF echo " running the scf calculation...\c" $ESPRESSO_ROOT/bin/pw.x < cu3n.scf.in > cu3n.scf.out echo " done" # phonons cat > cu3n.phG.in << EOF phonons of Cu3N at Gamma &inputph tr2_ph=1.0d-14, prefix='cu3n', amass(1)=14.00674, amass(2)=63.546, outdir='$TMP_DIR/', fildyn='cu3n.dynG', / 0.0 0.0 0.0 EOF echo " running the phonon calculation at Gamma...\c" $ESPRESSO_ROOT/bin/ph.x < cu3n.phG.in > cu3n.phG.out echo " done" # These are k-points of a (444) uniform grid in the irreducible # Brillouin Zone of the scc lattice (Gamma is treated separately) /bin/rm cu3n.nscf.out cu3n.ph.out qpoints=" 0.25,0.00,0.00\ 0.50,0.00,0.00\ 0.25,0.25,0.00\ 0.50,0.25,0.00\ 0.50,0.50,0.00\ 0.25,0.25,0.25\ 0.50,0.25,0.25\ 0.50,0.50,0.25\ 0.50,0.50,0.50 " for qpoint in $qpoints ; do # non self-consistent calculation qx=`echo $qpoint | cut -d, -f1` qy=`echo $qpoint | cut -d, -f2` qz=`echo $qpoint | cut -d, -f3` cat > cu3n.nscf.in << EOF &control calculation='phonon' restart_mode='from_scratch', prefix='cu3n', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav = 1, celldm(1) = 7.090, nat = 4, ntyp = 2, ecutwfc = 75.0 ,ecutrho=450.0, occupations = 'smearing', degauss = 0.02 , smearing = 'methfessel-paxton' / &electrons conv_thr = 1.0d-8 , / &phonon xqq(1) = $qx, xqq(2) = $qy, xqq(3) = $qz / ATOMIC_SPECIES N 14.00674 N.pz-rrkjus.UPF Cu 63.54600 Cu.pz-d-rrkjus.UPF ATOMIC_POSITIONS N 0.000000000 0.000000000 0.000000000 0 0 0 Cu 0.500000000 0.000000000 0.000000000 0 0 0 Cu 0.000000000 0.500000000 0.000000000 0 0 0 Cu 0.000000000 0.000000000 0.500000000 0 0 0 K_POINTS automatic 4 4 4 1 1 1 EOF echo " running the nscf calculation at q=$qpoint...\c" $ESPRESSO_ROOT/bin/pw.x < cu3n.nscf.in >> cu3n.nscf.out echo " done" # phonon calculation cat > cu3n.ph.in << EOF phonons of Cu3N at $qpoint &inputph tr2_ph=1.0d-14, prefix='cu3n', amass(1)=14.00674, amass(2)=63.546, outdir='$TMP_DIR/', fildyn='dyn.$qpoint' / $qpoint EOF echo " running the phonon calculation at q=$qpoint...\c" $ESPRESSO_ROOT/bin/ph.x < cu3n.ph.in >> cu3n.ph.out echo " done" done cat > q2r.in < C(R)...\c" $ESPRESSO_ROOT/bin/q2r.x < q2r.in > q2r.out echo " done" cat > matdyn.in < matdyn.out echo " done" cat > phdos.in < phdos.out echo " done" echo echo "ALL: done" ***************************************************** ***************************************************** Treated as insolator(semiconductor),input file: #!/bin/sh # set the needed environment variables ESPRESSO_ROOT=$HOME/pwscf/ PSEUDO_DIR=$HOME/pwscf/pseudo/ TMP_DIR=$HOME/pwscf_workspace/tmp1 # self-consistent calculation cat > cu3n.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', prefix='cu3n', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/', tstress = .true. / &system ibrav = 1, celldm(1) = 7.090, nat = 4, ntyp = 2, ecutwfc = 75.0 ,ecutrho=450.0, / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES N 14.00674 N.pz-rrkjus.UPF Cu 63.54600 Cu.pz-d-rrkjus.UPF ATOMIC_POSITIONS N 0.000000000 0.000000000 0.000000000 0 0 0 Cu 0.500000000 0.000000000 0.000000000 0 0 0 Cu 0.000000000 0.500000000 0.000000000 0 0 0 Cu 0.000000000 0.000000000 0.500000000 0 0 0 K_POINTS automatic 4 4 4 1 1 1 EOF echo " running the scf calculation...\c" $ESPRESSO_ROOT/bin/pw.x < cu3n.scf.in > cu3n.scf.out echo " done" # phonons cat > cu3n.phG.in << EOF phonons of Cu3N at Gamma &inputph tr2_ph=1.0d-14, prefix='cu3n', epsil=.true., amass(1)=14.00674, amass(2)=63.546, outdir='$TMP_DIR/', fildyn='cu3n.dynG', / 0.0 0.0 0.0 EOF echo " running the phonon calculation at Gamma...\c" $ESPRESSO_ROOT/bin/ph.x < cu3n.phG.in > cu3n.phG.out echo " done" # These are k-points of a (444) uniform grid in the irreducible # Brillouin Zone of the scc lattice (Gamma is treated separately) /bin/rm cu3n.nscf.out cu3n.ph.out qpoints=" 0.25,0.00,0.00\ 0.50,0.00,0.00\ 0.25,0.25,0.00\ 0.50,0.25,0.00\ 0.50,0.50,0.00\ 0.25,0.25,0.25\ 0.50,0.25,0.25\ 0.50,0.50,0.25\ 0.50,0.50,0.50 " for qpoint in $qpoints ; do # non self-consistent calculation qx=`echo $qpoint | cut -d, -f1` qy=`echo $qpoint | cut -d, -f2` qz=`echo $qpoint | cut -d, -f3` cat > cu3n.nscf.in << EOF &control calculation='phonon' restart_mode='from_scratch', prefix='cu3n', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav = 1, celldm(1) = 7.090, nat = 4, ntyp = 2, ecutwfc = 75.0 ,ecutrho=450.0 / &electrons conv_thr = 1.0d-8 , / &phonon xqq(1) = $qx, xqq(2) = $qy, xqq(3) = $qz / ATOMIC_SPECIES N 14.00674 N.pz-rrkjus.UPF Cu 63.54600 Cu.pz-d-rrkjus.UPF ATOMIC_POSITIONS N 0.000000000 0.000000000 0.000000000 0 0 0 Cu 0.500000000 0.000000000 0.000000000 0 0 0 Cu 0.000000000 0.500000000 0.000000000 0 0 0 Cu 0.000000000 0.000000000 0.500000000 0 0 0 K_POINTS automatic 4 4 4 1 1 1 EOF echo " running the nscf calculation at q=$qpoint...\c" $ESPRESSO_ROOT/bin/pw.x < cu3n.nscf.in >> cu3n.nscf.out echo " done" # phonon calculation cat > cu3n.ph.in << EOF phonons of Cu3N at $qpoint &inputph tr2_ph=1.0d-14, prefix='cu3n', amass(1)=14.00674, amass(2)=63.546, outdir='$TMP_DIR/', fildyn='dyn.$qpoint' / $qpoint EOF echo " running the phonon calculation at q=$qpoint...\c" $ESPRESSO_ROOT/bin/ph.x < cu3n.ph.in >> cu3n.ph.out echo " done" done cat > q2r.in < C(R)...\c" $ESPRESSO_ROOT/bin/q2r.x < q2r.in > q2r.out echo " done" cat > matdyn.in < matdyn.out echo " done" cat > phdos.in < phdos.out echo " done" echo echo "ALL: done" ***************************************************** ***************************************************** Some of the output results: treated as metal: Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.315780 [THz] = 10.533350 [cm-1] omega( 2) = 0.315780 [THz] = 10.533350 [cm-1] omega( 3) = 0.315780 [THz] = 10.533350 [cm-1] omega( 4) = 3.021986 [THz] = 100.803264 [cm-1] omega( 5) = 3.021986 [THz] = 100.803264 [cm-1] omega( 6) = 3.021986 [THz] = 100.803264 [cm-1] omega( 7) = 4.790291 [THz] = 159.787978 [cm-1] omega( 8) = 4.790291 [THz] = 159.787978 [cm-1] omega( 9) = 4.790291 [THz] = 159.787978 [cm-1] omega(10) = 21.171985 [THz] = 706.226098 [cm-1] omega(11) = 21.171985 [THz] = 706.226098 [cm-1] omega(12) = 21.171985 [THz] = 706.226098 [cm-1] ************************************************************************** Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.250000000 0.000000000 0.000000000 2 -0.250000000 0.000000000 0.000000000 3 0.000000000 0.250000000 0.000000000 4 0.000000000 -0.250000000 0.000000000 5 0.000000000 0.000000000 0.250000000 6 0.000000000 0.000000000 -0.250000000 Diagonalizing the dynamical matrix q = ( 0.250000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 1.240214 [THz] = 41.369364 [cm-1] omega( 2) = 1.240214 [THz] = 41.369364 [cm-1] omega( 3) = 2.645508 [THz] = 88.245250 [cm-1] omega( 4) = 2.749801 [THz] = 91.724096 [cm-1] omega( 5) = 3.113789 [THz] = 103.865496 [cm-1] omega( 6) = 3.113789 [THz] = 103.865496 [cm-1] omega( 7) = 4.680720 [THz] = 156.133064 [cm-1] omega( 8) = 4.680720 [THz] = 156.133064 [cm-1] omega( 9) = 7.203053 [THz] = 240.269590 [cm-1] omega(10) = 20.475396 [THz] = 682.990228 [cm-1] omega(11) = 21.089697 [THz] = 703.481243 [cm-1] omega(12) = 21.089697 [THz] = 703.481243 [cm-1] ************************************************************************** Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.500000000 0.000000000 0.000000000 2 0.000000000 0.500000000 0.000000000 3 0.000000000 0.000000000 0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 1.703361 [THz] = 56.818378 [cm-1] omega( 2) = 1.703361 [THz] = 56.818378 [cm-1] omega( 3) = 2.507925 [THz] = 83.655931 [cm-1] omega( 4) = 3.041099 [THz] = 101.440808 [cm-1] omega( 5) = 3.435647 [THz] = 114.601604 [cm-1] omega( 6) = 3.435647 [THz] = 114.601604 [cm-1] omega( 7) = 4.434737 [THz] = 147.927879 [cm-1] omega( 8) = 4.434737 [THz] = 147.927879 [cm-1] omega( 9) = 9.718677 [THz] = 324.182323 [cm-1] omega(10) = 19.972559 [THz] = 666.217279 [cm-1] omega(11) = 20.924142 [THz] = 697.958878 [cm-1] omega(12) = 20.924142 [THz] = 697.958878 [cm-1] ************************************************************************** Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.250000000 0.250000000 0.000000000 2 -0.250000000 -0.250000000 0.000000000 3 -0.250000000 0.250000000 0.000000000 4 0.250000000 -0.250000000 0.000000000 5 0.000000000 -0.250000000 0.250000000 6 0.000000000 -0.250000000 -0.250000000 7 0.000000000 0.250000000 -0.250000000 8 0.000000000 0.250000000 0.250000000 9 -0.250000000 0.000000000 0.250000000 10 -0.250000000 0.000000000 -0.250000000 11 0.250000000 0.000000000 -0.250000000 12 0.250000000 0.000000000 0.250000000 Diagonalizing the dynamical matrix q = ( 0.250000000 0.250000000 0.000000000 ) ************************************************************************** omega( 1) = 1.686703 [THz] = 56.262716 [cm-1] omega( 2) = 2.402942 [THz] = 80.154034 [cm-1] omega( 3) = 2.708175 [THz] = 90.335592 [cm-1] omega( 4) = 2.732119 [THz] = 91.134290 [cm-1] omega( 5) = 3.200703 [THz] = 106.764679 [cm-1] omega( 6) = 3.459543 [THz] = 115.398702 [cm-1] omega( 7) = 4.523122 [THz] = 150.876101 [cm-1] omega( 8) = 6.579514 [THz] = 219.470414 [cm-1] omega( 9) = 7.701478 [THz] = 256.895363 [cm-1] omega(10) = 20.388755 [THz] = 680.100186 [cm-1] omega(11) = 20.415623 [THz] = 680.996404 [cm-1] omega(12) = 20.938536 [THz] = 698.439021 [cm-1] ************************************************************************** ************************************************************************** ************************************************************************** treated as insolator(semiconductor): Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 8.79115 0.00000 0.00000 ) ( 0.00000 8.79115 0.00000 ) ( 0.00000 0.00000 8.79115 ) Effective charges E-U in cartesian axis Z_{alpha}{s,beta} Atom 1 ( -0.86100 0.00000 0.00000 ) ( 0.00000 -0.86100 0.00000 ) ( 0.00000 0.00000 -0.86100 ) Atom 2 ( 1.07428 0.00000 0.00000 ) ( 0.00000 -0.03660 0.00000 ) ( 0.00000 0.00000 -0.03660 ) Atom 3 ( -0.03660 0.00000 0.00000 ) ( 0.00000 1.07428 0.00000 ) ( 0.00000 0.00000 -0.03660 ) Atom 4 ( -0.03660 0.00000 0.00000 ) ( 0.00000 -0.03660 0.00000 ) ( 0.00000 0.00000 1.07428 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.559055 [THz] = 18.648185 [cm-1] omega( 2) = 0.559055 [THz] = 18.648185 [cm-1] omega( 3) = 0.559055 [THz] = 18.648185 [cm-1] omega( 4) = 3.019518 [THz] = 100.720945 [cm-1] omega( 5) = 3.019518 [THz] = 100.720945 [cm-1] omega( 6) = 3.019518 [THz] = 100.720945 [cm-1] omega( 7) = 4.783115 [THz] = 159.548617 [cm-1] omega( 8) = 4.783115 [THz] = 159.548617 [cm-1] omega( 9) = 4.783115 [THz] = 159.548617 [cm-1] omega(10) = 21.153921 [THz] = 705.623535 [cm-1] omega(11) = 21.153921 [THz] = 705.623535 [cm-1] omega(12) = 21.153921 [THz] = 705.623535 [cm-1] ************************************************************************** Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.250000000 0.000000000 0.000000000 2 -0.250000000 0.000000000 0.000000000 3 0.000000000 0.250000000 0.000000000 4 0.000000000 -0.250000000 0.000000000 5 0.000000000 0.000000000 0.250000000 6 0.000000000 0.000000000 -0.250000000 Diagonalizing the dynamical matrix q = ( 0.250000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 1.256465 [THz] = 41.911424 [cm-1] omega( 2) = 1.256465 [THz] = 41.911424 [cm-1] omega( 3) = 2.750305 [THz] = 91.740894 [cm-1] omega( 4) = 2.804905 [THz] = 93.562186 [cm-1] omega( 5) = 3.114438 [THz] = 103.887152 [cm-1] omega( 6) = 3.114438 [THz] = 103.887152 [cm-1] omega( 7) = 4.678704 [THz] = 156.065816 [cm-1] omega( 8) = 4.678704 [THz] = 156.065816 [cm-1] omega( 9) = 7.214252 [THz] = 240.643148 [cm-1] omega(10) = 20.712523 [THz] = 690.900005 [cm-1] omega(11) = 21.075562 [THz] = 703.009755 [cm-1] omega(12) = 21.075562 [THz] = 703.009755 [cm-1] ************************************************************************** Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.500000000 0.000000000 0.000000000 2 0.000000000 0.500000000 0.000000000 3 0.000000000 0.000000000 0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 1.719289 [THz] = 57.349695 [cm-1] omega( 2) = 1.719289 [THz] = 57.349695 [cm-1] omega( 3) = 2.518665 [THz] = 84.014176 [cm-1] omega( 4) = 3.048277 [THz] = 101.680259 [cm-1] omega( 5) = 3.437370 [THz] = 114.659100 [cm-1] omega( 6) = 3.437370 [THz] = 114.659100 [cm-1] omega( 7) = 4.435697 [THz] = 147.959901 [cm-1] omega( 8) = 4.435697 [THz] = 147.959901 [cm-1] omega( 9) = 9.721777 [THz] = 324.285722 [cm-1] omega(10) = 19.953888 [THz] = 665.594483 [cm-1] omega(11) = 20.912939 [THz] = 697.585200 [cm-1] omega(12) = 20.912939 [THz] = 697.585200 [cm-1] ************************************************************************** Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.250000000 0.250000000 0.000000000 2 -0.250000000 -0.250000000 0.000000000 3 -0.250000000 0.250000000 0.000000000 4 0.250000000 -0.250000000 0.000000000 5 0.000000000 -0.250000000 0.250000000 6 0.000000000 -0.250000000 -0.250000000 7 0.000000000 0.250000000 -0.250000000 8 0.000000000 0.250000000 0.250000000 9 -0.250000000 0.000000000 0.250000000 10 -0.250000000 0.000000000 -0.250000000 11 0.250000000 0.000000000 -0.250000000 12 0.250000000 0.000000000 0.250000000 Diagonalizing the dynamical matrix q = ( 0.250000000 0.250000000 0.000000000 ) ************************************************************************** omega( 1) = 1.694087 [THz] = 56.509035 [cm-1] omega( 2) = 2.422894 [THz] = 80.819587 [cm-1] omega( 3) = 2.775360 [THz] = 92.576676 [cm-1] omega( 4) = 2.793209 [THz] = 93.172038 [cm-1] omega( 5) = 3.205310 [THz] = 106.918352 [cm-1] omega( 6) = 3.687580 [THz] = 123.005251 [cm-1] omega( 7) = 4.522735 [THz] = 150.863198 [cm-1] omega( 8) = 6.581124 [THz] = 219.524142 [cm-1] omega( 9) = 7.713332 [THz] = 257.290770 [cm-1] omega(10) = 20.460174 [THz] = 682.482471 [cm-1] omega(11) = 20.598516 [THz] = 687.097091 [cm-1] omega(12) = 20.925678 [THz] = 698.010110 [cm-1] ************************************************************************** __________________________________ Do you Yahoo!? Yahoo! Mail - Helps protect you from nasty viruses. http://promotions.yahoo.com/new_mail From sunsr at ihep.ac.cn Fri Jan 7 08:07:18 2005 From: sunsr at ihep.ac.cn (Shaorui Sun) Date: Fri, 7 Jan 2005 15:7:18 +0800 Subject: [Pw_forum] question about the negative frequency of phonon Message-ID: <200501070652.j076qvaH020902@mail1.ihep.ac.cn> Dear all: I have calculated the phonon at Gamma point of ZnO with hexgonal structure under ambient condition.I find some modes with negative frequency as follows: ************************************************************************** omega( 1) = -6.023360 [THz] = -200.919008 [cm-1] ( -0.000260 0.000000 -0.000147 0.000000 0.330600 0.000000 ) ( 0.000256 0.000000 0.000145 0.000000 0.330106 0.000000 ) ( 0.000292 0.000000 0.000182 0.000000 0.627531 0.000000 ) ( -0.000289 0.000000 -0.000180 0.000000 0.622846 0.000000 ) omega( 2) = -0.299189 [THz] = -9.979948 [cm-1] ( -0.417072 0.000000 -0.241569 0.000000 -0.000508 0.000000 ) ( 0.469981 0.000000 0.271913 0.000000 -0.000476 0.000000 ) ( 0.450138 0.000000 0.260507 0.000000 -0.000209 0.000000 ) ( -0.389246 0.000000 -0.225555 0.000000 -0.000180 0.000000 ) omega( 3) = 0.275355 [THz] = 9.184911 [cm-1] ( 0.237017 0.000000 -0.409752 0.000000 0.000011 0.000000 ) ( -0.276542 0.000000 0.477420 0.000000 -0.000009 0.000000 ) ( -0.264391 0.000000 0.456506 0.000000 -0.000002 0.000000 ) ( 0.220039 0.000000 -0.380530 0.000000 0.000001 0.000000 ) omega( 4) = 1.100562 [THz] = 36.711029 [cm-1] ( 0.279712 0.000000 -0.456681 0.000000 -0.000118 0.000000 ) ( 0.237728 0.000000 -0.387807 0.000000 0.000120 0.000000 ) ( 0.244071 0.000000 -0.398114 0.000000 0.000013 0.000000 ) ( 0.280438 0.000000 -0.457804 0.000000 -0.000013 0.000000 ) omega( 5) = 1.170953 [THz] = 39.059037 [cm-1] ( -0.450273 0.000000 -0.275967 0.000000 0.000207 0.000000 ) ( -0.396246 0.000000 -0.242718 0.000000 -0.000272 0.000000 ) ( -0.405025 0.000000 -0.248069 0.000000 0.000257 0.000000 ) ( -0.450841 0.000000 -0.276283 0.000000 -0.000281 0.000000 ) omega( 6) = 6.662384 [THz] = 222.234680 [cm-1] ( -0.000176 0.000000 0.000057 0.000000 -0.602850 0.000000 ) ( -0.000171 0.000000 0.000061 0.000000 0.606833 0.000000 ) ( -0.000777 0.000000 -0.000465 0.000000 -0.368226 0.000000 ) ( -0.000772 0.000000 -0.000464 0.000000 0.364325 0.000000 ) omega( 7) = 10.028040 [THz] = 334.501631 [cm-1] ( -0.000227 0.000000 -0.000147 0.000000 0.299125 0.000000 ) ( 0.000239 0.000000 0.000152 0.000000 0.295094 0.000000 ) ( -0.000184 0.000000 -0.000172 0.000000 -0.645232 0.000000 ) ( 0.000136 0.000000 0.000148 0.000000 -0.638059 0.000000 ) omega( 8) = 11.000946 [THz] = 366.954510 [cm-1] ( -0.117921 0.000000 0.118231 0.000000 -0.000089 0.000000 ) ( -0.122596 0.000000 0.122893 0.000000 0.000096 0.000000 ) ( 0.490765 0.000000 -0.491427 0.000000 0.000517 0.000000 ) ( 0.479041 0.000000 -0.479741 0.000000 -0.000537 0.000000 ) omega( 9) = 11.004772 [THz] = 367.082115 [cm-1] ( -0.117814 0.000000 -0.117740 0.000000 -0.000393 0.000000 ) ( -0.122545 0.000000 -0.122442 0.000000 0.000417 0.000000 ) ( 0.491707 0.000000 0.490773 0.000000 0.001216 0.000000 ) ( 0.479808 0.000000 0.478952 0.000000 -0.001280 0.000000 ) omega(10) = 13.060803 [THz] = 435.664405 [cm-1] ( 0.130505 0.000000 0.094044 0.000000 0.000121 0.000000 ) ( -0.128151 0.000000 -0.092347 0.000000 0.000102 0.000000 ) ( 0.550546 0.000000 0.396919 0.000000 -0.000356 0.000000 ) ( -0.566967 0.000000 -0.408750 0.000000 -0.000262 0.000000 ) omega(11) = 13.078335 [THz] = 436.249187 [cm-1] ( 0.093791 0.000000 -0.130068 0.000000 -0.000002 0.000000 ) ( -0.092121 0.000000 0.127752 0.000000 -0.000005 0.000000 ) ( 0.397022 0.000000 -0.550781 0.000000 0.000006 0.000000 ) ( -0.408702 0.000000 0.566970 0.000000 0.000028 0.000000 ) omega(12) = 14.976799 [THz] = 499.575570 [cm-1] ( -0.000317 0.000000 -0.000169 0.000000 0.102943 0.000000 ) ( -0.000309 0.000000 -0.000166 0.000000 -0.104318 0.000000 ) ( 0.001156 0.000000 0.000475 0.000000 -0.695521 0.000000 ) ( 0.001206 0.000000 0.000497 0.000000 0.703397 0.000000 ) ************************************************************************** Who could tell what is the meaning of the negative frequency of the first two modes for the system with stable state? Best Regards! S. R. Sun --------------------------------------------- Beijing Synchrotron Radiation Facility Institute of High Energy Physics Chinese Academy of Sciences P. O. Box 918, 100049 Beijing P. R. China Tel: 0086+10 88236710 email:sunsr at ihep.ac.cn From giannozz at nest.sns.it Fri Jan 7 09:51:11 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Fri, 7 Jan 2005 09:51:11 +0100 Subject: [Pw_forum] About installation In-Reply-To: <20050106235638.26243.qmail@web60309.mail.yahoo.com> References: <20050106235638.26243.qmail@web60309.mail.yahoo.com> Message-ID: <200501070951.11193.giannozz@nest.sns.it> wrote: > I want to update the version if you wait a few more days there will be a newer version > > make[1]: *** [cell_base.o] Error 127 the error number contains 0 bits of information. Look at the complete error message, appearing in the lines preceding this one Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Fri Jan 7 10:04:08 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Fri, 7 Jan 2005 10:04:08 +0100 Subject: [Pw_forum] strange problem with input In-Reply-To: <41DD982B.4080001@Princeton.EDU> References: <41DD982B.4080001@Princeton.EDU> Message-ID: <200501071004.08506.giannozz@nest.sns.it> On Thursday 06 January 2005 20:57, Silviu Zilberman wrote: > I use a linux/intel cluster with RH8 and an up-to-date intel V7 > compiler (I had problems with the V8.1 compiler). which kind of problems? -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From raveiga at yahoo.com Fri Jan 7 14:49:57 2005 From: raveiga at yahoo.com (Roberto G. A. Veiga) Date: Fri, 7 Jan 2005 05:49:57 -0800 (PST) Subject: [Pw_forum] Ficticious cell mass In-Reply-To: Message-ID: <20050107134957.41556.qmail@web54710.mail.yahoo.com> By the way, what is the ficticious cell mass (wmass) in variable cell calculation? How do I estimate it? []s, Roberto Axel Kohlmeyer wrote: On Thu, 6 Jan 2005, Silviu Zilberman wrote: silviu, [...] SZ> the compiler: SZ> SZ> forrtl: severe (24): end-of-file during read, unit -5, file Internal SZ> List-Directed Read SZ> SZ> I couldn't identify any problems with my input file, but I admit I have SZ> only limited experience with pwscf. [...] SZ> ATOMIC_SPECIES SZ> Fe fe_PBE.van SZ> S 016-S-gpbe--bm.van SZ> O 008-O-gpbe--bm.van SZ> N 007-N-gpbe--bm.van SZ> C 006-C-gpbe--bm.van SZ> H 001-H-gpbe--bm.van ^^^^ you forgot the atomic masses here. e.g.: Fe 55.845 Fe_VDB_PBE.UPF S 32.064 S_VDB_PBE.UPF H 1.008 H_VDB_PBE.UPF even though they are not used, they need to be there. [...] SZ> ATOMIC_POSITIONS SZ> Fe 0.85720064E+01 0.11652506E+02 0.12440106E+02 SZ> Fe 0.13580956E+02 0.10724365E+02 0.12776464E+02 SZ> S 0.11304998E+02 0.13262380E+02 0.15575250E+02 ...and this looks like cartisian coordinates in atomic units, so you should use ATOMIC_POSITIONS {bohr}. default is {alat}... hope this helps, axel. [...] -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum --------------------------------- Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. --------------------------------- Do you Yahoo!? The all-new My Yahoo! ? Get yours free! -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20050107/d17e42fa/attachment.htm From raveiga at yahoo.com Fri Jan 7 17:51:59 2005 From: raveiga at yahoo.com (Roberto G. A. Veiga) Date: Fri, 7 Jan 2005 08:51:59 -0800 (PST) Subject: [Pw_forum] K-points and the "nscf" calculation In-Reply-To: Message-ID: <20050107165159.32962.qmail@web54703.mail.yahoo.com> Should I use the automatic generation of the k-point grid in a 'nscf' calculation? []s, Roberto --------------------------------- Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. --------------------------------- Do you Yahoo!? Yahoo! Mail - Find what you need with new enhanced search. Learn more. -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20050107/cce82221/attachment.htm From giannozz at nest.sns.it Fri Jan 7 18:58:07 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Fri, 7 Jan 2005 18:58:07 +0100 Subject: [Pw_forum] K-points and the "nscf" calculation In-Reply-To: <20050107165159.32962.qmail@web54703.mail.yahoo.com> References: <20050107165159.32962.qmail@web54703.mail.yahoo.com> Message-ID: <200501071858.07536.giannozz@nest.sns.it> On Friday 07 January 2005 17:51, Roberto G. A. Veiga wrote: > Should I use the automatic generation of the k-point grid > in a 'nscf' calculation? it depends on what you want to calculate. If you need some selected k-points high-symmetry lines (for instance to plot a band structure) you should manually supply the selected points; if you need a uniform grid of k-points (for instance to calculate the DOS with gaussian broadening), you may use the automatic generation; if you want to use tetrahedra (for instance to calculate the DOS with tetrahedra) you must use the automatic generation Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From raveiga at yahoo.com Fri Jan 7 19:02:50 2005 From: raveiga at yahoo.com (Roberto G. A. Veiga) Date: Fri, 7 Jan 2005 10:02:50 -0800 (PST) Subject: [Pw_forum] K-points and the "nscf" calculation In-Reply-To: <200501071858.07536.giannozz@nest.sns.it> Message-ID: <20050107180250.9681.qmail@web54706.mail.yahoo.com> Thank you, Paolo. []s, Roberto Paolo Giannozzi wrote: On Friday 07 January 2005 17:51, Roberto G. A. Veiga wrote: > Should I use the automatic generation of the k-point grid > in a 'nscf' calculation? it depends on what you want to calculate. If you need some selected k-points high-symmetry lines (for instance to plot a band structure) you should manually supply the selected points; if you need a uniform grid of k-points (for instance to calculate the DOS with gaussian broadening), you may use the automatic generation; if you want to use tetrahedra (for instance to calculate the DOS with tetrahedra) you must use the automatic generation Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum --------------------------------- Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. --------------------------------- Do you Yahoo!? The all-new My Yahoo! ? What will yours do? -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20050107/94855fc6/attachment.htm From silviu at Princeton.EDU Fri Jan 7 19:08:03 2005 From: silviu at Princeton.EDU (Silviu Zilberman) Date: Fri, 07 Jan 2005 13:08:03 -0500 Subject: [Pw_forum] strange problem with input In-Reply-To: <200501071004.08506.giannozz@nest.sns.it> References: <41DD982B.4080001@Princeton.EDU> <200501071004.08506.giannozz@nest.sns.it> Message-ID: <41DED003.7020809@Princeton.EDU> It was a SEGV problem in ph.x that was solved, following your advice, by changing compiler from V8 to V7. I posted this problem on Dec. 6 2004. I added the past correspondence below. Thanks, Silviu. Paolo Giannozzi wrote: >On Thursday 06 January 2005 20:57, Silviu Zilberman wrote: > > > >>I use a linux/intel cluster with RH8 and an up-to-date intel V7 >>compiler (I had problems with the V8.1 compiler). >> >> > >which kind of problems? > > > ---------------------------------------------------------------------------- Dear Paolo, Thank you for your reply, indeed it is a compiler issue. Going back to V7 seems to solve the problem. Silviu Paolo Giannozzi wrote: > On Tuesday 07 December 2004 05:46, Silviu Zilberman wrote: > > > >> I am running a simple test case of HCN molecule in vacuum with the ph.x >> code [...]. The program ends with a SEGV that I traced to be in >> subroutine >> solve_e(), at line 349 >> > > > unless it is a well hidden bug, it looks like a compiler problem. > Try different versions of the compiler, or different machines > > Paolo > > > -------------- next part -------------- A non-text attachment was scrubbed... Name: silviu.vcf Type: text/x-vcard Size: 272 bytes Desc: not available Url : /pipermail/attachments/20050107/e7214f0b/attachment.vcf From silviu at Princeton.EDU Fri Jan 7 23:00:28 2005 From: silviu at Princeton.EDU (Silviu Zilberman) Date: Fri, 07 Jan 2005 17:00:28 -0500 Subject: [Pw_forum] inconsistent number of sticks Message-ID: <41DF067C.8040300@Princeton.EDU> Hi, I get this FFT related error: ... * 1 * 7119 /= 7457 * 2 * 7132 /= 7456 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from fft_dlay_set : error # 8 inconsistent number of sticks %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ... What is the meaning of this error? Below is my input file. Thanks, Silviu. ----------------------------------------------------------------------------------------------------------------------- &control calculation='scf' pseudo_dir = '/home/lotus/silviu/Work/Pot/', outdir='/home/lotus/silviu/tmp/DTN_CO_hbond/' title='Test DTN_CO_hbond gamma only' prefix='DTN_CO_hbond' tprnfor=.true., etot_conv_thr=1e-8, forc_conv_thr=1e-6 / &system ibrav=1, celldm(1) =25.0, nat=29, ntyp= 6, nbnd=68, ecutwfc=30.0, nelec=135, ecutrho=300.0, nr1=128, nr2=128, nr3=128, nr1s=88, nr2s=88, nr3s=88, nspin=2, nelup=68, neldw=67, occupations = 'from_input', starting_magnetization(1)=1.0, starting_magnetization(2)=0.0, starting_magnetization(3)=0.0, starting_magnetization(4)=0.0, starting_magnetization(5)=0.0, starting_magnetization(6)=0.0 / &electrons diagonalization='davidson', mixing_mode='plain', mixing_beta = 0.7, conv_thr = 1.0d-8 / ATOMIC_SPECIES Fe 55.845 fe_PBE.van S 31.97207070 016-S-gpbe--bm.van O 15.9994 008-O-gpbe--bm.van N 14.003074002 007-N-gpbe--bm.van C 12.0107 006-C-gpbe--bm.van H 1.0079 001-H-gpbe--bm.van ATOMIC_POSITIONS {bohr} Fe 0.85720064E+01 0.11652506E+02 0.12440106E+02 Fe 0.13580956E+02 0.10724365E+02 0.12776464E+02 S 0.11304998E+02 0.13262380E+02 0.15575250E+02 S 0.11532918E+02 0.13073796E+02 0.95542313E+01 S 0.17218271E+02 0.13470868E+02 0.12643983E+02 O 0.15784826E+02 0.79419992E+01 0.16960659E+02 O 0.58108997E+01 0.87424294E+01 0.86775991E+01 O 0.47305178E+01 0.15628119E+02 0.12189682E+02 O 0.10526325E+02 0.61433920E+01 0.12765676E+02 N 0.10943016E+02 0.17636183E+02 0.12431572E+02 N 0.16106110E+02 0.75557380E+01 0.86134922E+01 N 0.54538515E+01 0.92365466E+01 0.16722747E+02 C 0.12029425E+02 0.16521024E+02 0.10191009E+02 C 0.11891356E+02 0.16656483E+02 0.14795836E+02 C 0.15159513E+02 0.87937034E+01 0.10206898E+02 C 0.14947951E+02 0.90915554E+01 0.15258577E+02 C 0.69920627E+01 0.98707589E+01 0.10173031E+02 C 0.67098909E+01 0.10109927E+02 0.15104887E+02 C 0.19986851E+02 0.11413751E+02 0.12591169E+02 C 0.11092972E+02 0.83137246E+01 0.12696193E+02 C 0.63917900E+01 0.14151226E+02 0.12332573E+02 H 0.13960616E+02 0.16898237E+02 0.14860898E+02 H 0.11024086E+02 0.17719845E+02 0.16358428E+02 H 0.90163437E+01 0.17500478E+02 0.12380238E+02 H 0.14100285E+02 0.16755378E+02 0.10240702E+02 H 0.11267336E+02 0.17493751E+02 0.85188871E+01 H 0.21656485E+02 0.12570615E+02 0.12147971E+02 H 0.20295051E+02 0.10501624E+02 0.14434828E+02 H 0.19765371E+02 0.99495688E+01 0.11135089E+02 K_POINTS 1 0.0 0.0 0.0 1.0 OCCUPATIONS 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.0 -------------- next part -------------- A non-text attachment was scrubbed... Name: silviu.vcf Type: text/x-vcard Size: 272 bytes Desc: not available Url : /pipermail/attachments/20050107/5619de34/attachment.vcf From silviu at Princeton.EDU Fri Jan 7 23:12:11 2005 From: silviu at Princeton.EDU (Silviu Zilberman) Date: Fri, 07 Jan 2005 17:12:11 -0500 Subject: [Pw_forum] inconsistent number of sticks In-Reply-To: <41DF067C.8040300@Princeton.EDU> References: <41DF067C.8040300@Princeton.EDU> Message-ID: <41DF093B.8030400@Princeton.EDU> Problem solved. The messege implys a problem in my mesh size. Sorry for the bandwidth. Silviu. Silviu Zilberman wrote: > Hi, > > I get this FFT related error: > > ... > > * 1 * 7119 /= 7457 > * 2 * 7132 /= 7456 > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > from fft_dlay_set : error # 8 > inconsistent number of sticks > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > ... > > > What is the meaning of this error? Below is my input file. > > Thanks, Silviu. > > ----------------------------------------------------------------------------------------------------------------------- > > > &control > calculation='scf' > pseudo_dir = '/home/lotus/silviu/Work/Pot/', > outdir='/home/lotus/silviu/tmp/DTN_CO_hbond/' > title='Test DTN_CO_hbond gamma only' > prefix='DTN_CO_hbond' > tprnfor=.true., > etot_conv_thr=1e-8, > forc_conv_thr=1e-6 > / > &system > ibrav=1, celldm(1) =25.0, nat=29, ntyp= 6, nbnd=68, > ecutwfc=30.0, nelec=135, ecutrho=300.0, > nr1=128, nr2=128, nr3=128, > nr1s=88, nr2s=88, nr3s=88, > nspin=2, nelup=68, neldw=67, occupations = 'from_input', > starting_magnetization(1)=1.0, > starting_magnetization(2)=0.0, > starting_magnetization(3)=0.0, > starting_magnetization(4)=0.0, > starting_magnetization(5)=0.0, > starting_magnetization(6)=0.0 > / > &electrons > diagonalization='davidson', > mixing_mode='plain', > mixing_beta = 0.7, > conv_thr = 1.0d-8 > / > ATOMIC_SPECIES > Fe 55.845 fe_PBE.van > S 31.97207070 016-S-gpbe--bm.van > O 15.9994 008-O-gpbe--bm.van > N 14.003074002 007-N-gpbe--bm.van > C 12.0107 006-C-gpbe--bm.van > H 1.0079 001-H-gpbe--bm.van > ATOMIC_POSITIONS {bohr} > Fe 0.85720064E+01 0.11652506E+02 0.12440106E+02 > Fe 0.13580956E+02 0.10724365E+02 0.12776464E+02 > S 0.11304998E+02 0.13262380E+02 0.15575250E+02 > S 0.11532918E+02 0.13073796E+02 0.95542313E+01 > S 0.17218271E+02 0.13470868E+02 0.12643983E+02 > O 0.15784826E+02 0.79419992E+01 0.16960659E+02 > O 0.58108997E+01 0.87424294E+01 0.86775991E+01 > O 0.47305178E+01 0.15628119E+02 0.12189682E+02 > O 0.10526325E+02 0.61433920E+01 0.12765676E+02 > N 0.10943016E+02 0.17636183E+02 0.12431572E+02 > N 0.16106110E+02 0.75557380E+01 0.86134922E+01 > N 0.54538515E+01 0.92365466E+01 0.16722747E+02 > C 0.12029425E+02 0.16521024E+02 0.10191009E+02 > C 0.11891356E+02 0.16656483E+02 0.14795836E+02 > C 0.15159513E+02 0.87937034E+01 0.10206898E+02 > C 0.14947951E+02 0.90915554E+01 0.15258577E+02 > C 0.69920627E+01 0.98707589E+01 0.10173031E+02 > C 0.67098909E+01 0.10109927E+02 0.15104887E+02 > C 0.19986851E+02 0.11413751E+02 0.12591169E+02 > C 0.11092972E+02 0.83137246E+01 0.12696193E+02 > C 0.63917900E+01 0.14151226E+02 0.12332573E+02 > H 0.13960616E+02 0.16898237E+02 0.14860898E+02 > H 0.11024086E+02 0.17719845E+02 0.16358428E+02 > H 0.90163437E+01 0.17500478E+02 0.12380238E+02 > H 0.14100285E+02 0.16755378E+02 0.10240702E+02 > H 0.11267336E+02 0.17493751E+02 0.85188871E+01 > H 0.21656485E+02 0.12570615E+02 0.12147971E+02 > H 0.20295051E+02 0.10501624E+02 0.14434828E+02 > H 0.19765371E+02 0.99495688E+01 0.11135089E+02 > K_POINTS > 1 > 0.0 0.0 0.0 1.0 > OCCUPATIONS > 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 > 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 > 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 > 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 > 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 > 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 > 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 > 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 > 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 > 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 > 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 > 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 > 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 > 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.0 > -------------- next part -------------- A non-text attachment was scrubbed... Name: silviu.vcf Type: text/x-vcard Size: 272 bytes Desc: not available Url : /pipermail/attachments/20050107/05d3cb76/attachment.vcf From lijun_physics at yahoo.com.cn Sat Jan 8 03:34:15 2005 From: lijun_physics at yahoo.com.cn (=?gb2312?q?=C1=A2=BE=FC=20=D5=C5?=) Date: Sat, 8 Jan 2005 10:34:15 +0800 (CST) Subject: [Pw_forum] About installation Message-ID: <20050108023415.61923.qmail@web15603.mail.cnb.yahoo.com> Dear all, I am a user of pwscf package,and I want to update the version,so I downloaded the new version(2.1.1).when I install(I install it in /home/cpmd/pwscf2.1/),I got a error, Afer ./configure make all it echo, t -d bin || mkdir bin ( cd Modules; make all ) make[1]: Entering directory `/home/pwscf/pwscf2.1/Modules' cpp -P -traditional -D__LINUX -D__PGI -D__FFTW -D__USE_INTERNAL_FFTW -I. -I../include -I../Modules -I../PW -I../PH cell_base.f90 -o cell_base.F90 pgf90 -fast -r8 -I. -I../include -I../Modules -I../PW -I../PH -D__LINUX -D__PGI -D__FFTW -D__USE_INTERNAL_FFTW -c cell_base.F90 -o cell_base.o pgf90-Fatal-/usr/pgi/linux86/5.2/bin/pgf901 TERMINATED by signal 11 Arguments to /usr/pgi/linux86/5.2/bin/pgf901 /usr/pgi/linux86/5.2/bin/pgf901 cell_base.F90 -opt 2 -terse 1 -inform warn -nohpf -nostatic -x 119 0x100000 -x 15 2 -x 49 0x400004 -x 51 0x20 -x 57 0x4c -x 58 0x10000 -x 124 0x1000 -x 57 0x10000 -x 58 0x8031040 -x 48 3328 -stdinc /usr/pgi/linux86/5.2/include:/usr/local/include:/usr/lib/gcc-lib/i386-redhat-linux/3.2.2/include:/usr/lib/gcc-lib/i386-redhat-linux/3.2.2/include:/usr/include -def unix -def __unix -def __unix__ -def linux -def __linux -def __linux__ -def __inline__= -def i386 -def __i386 -def __i386__ -def __NO_MATH_INLINES -def linux86 -def __THROW= -idir . -idir ../include -idir ../Modules -idir ../PW -idir ../PH -def __LINUX -def __PGI -def __FFTW -def __USE_INTERNAL_FFTW -vect 48 -x 124 0x8 -output /tmp/pgf90aaaaakeDav.ilm make[1]: *** [cell_base.o] Error 127 make[1]: Leaving directory `/home/pwscf/pwscf2.1/Modules' make: *** [mods] Error 2 best regards ------------------------------------------------- Lijun Zhang National Lab of Superhard Materials, Jilin University, ChangChun 130012, China --------------------------------- Do You Yahoo!? 150??MP3???????????? ??????????????????? 1G??1000??????????? -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20050108/677f296e/attachment.htm From lijun_physics at yahoo.com.cn Sat Jan 8 03:43:26 2005 From: lijun_physics at yahoo.com.cn (=?gb2312?q?=C1=A2=BE=FC=20=D5=C5?=) Date: Sat, 8 Jan 2005 10:43:26 +0800 (CST) Subject: [Pw_forum] About installation Message-ID: <20050108024326.570.qmail@web15607.mail.cnb.yahoo.com> Dear all, I am a user of pwscf package,and I want to update the version,so I downloaded the new version(2.1.1).when I install(I install it in /home/cpmd/pwscf2.1/),I got a error, Afer ./configure make all it echo, t -d bin || mkdir bin ( cd Modules; make all ) make[1]: Entering directory `/home/pwscf/pwscf2.1/Modules' cpp -P -traditional -D__LINUX -D__PGI -D__FFTW -D__USE_INTERNAL_FFTW -I. -I../include -I../Modules -I../PW -I../PH cell_base.f90 -o cell_base.F90 pgf90 -fast -r8 -I. -I../include -I../Modules -I../PW -I../PH -D__LINUX -D__PGI -D__FFTW -D__USE_INTERNAL_FFTW -c cell_base.F90 -o cell_base.o pgf90-Fatal-/usr/pgi/linux86/5.2/bin/pgf901 TERMINATED by signal 11 Arguments to /usr/pgi/linux86/5.2/bin/pgf901 /usr/pgi/linux86/5.2/bin/pgf901 cell_base.F90 -opt 2 -terse 1 -inform warn -nohpf -nostatic -x 119 0x100000 -x 15 2 -x 49 0x400004 -x 51 0x20 -x 57 0x4c -x 58 0x10000 -x 124 0x1000 -x 57 0x10000 -x 58 0x8031040 -x 48 3328 -stdinc /usr/pgi/linux86/5.2/include:/usr/local/include:/usr/lib/gcc-lib/i386-redhat-linux/3.2.2/include:/usr/lib/gcc-lib/i386-redhat-linux/3.2.2/include:/usr/include -def unix -def __unix -def __unix__ -def li nux -def __linux -def __linux__ -def __inline__= -def i386 -def __i386 -def __i386__ -def __NO_MATH_INLINES -def linux86 -def __THROW= -idir . -idir ../include -idir ../Modules -idir ../PW -idir ../PH -def __LINUX -def __PGI -def __FFTW -def __USE_INTERNAL_FFTW -vect 48 -x 124 0x8 -output /tmp/pgf90aaaaakeDav.ilm make[1]: *** [cell_base.o] Error 127 make[1]: Leaving directory `/home/pwscf/pwscf2.1/Modules' make: *** [mods] Error 2 best regards ------------------------------------------------- Lijun Zhang National Lab of Superhard Materials, Jilin University, ChangChun 130012, China --------------------------------- Do You Yahoo!? 150??MP3???????????? ??????????????????? 1G??1000??????????? -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20050108/5b86ec12/attachment.htm From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Sat Jan 8 11:58:51 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Sat, 8 Jan 2005 11:58:51 +0100 (CET) Subject: [Pw_forum] About installation In-Reply-To: <20050108024326.570.qmail@web15607.mail.cnb.yahoo.com> Message-ID: On Sat, 8 Jan 2005, [gb2312] ???? ?? wrote: > Dear all, > I am a user of pwscf package,and I want to update the version,so I downloaded the new version(2.1.1).when I install(I install it in /home/cpmd/pwscf2.1/),I got a error, > > Afer ./configure > make all > it echo, > > t -d bin || mkdir bin > ( cd Modules; make all ) > make[1]: Entering directory `/home/pwscf/pwscf2.1/Modules' > cpp -P -traditional -D__LINUX -D__PGI -D__FFTW -D__USE_INTERNAL_FFTW -I. -I../include -I../Modules -I../PW -I../PH cell_base.f90 -o cell_base.F90 > pgf90 -fast -r8 -I. -I../include -I../Modules -I../PW -I../PH -D__LINUX -D__PGI -D__FFTW -D__USE_INTERNAL_FFTW -c cell_base.F90 -o cell_base.o > pgf90-Fatal-/usr/pgi/linux86/5.2/bin/pgf901 TERMINATED by signal 11 > Arguments to /usr/pgi/linux86/5.2/bin/pgf901 > /usr/pgi/linux86/5.2/bin/pgf901 cell_base.F90 -opt 2 -terse 1 -inform warn -nohpf -nostatic -x 119 0x100000 -x 15 2 -x 49 0x400004 -x 51 0x20 -x 57 0x4c -x 58 0x10000 -x 124 0x1000 -x 57 0x10000 -x 58 0x8031040 -x 48 3328 -stdinc /usr/pgi/linux86/5.2/include:/usr/local/include:/usr/lib/gcc-lib/i386-redhat-linux/3.2.2/include:/usr/lib/gcc-lib/i386-redhat-linux/3.2.2/include:/usr/include -def unix -def __unix -def __unix__ -def li nux -def __linux -def __linux__ -def __inline__= -def i386 -def __i386 -def __i386__ -def __NO_MATH_INLINES -def linux86 -def __THROW= -idir . -idir ../include -idir ../Modules -idir ../PW -idir ../PH -def __LINUX -def __PGI -def __FFTW -def __USE_INTERNAL_FFTW -vect 48 -x 124 0x8 -output /tmp/pgf90aaaaakeDav.ilm > make[1]: *** [cell_base.o] Error 127 > make[1]: Leaving directory `/home/pwscf/pwscf2.1/Modules' > make: *** [mods] Error 2 hi, this seems like a problem with your compiler. it might be due to incompatible module files or just a plain bug in the compiler. a few questions: - did you update via patch (if yes, did the patch apply cleanly?)? - or did you unpack the full source archive on top of the old installation (which you should not do)? in any of those cases you need to do 'make clean' before you can do 'make all' (in fact you should always do a 'make clean' whenever you change something in the make.sys file (configure creates a new one!) or the compiler. regards, axel kohlmeyer. > best regards > > > > > > ------------------------------------------------- > Lijun Zhang > National Lab of Superhard Materials, Jilin University, ChangChun 130012, China > > > > --------------------------------- > Do You Yahoo!? > 150????MP3???????????????????????? > ?????????????????????????????????????? > 1G????1000?????????????????????? -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From yonasb at yahoo.com Sun Jan 9 02:27:25 2005 From: yonasb at yahoo.com (Yonas Abraham) Date: Sat, 8 Jan 2005 17:27:25 -0800 (PST) Subject: [Pw_forum] About installation In-Reply-To: <20050108024326.570.qmail@web15607.mail.cnb.yahoo.com> Message-ID: <20050109012725.61950.qmail@web60805.mail.yahoo.com> hi, I have seen this with pfi 5.2 the 32 bit compiler. go to Modules/cell_base.f90 and there are two RESHAPE assignmest that gives an error. It looks a compiler error as the some code compiles fine on pgi 5.2 64 bit compiler. so find those two lines and modifiey it. yonas --- ???? ?? wrote: > Dear all, > I am a user of pwscf package,and I want to update > the version,so I downloaded the new > version(2.1.1).when I install(I install it in > /home/cpmd/pwscf2.1/),I got a error, > > Afer ./configure > make all > it echo, > > t -d bin || mkdir bin > ( cd Modules; make all ) > make[1]: Entering directory > `/home/pwscf/pwscf2.1/Modules' > cpp -P -traditional -D__LINUX -D__PGI -D__FFTW > -D__USE_INTERNAL_FFTW -I. -I../include -I../Modules > -I../PW -I../PH cell_base.f90 -o cell_base.F90 > pgf90 -fast -r8 -I. -I../include -I../Modules > -I../PW -I../PH -D__LINUX -D__PGI -D__FFTW > -D__USE_INTERNAL_FFTW -c cell_base.F90 -o > cell_base.o > pgf90-Fatal-/usr/pgi/linux86/5.2/bin/pgf901 > TERMINATED by signal 11 > Arguments to /usr/pgi/linux86/5.2/bin/pgf901 > /usr/pgi/linux86/5.2/bin/pgf901 cell_base.F90 -opt 2 > -terse 1 -inform warn -nohpf -nostatic -x 119 > 0x100000 -x 15 2 -x 49 0x400004 -x 51 0x20 -x 57 > 0x4c -x 58 0x10000 -x 124 0x1000 -x 57 0x10000 -x 58 > 0x8031040 -x 48 3328 -stdinc > /usr/pgi/linux86/5.2/include:/usr/local/include:/usr/lib/gcc-lib/i386-redhat-linux/3.2.2/include:/usr/lib/gcc-lib/i386-redhat-linux/3.2.2/include:/usr/include > -def unix -def __unix -def __unix__ -def li nux -def > __linux -def __linux__ -def __inline__= -def i386 > -def __i386 -def __i386__ -def __NO_MATH_INLINES > -def linux86 -def __THROW= -idir . -idir ../include > -idir ../Modules -idir ../PW -idir ../PH -def > __LINUX -def __PGI -def __FFTW -def > __USE_INTERNAL_FFTW -vect 48 -x 124 0x8 -output > /tmp/pgf90aaaaakeDav.ilm > make[1]: *** [cell_base.o] Error 127 > make[1]: Leaving directory > `/home/pwscf/pwscf2.1/Modules' > make: *** [mods] Error 2 > > best regards > > > > > > ------------------------------------------------- > Lijun Zhang > National Lab of Superhard Materials, Jilin > University, ChangChun 130012, China > > > > --------------------------------- > Do You Yahoo!? > 150????MP3???????????????????????? > ?????????????????????????????????????? > 1G????1000?????????????????????? From lijun_physics at yahoo.com.cn Mon Jan 10 03:30:21 2005 From: lijun_physics at yahoo.com.cn (=?gb2312?q?=C1=A2=BE=FC=20=D5=C5?=) Date: Mon, 10 Jan 2005 10:30:21 +0800 (CST) Subject: [Pw_forum] About installation In-Reply-To: Message-ID: <20050110023021.39004.qmail@web15601.mail.cnb.yahoo.com> Dear Yonas Abraham,Axel Kohlmeyer, I have done, thanks. best regards! Axel Kohlmeyer wrote: On Sat, 8 Jan 2005, [gb2312] ?? ? wrote: > Dear all, > I am a user of pwscf package,and I want to update the version,so I downloaded the new version(2.1.1).when I install(I install it in /home/cpmd/pwscf2.1/),I got a error, > > Afer ./configure > make all > it echo, > > t -d bin || mkdir bin > ( cd Modules; make all ) > make[1]: Entering directory `/home/pwscf/pwscf2.1/Modules' > cpp -P -traditional -D__LINUX -D__PGI -D__FFTW -D__USE_INTERNAL_FFTW -I. -I../include -I../Modules -I../PW -I../PH cell_base.f90 -o cell_base.F90 > pgf90 -fast -r8 -I. -I../include -I../Modules -I../PW -I../PH -D__LINUX -D__PGI -D__FFTW -D__USE_INTERNAL_FFTW -c cell_base.F90 -o cell_base.o > pgf90-Fatal-/usr/pgi/linux86/5.2/bin/pgf901 TERMINATED by signal 11 > Arguments to /usr/pgi/linux86/5.2/bin/pgf901 > /usr/pgi/linux86/5.2/bin/pgf901 cell_base.F90 -opt 2 -terse 1 -inform warn -nohpf -nostatic -x 119 0x100000 -x 15 2 -x 49 0x400004 -x 51 0x20 -x 57 0x4c -x 58 0x10000 -x 124 0x1000 -x 57 0x10000 -x 58 0x8031040 -x 48 3328 -stdinc /usr/pgi/linux86/5.2/include:/usr/local/include:/usr/lib/gcc-lib/i386-redhat-linux/3.2.2/include:/usr/lib/gcc-lib/i386-redhat-linux/3.2.2/include:/usr/include -def unix -def __unix -def __unix__ -def li nux -def __linux -def __linux__ -def __inline__= -def i386 -def __i386 -def __i386__ -def __NO_MATH_INLINES -def linux86 -def __THROW= -idir . -idir ../include -idir ../Modules -idir ../PW -idir ../PH -def __LINUX -def __PGI -def __FFTW -def __USE_INTERNAL_FFTW -vect 48 -x 124 0x8 -output /tmp/pgf90aaaaakeDav.ilm > make[1]: *** [cell_base.o] Error 127 > make[1]: Leaving directory `/home/pwscf/pwscf2.1/Modules' > make: *** [mods] Error 2 hi, this seems like a problem with your compiler. it might be due to incompatible module files or just a plain bug in the compiler. a few questions: - did you update via patch (if yes, did the patch apply cleanly?)? - or did you unpack the full source archive on top of the old installation (which you should not do)? in any of those cases you need to do 'make clean' before you can do 'make all' (in fact you should always do a 'make clean' whenever you change something in the make.sys file (configure creates a new one!) or the compiler. regards, axel kohlmeyer. > best regards > > > > > > ------------------------------------------------- > Lijun Zhang > National Lab of Superhard Materials, Jilin University, ChangChun 130012, China > > > > --------------------------------- > Do You Yahoo!? > 150??MP3???????????? > ??????????????????? > 1G??1000??????????? -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum ------------------------------------------------- Lijun Zhang National Lab of Superhard Materials, Jilin University, ChangChun 130012, China --------------------------------- Do You Yahoo!? 150??MP3???????????? ??????????????????? 1G??1000??????????? -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20050110/04ddd536/attachment.htm From sefa at fen.bilkent.edu.tr Mon Jan 10 12:11:28 2005 From: sefa at fen.bilkent.edu.tr (sefa at fen.bilkent.edu.tr) Date: Mon, 10 Jan 2005 12:11:28 EET Subject: [Pw_forum] LDA+U Message-ID: Dear Sir, I am new user of PWSCF program. I would like to use LDA+U routine for my magnetic system. Initially I wanted to check the program for Fe. I wanted to find U parameter for Fe. First I run program without U. After that I added U parameters in the input file. I prepared input file like that: &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = '/root/NEWPWSCF/examples/example13/results/nickel/IRON' , pseudo_dir = '/root/NEWPWSCF/pseudo/' , prefix = iron , / &SYSTEM ibrav = 2, A = 5.65 , B = 5.65 , C = 5.65 , cosAB = 0 , cosAC = 0 , cosBC = 0 , nat = 2, ntyp = 2, ecutwfc = 35 , ecutrho = 420 , nbnd = 15, occupations = 'smearing' , degauss = 0.005 , smearing = 'methfessel-paxton' , nspin = 2 , starting_magnetization(1) = 0.7, starting_magnetization(2) = 0.7, lda_plus_u = .true. , Hubbard_U(1) = 0.0, Hubbard_U(2) = 0.0, Hubbard_alpha(1) = 0.1, Hubbard_alpha(2) = 0.0, / &ELECTRONS conv_thr = 1.0e-12 , startingpot = 'file' , startingwfc = 'file' , mixing_mode = 'potential' , mixing_beta = 0.2 , diagonalization = 'david' , diago_thr_init = 6.52e-10 , / ATOMIC_SPECIES Fe1 55.84700 Fe.pz-nd-rrkjus.UPF Fe2 55.84700 Fe.pz-nd-rrkjus.UPF ATOMIC_POSITIONS alat Fe1 0.000000000 0.000000000 0.000000000 Fe2 0.500000000 0.500000000 0.500000000 K_POINTS automatic 8 8 8 0 0 0 When I run the program It gave this error message: --------------------------------------------------------------------- forrtl: severe (24): end-of-file during read, unit 14, file /root/NEWPWSCF/examples/example13/results/nickel/IRON/iron.occup Image PC Routine Line Source pw.x 084F40A8 Unknown Unknown Unknown pw.x 084F390C Unknown Unknown Unknown pw.x 084D1DDD Unknown Unknown Unknown pw.x 08496348 Unknown Unknown Unknown pw.x 084967EB Unknown Unknown Unknown pw.x 084AF4CE Unknown Unknown Unknown pw.x 080DD118 Unknown Unknown Unknown pw.x 080B3DC1 Unknown Unknown Unknown pw.x 0804B248 Unknown Unknown Unknown pw.x 420158D4 Unknown Unknown Unknown pw.x 0804B101 Unknown Unknown Unknown ------------------------------------------------------------------------------- Can you explain what is the meaning of this error? Where do I made a mistake? Thank You for Your help Yours Sincerely, Sefa Dag From giannozz at nest.sns.it Mon Jan 10 11:56:37 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Mon, 10 Jan 2005 11:56:37 +0100 Subject: [Pw_forum] phonon frequencies are different when treated as insulator(semiconductor) and metal In-Reply-To: <20050107033632.89785.qmail@web51001.mail.yahoo.com> References: <20050107033632.89785.qmail@web51001.mail.yahoo.com> Message-ID: <200501101156.37194.giannozz@nest.sns.it> On Friday 07 January 2005 04:36, W. YU wrote: > I am doing phonon dispersion calculations for a simple > cubic system Cu3N. My band structure calculation has > confirmed it is a semiconductor with a gap of about > 0.15ev. [...] I still got different results when I treat it > differently as metal or as insulator(semiconductor). > occupations = 'smearing', degauss = 0.02 , > smearing = 'methfessel-paxton' the smearing "degauss" is in Rydberg (the documentation is not very clear on this point). With a gap of 0.15 eV and a broadening of 0.3 eV or so, your charge density will contain some contribution from conduction bands, so there will be some small differences with respect to the insulator case. Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Mon Jan 10 12:18:24 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Mon, 10 Jan 2005 12:18:24 +0100 Subject: [Pw_forum] different frequencies within the same q star In-Reply-To: <20050107030257.14850.qmail@web51010.mail.yahoo.com> References: <20050107030257.14850.qmail@web51010.mail.yahoo.com> Message-ID: <200501101218.24256.giannozz@nest.sns.it> On Friday 07 January 2005 04:02, W. YU wrote: > I calculated the phonon mode for a simple cubic system > Cu3N at X point, the frequencies are as follows for > different q within the same q star. The difference is > relatively small, less than 0.6cm-1 for different q in > the same q star. In this case, can I safely say the > three q point give equivalent results? I would say so. The results should be exactly the same, but there is always some numerical noise. P. -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From fabris at democritos.it Mon Jan 10 12:25:42 2005 From: fabris at democritos.it (Stefano Fabris) Date: Mon, 10 Jan 2005 12:25:42 +0100 Subject: [Pw_forum] LDA+U In-Reply-To: References: Message-ID: <41E26636.5050000@democritos.it> Hi Sefa, the problem is that you specify startingpot = 'file', which implies that both files, "iron.pot" and "iron.occup" are available. This is not the case. The procedure is to run also the initial LDA calculation with U=0, so specifying something like: lda_plus_u = .true. , Hubbard_U(1) = 0.0, Hubbard_U(2) = 0.0, Hubbard_alpha(1) = 0.0, Hubbard_alpha(2) = 0.0, This allows you to understand which d states are occupied in a standard LDA calculation, and, as a byproduct, produce the "iron.pot" file. Now you are ready to modify the alpha parameters. Hope this helps. Regards, Stefano. sefa at fen.bilkent.edu.tr wrote: > Dear Sir, > > I am new user of PWSCF program. I would like to use LDA+U routine for my magnetic system. Initially I wanted to check the program for Fe. I wanted to find U parameter for Fe. First I run program without U. After that I added U parameters in the input file. I prepared input file like that: > > &CONTROL > calculation = 'scf' , > restart_mode = 'from_scratch' , > outdir = '/root/NEWPWSCF/examples/example13/results/nickel/IRON' , > pseudo_dir = '/root/NEWPWSCF/pseudo/' , > prefix = iron , > / > &SYSTEM > ibrav = 2, > A = 5.65 , > B = 5.65 , > C = 5.65 , > cosAB = 0 , > cosAC = 0 , > cosBC = 0 , > nat = 2, > ntyp = 2, > ecutwfc = 35 , > ecutrho = 420 , > nbnd = 15, > occupations = 'smearing' , > degauss = 0.005 , > smearing = 'methfessel-paxton' , > nspin = 2 , > starting_magnetization(1) = 0.7, > starting_magnetization(2) = 0.7, > lda_plus_u = .true. , > Hubbard_U(1) = 0.0, > Hubbard_U(2) = 0.0, > Hubbard_alpha(1) = 0.1, > Hubbard_alpha(2) = 0.0, > / > &ELECTRONS > conv_thr = 1.0e-12 , > startingpot = 'file' , > startingwfc = 'file' , > mixing_mode = 'potential' , > mixing_beta = 0.2 , > diagonalization = 'david' , > diago_thr_init = 6.52e-10 , > / > ATOMIC_SPECIES > Fe1 55.84700 Fe.pz-nd-rrkjus.UPF > Fe2 55.84700 Fe.pz-nd-rrkjus.UPF > ATOMIC_POSITIONS alat > Fe1 0.000000000 0.000000000 0.000000000 > Fe2 0.500000000 0.500000000 0.500000000 > K_POINTS automatic > 8 8 8 0 0 0 > > > When I run the program It gave this error message: > --------------------------------------------------------------------- > forrtl: severe (24): end-of-file during read, unit 14, file /root/NEWPWSCF/examples/example13/results/nickel/IRON/iron.occup > Image PC Routine Line Source > pw.x 084F40A8 Unknown Unknown Unknown > pw.x 084F390C Unknown Unknown Unknown > pw.x 084D1DDD Unknown Unknown Unknown > pw.x 08496348 Unknown Unknown Unknown > pw.x 084967EB Unknown Unknown Unknown > pw.x 084AF4CE Unknown Unknown Unknown > pw.x 080DD118 Unknown Unknown Unknown > pw.x 080B3DC1 Unknown Unknown Unknown > pw.x 0804B248 Unknown Unknown Unknown > pw.x 420158D4 Unknown Unknown Unknown > pw.x 0804B101 Unknown Unknown Unknown > ------------------------------------------------------------------------------- > > Can you explain what is the meaning of this error? Where do I made a mistake? > > Thank You for Your help > Yours Sincerely, > Sefa Dag > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ----------------------------------------------------------------- Stefano Fabris fabris at democritos.it INFM DEMOCRITOS - SISSA tel: +39 040 3787405 via Beirut 2-4, I-34014 Trieste, Italy fax: +39 040 3787528 ------------------------------------------------------------------ From fabris at democritos.it Mon Jan 10 12:32:11 2005 From: fabris at democritos.it (Stefano Fabris) Date: Mon, 10 Jan 2005 12:32:11 +0100 Subject: [Pw_forum] LDA+U In-Reply-To: <41E26636.5050000@democritos.it> References: <41E26636.5050000@democritos.it> Message-ID: <41E267BB.3000405@democritos.it> Sefa, the initial LDA+U calculation (setting explicitely U=0) I just suggested you to run, clearly produce ALSO the "iron.occup" file. S. > This allows you to understand which d states are occupied in a standard > LDA calculation, and, as a byproduct, produce the "iron.pot" file. Now > you are ready to modify the alpha parameters. Hope this helps. -- ----------------------------------------------------------------- Stefano Fabris fabris at democritos.it INFM DEMOCRITOS - SISSA tel: +39 040 3787405 via Beirut 2-4, I-34014 Trieste, Italy fax: +39 040 3787528 ------------------------------------------------------------------ From cjtan at OptimaNumerics.com Mon Jan 10 15:45:39 2005 From: cjtan at OptimaNumerics.com (C J Kenneth Tan -- OptimaNumerics) Date: Mon, 10 Jan 2005 14:45:39 +0000 (UTC) Subject: [Pw_forum] ph.x In-Reply-To: <200412280950.41498.giannozz@nest.sns.it> References: <200412280950.41498.giannozz@nest.sns.it> Message-ID: You may also use OptimaNumerics Libraries on AIX on POWER and Linux on POWER. OptimaNumerics Libraries provides high performance implementation of LAPACK, 100% compatible with the reference implementation. Kenneth Tan ----------------------------------------------------------------------- News: OptimaNumerics Libraries 3.0: Over 200% Faster ----------------------------------------------------------------------- C. J. Kenneth Tan, Ph.D. OptimaNumerics Ltd. E-mail: cjtan at OptimaNumerics.com Telephone: +44 798 941 7838 Web: http://www.OptimaNumerics.com Facsimile: +44 289 066 3015 ----------------------------------------------------------------------- On 2004-12-28 09:50 +0100 Paolo Giannozzi (giannozz at nest.sns.it) wrote: > Date: Tue, 28 Dec 2004 09:50:41 +0100 > From: Paolo Giannozzi > Reply-To: pw_forum at pwscf.org > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] ph.x > > On Friday 24 December 2004 01:34, Hong, SamPyo wrote: > > > ** ON ENTRY TO ZHPEV PARAMETER NUMBER 1 HAD AN ILLEGAL VALUE > > IBM with ESSL ? ESSL contains a version of ZHPEV that is incompatible > with ZHPEV provided by LAPACK. If __AIX is defined, the former is used. > Load ESSL before LAPACK. > > Paolo > > -- > Paolo Giannozzi e-mail: giannozz at nest.sns.it > Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 > Piazza dei Cavalieri 7 I-56126 Pisa, Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > From konstantin_kudin at yahoo.com Mon Jan 10 16:12:06 2005 From: konstantin_kudin at yahoo.com (Konstantin Kudin) Date: Mon, 10 Jan 2005 07:12:06 -0800 (PST) Subject: [Pw_forum] ph.x In-Reply-To: Message-ID: <20050110151206.25244.qmail@web52001.mail.yahoo.com> Ken, Are you trying to imply that somehow just by using whatever libraries you offer all of the PWSCF build problems would just automatically go away? That would really be magic if it were true! Kostya --- C J Kenneth Tan -- OptimaNumerics wrote: > > You may also use OptimaNumerics Libraries on AIX on POWER and Linux > on > POWER. OptimaNumerics Libraries provides high performance > implementation of LAPACK, 100% compatible with the reference > implementation. > > > Kenneth Tan > ----------------------------------------------------------------------- > News: OptimaNumerics Libraries 3.0: Over 200% Faster > ----------------------------------------------------------------------- > C. J. Kenneth Tan, Ph.D. > OptimaNumerics Ltd. > E-mail: cjtan at OptimaNumerics.com Telephone: +44 798 941 7838 > Web: http://www.OptimaNumerics.com Facsimile: +44 289 066 3015 > ----------------------------------------------------------------------- > > > > > On 2004-12-28 09:50 +0100 Paolo Giannozzi (giannozz at nest.sns.it) > wrote: > > > Date: Tue, 28 Dec 2004 09:50:41 +0100 > > From: Paolo Giannozzi > > Reply-To: pw_forum at pwscf.org > > To: pw_forum at pwscf.org > > Subject: Re: [Pw_forum] ph.x > > > > On Friday 24 December 2004 01:34, Hong, SamPyo wrote: > > > > > ** ON ENTRY TO ZHPEV PARAMETER NUMBER 1 HAD AN ILLEGAL VALUE > > > > IBM with ESSL ? ESSL contains a version of ZHPEV that is > incompatible > > with ZHPEV provided by LAPACK. If __AIX is defined, the former is > used. > > Load ESSL before LAPACK. > > > > Paolo > > > > -- > > Paolo Giannozzi e-mail: giannozz at nest.sns.it > > Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 > > Piazza dei Cavalieri 7 I-56126 Pisa, Italy > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From cjtan at OptimaNumerics.com Mon Jan 10 16:16:26 2005 From: cjtan at OptimaNumerics.com (C J Kenneth Tan -- OptimaNumerics) Date: Mon, 10 Jan 2005 15:16:26 +0000 (UTC) Subject: [Pw_forum] ph.x In-Reply-To: <20050110151206.25244.qmail@web52001.mail.yahoo.com> References: <20050110151206.25244.qmail@web52001.mail.yahoo.com> Message-ID: Hi Kostya, Sorry, if I was not being explicit. I meant that users may use OptimaNumerics Libraries as another option. It provides high performance implementation of LAPACK (and other libraries) and that the LAPACK implementation in OptimaNumerics Libraries is 100% compatible with the reference implementation available at NETLIB. Kenneth Tan ----------------------------------------------------------------------- News: OptimaNumerics Libraries 3.0: Over 200% Faster ----------------------------------------------------------------------- C. J. Kenneth Tan, Ph.D. OptimaNumerics Ltd. E-mail: cjtan at OptimaNumerics.com Telephone: +44 798 941 7838 Web: http://www.OptimaNumerics.com Facsimile: +44 289 066 3015 ----------------------------------------------------------------------- On 2005-01-10 07:12 -0800 Konstantin Kudin (konstantin_kudin at yahoo.com) wrote: > Date: Mon, 10 Jan 2005 07:12:06 -0800 (PST) > From: Konstantin Kudin > Reply-To: pw_forum at pwscf.org > To: pw_forum at pwscf.org, cjtan at OptimaNumerics.com > Subject: Re: [Pw_forum] ph.x > > Ken, > > Are you trying to imply that somehow just by using whatever libraries > you offer all of the PWSCF build problems would just automatically go > away? That would really be magic if it were true! > > Kostya > > > --- C J Kenneth Tan -- OptimaNumerics wrote: > > > > > You may also use OptimaNumerics Libraries on AIX on POWER and Linux > > on > > POWER. OptimaNumerics Libraries provides high performance > > implementation of LAPACK, 100% compatible with the reference > > implementation. > > > > > > Kenneth Tan > > > ----------------------------------------------------------------------- > > News: OptimaNumerics Libraries 3.0: Over 200% Faster > > > ----------------------------------------------------------------------- > > C. J. Kenneth Tan, Ph.D. > > OptimaNumerics Ltd. > > E-mail: cjtan at OptimaNumerics.com Telephone: +44 798 941 7838 > > Web: http://www.OptimaNumerics.com Facsimile: +44 289 066 3015 > > > ----------------------------------------------------------------------- > > > > > > > > > > On 2004-12-28 09:50 +0100 Paolo Giannozzi (giannozz at nest.sns.it) > > wrote: > > > > > Date: Tue, 28 Dec 2004 09:50:41 +0100 > > > From: Paolo Giannozzi > > > Reply-To: pw_forum at pwscf.org > > > To: pw_forum at pwscf.org > > > Subject: Re: [Pw_forum] ph.x > > > > > > On Friday 24 December 2004 01:34, Hong, SamPyo wrote: > > > > > > > ** ON ENTRY TO ZHPEV PARAMETER NUMBER 1 HAD AN ILLEGAL VALUE > > > > > > IBM with ESSL ? ESSL contains a version of ZHPEV that is > > incompatible > > > with ZHPEV provided by LAPACK. If __AIX is defined, the former is > > used. > > > Load ESSL before LAPACK. > > > > > > Paolo > > > > > > -- > > > Paolo Giannozzi e-mail: giannozz at nest.sns.it > > > Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 > > > Piazza dei Cavalieri 7 I-56126 Pisa, Italy > > > _______________________________________________ > > > Pw_forum mailing list > > > Pw_forum at pwscf.org > > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > __________________________________________________ > Do You Yahoo!? > Tired of spam? Yahoo! Mail has the best spam protection around > http://mail.yahoo.com > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > From silviu at Princeton.EDU Tue Jan 11 06:26:19 2005 From: silviu at Princeton.EDU (Silviu Zilberman) Date: Tue, 11 Jan 2005 00:26:19 -0500 Subject: [Pw_forum] about total charge and negative charge density Message-ID: <41E3637B.8030708@Princeton.EDU> Hi, I am doing an SCF calculation for a charged molecular system in vacuum. It is a spin unrestricted system with a total spin 1/2, and charge of -2. The system has 135 electrons. When the SCF calculation starts it prints correctly nelec=135.00 but the initial wavefunction integrates to starting charge = 132.99857 which is as if the system is not charged. I am note sure why it happens and if I should worry about it. A second problem is that I have a relatively high percentage of grid points with a negative charge density: Initial potential from superposition of free atoms npt with |zeta| > 1: 571576, npt tot 2985984, 19.14 % npt with rhoup < 0: 810487, npt tot 2985984, 27.14 % npt with rhodw < 0: 749915, npt tot 2985984, 25.11 % I know that the problem is associated with representing the augmented charge in the ultra-soft PP, but raising the energy cutoff from 180 to 300 Ryd seems to have no significant impact. I believe that it only means that the vacuum area around my system has some small charge oscillations that are probably not very important, but I am not completely sure. How does PWSCF deals with negative charge density? Is it set to zero or some small positive number? I couldn't find in the output file the value of the total negative charge density, to verify if it's small. Below is my input file, and I'll greatly appreciate any comments. Thanks, Silviu. ------------------------------------------------------------------------------------------------------------------------------------- &control calculation='scf' pseudo_dir = '/home/silviu/Work/Pot/', outdir='/home/silviu/tmp/DTN_CO_hbond/' title='Test DTN_CO_hbond gamma only' prefix='DTN_CO_hbond' tprnfor=.true., etot_conv_thr=1e-8, forc_conv_thr=1e-6 / &system ibrav=1, celldm(1) =25.0, nat=29, ntyp= 6, nbnd=68, ecutwfc=30.0, nelec=135, ecutrho=300.0, nspin=2, nelup=68, neldw=67, occupations = 'from_input', starting_magnetization(1)=1.0, starting_magnetization(2)=0.0, starting_magnetization(3)=0.0, starting_magnetization(4)=0.0, starting_magnetization(5)=0.0, starting_magnetization(6)=0.0 / &electrons diagonalization='davidson', mixing_mode='plain', mixing_beta = 0.7, conv_thr = 1.0d-8 / ATOMIC_SPECIES Fe 55.845 fe_PBE.van S 31.97207070 016-S-gpbe--bm.van O 15.9994 008-O-gpbe--bm.van N 14.003074002 007-N-gpbe--bm.van C 12.0107 006-C-gpbe--bm.van H 1.0079 001-H-gpbe--bm.van ATOMIC_POSITIONS {bohr} Fe 0.85720064E+01 0.11652506E+02 0.12440106E+02 Fe 0.13580956E+02 0.10724365E+02 0.12776464E+02 S 0.11304998E+02 0.13262380E+02 0.15575250E+02 S 0.11532918E+02 0.13073796E+02 0.95542313E+01 S 0.17218271E+02 0.13470868E+02 0.12643983E+02 O 0.15784826E+02 0.79419992E+01 0.16960659E+02 O 0.58108997E+01 0.87424294E+01 0.86775991E+01 O 0.47305178E+01 0.15628119E+02 0.12189682E+02 O 0.10526325E+02 0.61433920E+01 0.12765676E+02 N 0.10943016E+02 0.17636183E+02 0.12431572E+02 N 0.16106110E+02 0.75557380E+01 0.86134922E+01 N 0.54538515E+01 0.92365466E+01 0.16722747E+02 C 0.12029425E+02 0.16521024E+02 0.10191009E+02 C 0.11891356E+02 0.16656483E+02 0.14795836E+02 C 0.15159513E+02 0.87937034E+01 0.10206898E+02 C 0.14947951E+02 0.90915554E+01 0.15258577E+02 C 0.69920627E+01 0.98707589E+01 0.10173031E+02 C 0.67098909E+01 0.10109927E+02 0.15104887E+02 C 0.19986851E+02 0.11413751E+02 0.12591169E+02 C 0.11092972E+02 0.83137246E+01 0.12696193E+02 C 0.63917900E+01 0.14151226E+02 0.12332573E+02 H 0.13960616E+02 0.16898237E+02 0.14860898E+02 H 0.11024086E+02 0.17719845E+02 0.16358428E+02 H 0.90163437E+01 0.17500478E+02 0.12380238E+02 H 0.14100285E+02 0.16755378E+02 0.10240702E+02 H 0.11267336E+02 0.17493751E+02 0.85188871E+01 H 0.21656485E+02 0.12570615E+02 0.12147971E+02 H 0.20295051E+02 0.10501624E+02 0.14434828E+02 H 0.19765371E+02 0.99495688E+01 0.11135089E+02 K_POINTS 1 0.0 0.0 0.0 1.0 OCCUPATIONS 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.0 -------------- next part -------------- A non-text attachment was scrubbed... Name: silviu.vcf Type: text/x-vcard Size: 272 bytes Desc: not available Url : /pipermail/attachments/20050111/1b74732e/attachment.vcf From silviu at Princeton.EDU Tue Jan 11 07:09:28 2005 From: silviu at Princeton.EDU (Silviu Zilberman) Date: Tue, 11 Jan 2005 01:09:28 -0500 Subject: [Pw_forum] phonons with lsda and fixed occupation Message-ID: <41E36D98.2030601@Princeton.EDU> Hi, Just to continue on my previous question (see my email from today titled "about total charge and negative charge density"): When I take the output of the scf calculation and run the ph.x code, I get the following error: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from phq_readin : error # 1 phonon with arbitrary occupations not tested %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Is there an untested support for phonon calculations with lsda with fixed occupations, or is it absent? Is there a way around it? Thanks, Silviu. -------------- next part -------------- A non-text attachment was scrubbed... Name: silviu.vcf Type: text/x-vcard Size: 271 bytes Desc: not available Url : /pipermail/attachments/20050111/dd912572/attachment.vcf From ml_wangus at yahoo.com Tue Jan 11 08:40:20 2005 From: ml_wangus at yahoo.com (Ming Wang) Date: Mon, 10 Jan 2005 23:40:20 -0800 (PST) Subject: [Pw_forum] Reply: about total charge and negative charge density Message-ID: <20050111074021.91711.qmail@web51907.mail.yahoo.com> Hi, The starting charge is calculated from free atomic wave function, so it is about 133. You may check the total charge during SCF calculation, it may be 135. ming __________________________________ Do you Yahoo!? Yahoo! Mail - 250MB free storage. Do more. Manage less. http://info.mail.yahoo.com/mail_250 From yuwen_66 at yahoo.com Tue Jan 11 11:12:33 2005 From: yuwen_66 at yahoo.com (W. YU) Date: Tue, 11 Jan 2005 02:12:33 -0800 (PST) Subject: [Pw_forum] more about phonon frequencies are different when treated as insulator or metal Message-ID: <20050111101233.99489.qmail@web51008.mail.yahoo.com> Dear Paolo and all, In order to see whether the value of degause was too large in my previous post with the same title, I have caculated the phonon frequencies of Si at gamma and X points using different values of degause from 0.05-0.005, even a value of 0.005 will affect the frequencies to some extend. This value sure will fall in the band gap of Si and in theory will have no effect even if I treat Si as a metal instead of an insulator. But the results are dispointing. If I increase the number of K points, the results will improve. Must I use a much larger number of K points when I am treating an insulator as a metal instead of an insulator in order get similar results? Why so? __________________________________ Do you Yahoo!? Yahoo! Mail - Find what you need with new enhanced search. http://info.mail.yahoo.com/mail_250 From yuwen_66 at yahoo.com Tue Jan 11 11:24:28 2005 From: yuwen_66 at yahoo.com (W. YU) Date: Tue, 11 Jan 2005 02:24:28 -0800 (PST) Subject: [Pw_forum] K points of the whole BZ or the irreducible part? Message-ID: <20050111102428.87526.qmail@web51002.mail.yahoo.com> Dear PW users, In choosing k points in pw calculation, one can specify kpoints or let the program generate kpoints automatically by giving the mesh. In the output file, the number of kpoints will be printed also. Is the number of kpoints printed the totally number in the whole BZ or just the irreducible part? It seems to be the irreducible part when the kpoints are generated automatically. But by explicitly specifying the kpoints, the output number of kpoints will be exactly the same as the input. In this case, it doesn't seem to be the kpoints in the irreducible part. Am I right? __________________________________ Do you Yahoo!? Yahoo! Mail - Find what you need with new enhanced search. http://info.mail.yahoo.com/mail_250 From giannozz at nest.sns.it Tue Jan 11 11:42:24 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 11 Jan 2005 11:42:24 +0100 Subject: [Pw_forum] K points of the whole BZ or the irreducible part? In-Reply-To: <20050111102428.87526.qmail@web51002.mail.yahoo.com> References: <20050111102428.87526.qmail@web51002.mail.yahoo.com> Message-ID: <200501111142.24144.giannozz@nest.sns.it> On Tuesday 11 January 2005 11:24, W. YU wrote: > [..] Is the number of kpoints printed the totally number > in the whole BZ or just the irreducible part? > > It seems to be the irreducible part when the kpoints > are generated automatically. But by explicitly > specifying the kpoints, the output number of kpoints > will be exactly the same as the input. In this case, > it doesn't seem to be the kpoints in the irreducible > part. Am I right? from the manual: --------------------------------------------------------------------- Note about k points: The k-point grid can be either automatically generated or manually provided as a list of k-points and a weight in the Irreducible Brillouin Zone only of the Bravais lattice of the crystal. The code will generate (unless instructed not to do so: see variable "nosym") all required k-points and weights if the symmetry of the system is lower than the symmetry of the Bravais lattice. The automatic generation of k-points follows the convention of Monkhorst and Pack. --------------------------------------------------------------------- -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From degironc at sissa.it Tue Jan 11 12:23:30 2005 From: degironc at sissa.it (Stefano de Gironcoli) Date: Tue, 11 Jan 2005 12:23:30 +0100 Subject: [Pw_forum] more about phonon frequencies are different when treated as insulator or metal References: <20050111101233.99489.qmail@web51008.mail.yahoo.com> Message-ID: <41E3B732.8000505@sissa.it> when trying to describe Si as a metal what kind of smearing are you using ? Methfessel and Paxton or gaussian or something else ? MP scheme, although in principle"better" than gaussain for *real* metals, suffers of the fact that the corresponding occupation function is not positive definite. Usually this is not a problem with many k-points but may give spurious results with few points and a small degauss.... Try simple gaussian or Marzari-Vanderbilt cold smearing scheme that combines a nice (lack of) dependence of the results on the smearing width and a positive definite occupation. Stefano de Gironcoli W. YU wrote: >Dear Paolo and all, > >In order to see whether the value of degause was too >large in my previous post with the same title, I have >caculated the phonon frequencies of Si at gamma and X >points using different values of degause from >0.05-0.005, even a value of 0.005 will affect the >frequencies to some extend. This value sure will fall >in the band gap of Si and in theory will have no >effect even if I treat Si as a metal instead of an >insulator. But the results are dispointing. > >If I increase the number of K points, the results will >improve. Must I use a much larger number of K points >when I am treating an insulator as a metal instead of >an insulator in order get similar results? Why so? > > > > >__________________________________ >Do you Yahoo!? >Yahoo! Mail - Find what you need with new enhanced search. >http://info.mail.yahoo.com/mail_250 >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > > From katalin.gaal-nagy at physik.uni-regensburg.de Tue Jan 11 12:42:34 2005 From: katalin.gaal-nagy at physik.uni-regensburg.de (Katalin Gaal-Nagy) Date: Tue, 11 Jan 2005 12:42:34 +0100 (CET) Subject: [Pw_forum] more about phonon frequencies are different when treated as insulator or metal In-Reply-To: <41E3B732.8000505@sissa.it> References: <20050111101233.99489.qmail@web51008.mail.yahoo.com> <41E3B732.8000505@sissa.it> Message-ID: > when trying to describe Si as a metal what kind of smearing are you using ? > Methfessel and Paxton or gaussian or something else ? > MP scheme, although in principle"better" than gaussain for *real* > metals, suffers > of the fact that the corresponding occupation function is not positive > definite. > Usually this is not a problem with many k-points but may give spurious > results > with few points and a small degauss.... > Try simple gaussian or Marzari-Vanderbilt cold smearing scheme that combines > a nice (lack of) dependence of the results on the smearing width and a > positive definite > occupation. Are you sure, that the cold smearing of Marzari-Vanderbilt is positive definite? We had also some problems with the occupation numbers using Marzari-Vanderbilt, which have been similar to the use of Methfessel-Paxton, so we thought that the occupation function is also not positive definite, but I never checked it out. Greetings, Katalin From degironc at sissa.it Tue Jan 11 15:27:01 2005 From: degironc at sissa.it (Stefano de Gironcoli) Date: Tue, 11 Jan 2005 15:27:01 +0100 Subject: [Pw_forum] more about phonon frequencies are different when treated as insulator or metal References: <20050111101233.99489.qmail@web51008.mail.yahoo.com> <41E3B732.8000505@sissa.it> Message-ID: <41E3E235.4060703@sissa.it> Katalin Gaal-Nagy wrote: >Are you sure, that the cold smearing of Marzari-Vanderbilt is positive >definite? > have a look to the attached file containing f(x) for gaussian, Methfessel-Paxton and Marzari-Vanderbilt smearing functions . My understanding of the problems of bad convergence and/or convergence to "wrong" occupations that sometime occurs with m-p smearing with few k-points was based on the idea that m-p was not positive definite so that 1) some eigenstates contribute with negative weight to the charge density 2) the occupation function is non-monotonic and therefore the number of electrons IS NOT a monotonically increasing function of the Fermi energy as it should. m-v scheme cures the first problem but not the second one and maybe this is the origin of the problems you experienced. I would expect thatfor a real metal when enough k-points are included in the sampling the function N(E_F) should become strictly increasing with E_F , both with m-p and m-v. When treating an insulator as a metal some problem can occurs and gaussian smearing is more safe. stefano -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: occupations.txt Url: /pipermail/attachments/20050111/50ec4db6/attachment.txt From goranka.bilalbegovic at zg.htnet.hr Tue Jan 11 23:51:39 2005 From: goranka.bilalbegovic at zg.htnet.hr (Goranka Bilalbegovic) Date: Tue, 11 Jan 2005 23:51:39 +0100 Subject: [Pw_forum] intel 8.1, install as not the root user Message-ID: <41E4587B.9030500@zg.htnet.hr> Hello, I know that this is not directly an Espresso question, but still Intel compiler is perhaps the most used here. I would like to install the recent version of 8.1 (l_fc_pu_8.1.021.tar.gz) in my own directory (and also later mpich) on the 64 bit processors (64 bit suse linux) cluster. I did several times such installations for the 32-bit processors and intel 7.*. There it was easy to avoid default as a root user installation (~ 2 short lines of rpm). In 8.1 everything is different. I found a long story at: http://archive.daniel-baumann.ch/linux-from-scratch/hints/intel-fortran-compiler/intel-fortran-compiler-8.1.021-1.txt I did 2.1 and 2.2 (compiler and debugger installations), but have a problem with: "4.2. Environment variables". I have started to copy these long lines (and of course I have changed the names of directories to my own), but found the errors such as: sed: -e expression #1, char 45: unterminated `s' command sed: -e expression #1, char 17: unknown option to `s' I think that I am not writing correctly some /, \ and spaces, but I am not able to figure what is wrong. Is this true that installation of 8.1 as a non-root user have to be that long ? If I have installed the compiler in /home/goranka/opt then how (for example) the line (here copy/pasted from the web page): sed -i -e 's/\/include/\/opt\/include/g' /opt/bin/ifc.cfg should go ? Thank you very much for help. Best regards, Goranka From yuwen_66 at yahoo.com Wed Jan 12 06:15:05 2005 From: yuwen_66 at yahoo.com (W. YU) Date: Tue, 11 Jan 2005 21:15:05 -0800 (PST) Subject: [Pw_forum] more about K points of the whole BZ or the irreducible part? Message-ID: <20050112051505.3951.qmail@web51004.mail.yahoo.com> >from the manual: >------------------------------------------------------ >Note about k points: >The k-point grid can be either automatically >generated or manually provided as a list of k-points >and a weight in the Irreducible Brillouin Zone only >of the Bravais lattice of the crystal.The code will >generate (unless instructed not to do so: see >variable "nosym") all required k-points and weights >if the symmetry of >the system is lower than the symmetry of the Bravais >lattice. The automatic generation of k-points follows >the convention of Monkhorst and Pack. ------------------------------------------------------ >Paolo Giannozzi Sorry, I still don't quite understand here. What does it mean by "all required k-points "? Those outside the irreducible part of the BZ? >if the symmetry of >the system is lower than the symmetry of the Bravais >lattice." What's the meaning of "the symmetry of the system is lower than the symmetry of the Bravais lattice"? Are there other occasions when the code doesn't need to generate all the other k-points? By the way, I know there is a small tool called kpoints which generate kpoints according to the convention of Monkhorst and Pack. But it seems the PW automatically generated kpoints are not always the same as those by this program. Do they use the same scheme? How did the following 10 kpoints in example2 generated? It doesn't seems to be generated either by kpoints tool or the PW automatic generating code. Either non-shifted or shifted. best regards, W. YU ====================================================== 10 0.1250000 0.1250000 0.1250000 1.00 0.1250000 0.1250000 0.3750000 3.00 0.1250000 0.1250000 0.6250000 3.00 0.1250000 0.1250000 0.8750000 3.00 0.1250000 0.3750000 0.3750000 3.00 0.1250000 0.3750000 0.6250000 6.00 0.1250000 0.3750000 0.8750000 6.00 0.1250000 0.6250000 0.6250000 3.00 0.3750000 0.3750000 0.3750000 1.00 0.3750000 0.3750000 0.6250000 3.00 __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From degironc at sissa.it Wed Jan 12 14:20:31 2005 From: degironc at sissa.it (Stefano de Gironcoli) Date: Wed, 12 Jan 2005 14:20:31 +0100 Subject: [Pw_forum] more about K points of the whole BZ or the irreducible part? References: <20050112051505.3951.qmail@web51004.mail.yahoo.com> Message-ID: <41E5241F.90203@sissa.it> When you chose to provide manually the k-point for a given structure the code trusts you and assumes that you knows that the k-points you provide are a good-sampling for the BRAVAIS LATTICE of your system. IF the actual crystal symmetry of your system is LOWER that the one of the Bravais lattice then the k-points given in input are expanded with those that would be equivalent to the original ones for the full symmetry but aren't due to the lower symmetry. example: In a system with cubic Bravais lattice but where x,y, and z direction are inequivalent due to the positions of the atom in the unit cell. the single k-point (1.0, 0.0, 0.0) is expanded in the three points (1.0,0.0,0.0),(0.0,1.0,0.0),(0.0,0.0,1.0). If the crystal symmetry is instead cubic the original k-point is kept. The code correctly takes into account the multiplicity of the points in the star of equivalent k-points and rescales the weights accordingly. >Sorry, I still don't quite understand here. What does >it mean by "all required k-points "? Those outside >the irreducible part of the BZ? > > those outside the Bravais Lattice Irrreducible part of the BZ but inside the irreducible part of "your crystal" BZ >>if the symmetry of >>the system is lower than the symmetry of the Bravais >>lattice." >> >> > >What's the meaning of "the symmetry of the system is >lower than the symmetry of the Bravais lattice"? Are >there other occasions when the code doesn't need to >generate all the other k-points? > > what matters for the symmetrization is the point group of your CRYSTAL which is a sub group of the point group of your Bravais lattice. >By the way, I know there is a small tool called >kpoints which generate kpoints according to the >convention of Monkhorst and Pack. But it seems the PW >automatically generated kpoints are not always the >same as those by this program. Do they use the same >scheme? > >How did the following 10 kpoints in example2 >generated? It doesn't seems to be generated either by >kpoints tool or the PW automatic generating code. >Either non-shifted or shifted. > > 4 4 4 1 1 1 in a fcc generates 10 points that are equivalent to them. They are probably taken from some other k-point generation code of from the original Monkhorst and Pack or Chadi and Cohen papers. Stefano de Gironcoli >10 > 0.1250000 0.1250000 0.1250000 1.00 > 0.1250000 0.1250000 0.3750000 3.00 > 0.1250000 0.1250000 0.6250000 3.00 > 0.1250000 0.1250000 0.8750000 3.00 > 0.1250000 0.3750000 0.3750000 3.00 > 0.1250000 0.3750000 0.6250000 6.00 > 0.1250000 0.3750000 0.8750000 6.00 > 0.1250000 0.6250000 0.6250000 3.00 > 0.3750000 0.3750000 0.3750000 1.00 > 0.3750000 0.3750000 0.6250000 3.00 > > > > From marzari at MIT.EDU Wed Jan 12 17:06:27 2005 From: marzari at MIT.EDU (Nicola Marzari) Date: Wed, 12 Jan 2005 11:06:27 -0500 Subject: [Pw_forum] more about phonon frequencies are different when treated as insulator or metal In-Reply-To: References: <20050111101233.99489.qmail@web51008.mail.yahoo.com> <41E3B732.8000505@sissa.it> Message-ID: <41E54B03.9050700@mit.edu> > Are you sure, that the cold smearing of Marzari-Vanderbilt is positive > definite? I'm positively sure. nicola PS: sorry for the abrupt answer; I hope I didn't sound too negative. More seriously, let us know more on the problems you encountered - as Stefano mentioned, it is possible, at least in principle, that in a molecule with discrete levels or in an insulator with very sparse k-point sampling there could be two allowed values for the fermi energy, due to the non-monotonicity of the occupation function. This, in iteself, shouldn't create a problem, unless the code bounces back and forth between the two Fermi energy between interations. Still, it seems an extremely unlikey possibility. --------------------------------------------------------------------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 617.2586534 marzari at mit.edu http://nnn.mit.edu From raveiga at yahoo.com Wed Jan 12 20:40:31 2005 From: raveiga at yahoo.com (Roberto G. A. Veiga) Date: Wed, 12 Jan 2005 11:40:31 -0800 (PST) Subject: [Pw_forum] Error with gnuplot Message-ID: <20050112194031.84910.qmail@web54709.mail.yahoo.com> When I try to view a plot using gnuplot, I see: gnuplot> 25 25 1 0.41666666666667E-01 0.41666666666667E-01 ^ "plots/charge.plot", line 1: invalid command Why? []s, Roberto --------------------------------- Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. --------------------------------- Do you Yahoo!? All your favorites on one personal page ? Try My Yahoo! -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20050112/119fc8bc/attachment.htm From eyvaz_isaev at yahoo.com Wed Jan 12 22:55:25 2005 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Wed, 12 Jan 2005 13:55:25 -0800 (PST) Subject: [Pw_forum] Error with gnuplot In-Reply-To: <20050112194031.84910.qmail@web54709.mail.yahoo.com> Message-ID: <20050112215525.67691.qmail@web60304.mail.yahoo.com> Hi, Probably, you try to run a command "gnuplot file.dat". If so, it is not correct. First you should enter "gnuplot" and then "plot file.dat". If you try to visualize a 3D object, say charge density, "splot" command should be used and this case requires some additional keys. If you like to see a charge density mapped on a plane, I remember, a PS-file should be produced by program. In this case Gnuplot is not required. Just enter "gv file.ps" (or ggv instead gv). If the aforementioned cases are not your case, please provide more information. Bests, Eyvaz. --- "Roberto G. A. Veiga" wrote: > When I try to view a plot using gnuplot, I see: > > gnuplot> 25 25 1 0.41666666666667E-01 > 0.41666666666667E-01 > ^ > "plots/charge.plot", line 1: invalid > command > > Why? > > []s, > > Roberto > > > > --------------------------------- > > Blogs: http://robertoveiga.blogspot.com e > http://democracialiberal.blogspot.com. > > > > > --------------------------------- > Do you Yahoo!? > All your favorites on one personal page ? Try My Yahoo! __________________________________ Do you Yahoo!? Yahoo! Mail - now with 250MB free storage. Learn more. http://info.mail.yahoo.com/mail_250 From sefa at fen.bilkent.edu.tr Thu Jan 13 07:40:20 2005 From: sefa at fen.bilkent.edu.tr (Sefa Dag) Date: Thu, 13 Jan 2005 08:40:20 +0200 Subject: [Pw_forum] Segmentation Fault Message-ID: <41E617D4.8000607@fen.bilkent.edu.tr> Dear Sir, When I run pw.x, program can not run and it gives "segmentation fault" error message. In my small system, there are only 4 atoms. Beside of this I used very small cut-off for trial. Also I don't have a memory problem in my machine. Do I have to change some "flags" during installation of PWSCF? Can you help me about that? Thank You Sefa From yanming_ma at hotmail.com Thu Jan 13 09:38:07 2005 From: yanming_ma at hotmail.com (ma Yanming) Date: Thu, 13 Jan 2005 16:38:07 +0800 Subject: [Pw_forum] Segmentation Fault Message-ID: Dear all, I have a case for BaSi system. There are 54 atoms in the input file. I can run the pw.x at the unix workstation of Origin2000. However, when I tried to run the pw.x for the same system in my linux machine, I met the problem "Segmentation Fault". My linux machine is Redhat9 and the compiler is pgi5.1. I noticed that "Segmentation Fault" is usually related to the limits of the stacksixe, filesize, or datasize, etc. I changed all of them to unlimited. The problem is still there. Does anyone know the reason for this problem? Best Regards Yanming Ma PhD Steacie Institute for Molecular Sciences, National Research Councils of Canada. 100 Sussex K1A 0R6 _________________________________________________________________ ?????????????? MSN Messenger: http://messenger.msn.com/cn From eyvaz_isaev at yahoo.com Thu Jan 13 11:50:25 2005 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Thu, 13 Jan 2005 02:50:25 -0800 (PST) Subject: [Pw_forum] Segmentation Fault In-Reply-To: Message-ID: <20050113105025.78856.qmail@web60302.mail.yahoo.com> Hi, One reason could be connected to Linux kernel. By default it supports up to 1GB RAM. Try "uname -a" and look at the message. If so, you can recompile the kernel and reboot your computer. Bests, Eyvaz. --- ma Yanming wrote: > Dear all, > > I have a case for BaSi system. There are 54 atoms in > the input file. > I can run the pw.x at the unix workstation of > Origin2000. > However, when I tried to run the pw.x for the same > system in my linux > machine, I met the problem "Segmentation Fault". My > linux machine is > Redhat9 and the compiler is pgi5.1. I noticed that > "Segmentation Fault" is > usually related to the limits of the stacksixe, > filesize, or datasize, etc. > I changed all of them to unlimited. The problem is > still there. > > Does anyone know the reason for this problem? > > Best Regards > > Yanming Ma PhD > Steacie Institute for Molecular Sciences, > National Research Councils of Canada. > 100 Sussex > K1A 0R6 > > _________________________________________________________________ > ???????????????????????????? MSN Messenger: > http://messenger.msn.com/cn > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________ Do you Yahoo!? Yahoo! Mail - 250MB free storage. Do more. Manage less. http://info.mail.yahoo.com/mail_250 From raveiga at yahoo.com Thu Jan 13 14:57:04 2005 From: raveiga at yahoo.com (Roberto G. A. Veiga) Date: Thu, 13 Jan 2005 05:57:04 -0800 (PST) Subject: [Pw_forum] bands.x Message-ID: <20050113135704.33721.qmail@web54706.mail.yahoo.com> How do I use bands.x? []s, Roberto --------------------------------- Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. --------------------------------- Do you Yahoo!? Yahoo! Mail - You care about security. So do we. -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20050113/861043ed/attachment.htm From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Thu Jan 13 15:13:25 2005 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Thu, 13 Jan 2005 15:13:25 +0100 (CET) Subject: [Pw_forum] bands.x In-Reply-To: <20050113135704.33721.qmail@web54706.mail.yahoo.com> Message-ID: On Thu, 13 Jan 2005, Roberto G. A. Veiga wrote: > How do I use bands.x? if you want to know something like that, and don't find a details description in the manual, you can always try something like: grep bands.x Doc/* examples/*/* 2>> /dev/null which will tell you, that there is something useful in example05/run_example if grep fails, you always have the sourcecode... axel. > > []s, > > Roberto > > > > --------------------------------- > > Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. > > > > > --------------------------------- > Do you Yahoo!? > Yahoo! Mail - You care about security. So do we. -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From raveiga at yahoo.com Thu Jan 13 17:02:00 2005 From: raveiga at yahoo.com (Roberto G. A. Veiga) Date: Thu, 13 Jan 2005 08:02:00 -0800 (PST) Subject: [Pw_forum] Error with gnuplot In-Reply-To: <20050112215525.67691.qmail@web60304.mail.yahoo.com> Message-ID: <20050113160201.27403.qmail@web54710.mail.yahoo.com> Ok, now it works. Thank you, Eyvaz. By the way, which format should I use to save STM images?I've tried gOpenMol, but gOpenMol says there are problems with the [Atoms] tag. []s, Roberto Eyvaz Isaev wrote: Hi, Probably, you try to run a command "gnuplot file.dat". If so, it is not correct. First you should enter "gnuplot" and then "plot file.dat". If you try to visualize a 3D object, say charge density, "splot" command should be used and this case requires some additional keys. If you like to see a charge density mapped on a plane, I remember, a PS-file should be produced by program. In this case Gnuplot is not required. Just enter "gv file.ps" (or ggv instead gv). If the aforementioned cases are not your case, please provide more information. Bests, Eyvaz. --- "Roberto G. A. Veiga" wrote: > When I try to view a plot using gnuplot, I see: > > gnuplot> 25 25 1 0.41666666666667E-01 > 0.41666666666667E-01 > ^ > "plots/charge.plot", line 1: invalid > command > > Why? > > []s, > > Roberto > > > > --------------------------------- > > Blogs: http://robertoveiga.blogspot.com e > http://democracialiberal.blogspot.com. > > > > > --------------------------------- > Do you Yahoo!? > All your favorites on one personal page ? Try My Yahoo! __________________________________ Do you Yahoo!? Yahoo! Mail - now with 250MB free storage. Learn more. http://info.mail.yahoo.com/mail_250 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum --------------------------------- Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. --------------------------------- Do you Yahoo!? Yahoo! Mail - Easier than ever with enhanced search. Learn more. -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20050113/6ac46563/attachment.htm From raveiga at yahoo.com Thu Jan 13 20:52:39 2005 From: raveiga at yahoo.com (Roberto G. A. Veiga) Date: Thu, 13 Jan 2005 11:52:39 -0800 (PST) Subject: [Pw_forum] Wmass Message-ID: <20050113195240.32002.qmail@web54707.mail.yahoo.com> Hello: how do I estimate the value for the "wmass" variable of a cell? []s, Roberto --------------------------------- Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. --------------------------------- Do you Yahoo!? The all-new My Yahoo! ? Get yours free! -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20050113/c4f95461/attachment.htm From lijun_physics at yahoo.com.cn Fri Jan 14 09:02:26 2005 From: lijun_physics at yahoo.com.cn (=?gb2312?q?=C1=A2=BE=FC=20=D5=C5?=) Date: Fri, 14 Jan 2005 16:02:26 +0800 (CST) Subject: [Pw_forum] About ph.x Message-ID: <20050114080226.90900.qmail@web15603.mail.cnb.yahoo.com> Dear all, I have updated the newest version 2.1.1,when I do the phonon calculation,I meet the error, $PH_COMMAND < running the phonon calculation at q=-0.25,-.25,0.25..../run_test: line 187: 11691 Segmentation fault (core dumped) alas.ph.in >>alas.ph.out translating the core file, core was generated by `/home/pwscf/pwscf/bin/ph.x'. Program terminated with signal 11, Segmentation fault. #0 0x0808fe39 in ?? () When I do it with the 2.0 version,I have another problem, After runing the file run_phonon it echos, [0] MPI Abort by user Aborting program ! [0] Aborting program! After opening the file h.phG.out it echos, %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from openfilq : error # 13 opening fileh.dynG %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... p0_16961: p4_error: : 13 Best regards! ------------------------------------------------- Lijun Zhang National Lab of Superhard Materials, Jilin University, ChangChun 130012, China --------------------------------- Do You Yahoo!? 150??MP3???????????? ??????????????????? 1G??1000??????????? -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20050114/04f0aecd/attachment.htm From yuwen_66 at yahoo.com Fri Jan 14 11:29:48 2005 From: yuwen_66 at yahoo.com (W. YU) Date: Fri, 14 Jan 2005 02:29:48 -0800 (PST) Subject: [Pw_forum] pressure from pw calculation Message-ID: <20050114102949.53447.qmail@web51007.mail.yahoo.com> Dear pw users, How do I get pressure value from pw calculation? Is the value P in kbar from the "stress" subroutine output (by giving the .tstress=.true. keywords in $control input) supposed to be the pressure? Is it trustworthy or I have to calculate pressure from energy derivitive? I put this quesiton here just because I found something strange in my calculation. I calculated the energy as a function of lattice parameter,then fitted them to Murhaghan equation of state and got the minimum energy lattice parameter. The fitted zero pressure is also corresponds to the this lattice parameter. But when I put "tstress=.true." keyword in the input, the output P is a very large negtive value at the fitted zero pressure lattice parameter. What's wrong here, or just I have some misunderstanding? best wishes YU __________________________________ Do you Yahoo!? Yahoo! Mail - Helps protect you from nasty viruses. http://promotions.yahoo.com/new_mail From emenendez at macul.ciencias.uchile.cl Wed Jan 12 14:47:45 2005 From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P) Date: Wed, 12 Jan 2005 10:47:45 -0300 (CLST) Subject: [Pw_forum] convergence of phonon Message-ID: Dear colleagues, I am doing a phonon calculation for a rather large system, with 12 atoms in the unit cell and is metallic (Ti_3Si_C). The phonon calculations are long. I started one 15 days ago and for most q-points it is still running. I need some advice to perform the convergence check. 1) Which parameters are relevant for a phonon calculation? I guess: number of k-points,degauss,ecut,ecutrho anyone else? 2) What output should be checked for convergence in previous SCF calculations: the forces, or the energy is enough? ?What convergence of forces or energy can be considered safe for a phonon calculation? Considering the following data, which ecut can I use? ecut(Ry) total_E(Ry) P(kbar) Force(Ry/au) Force(eV/A) 30 -761.90543963 -98.68 -0.00675419 -0.173648 40 -761.96493584 -92.26 -0.00574380 -0.147672 50 -761.97745068 -80.15 -0.00621080 -0.159678 60 -761.97911012 -80.46 -0.00611748 -0.157279 70 -761.98131155 -80.07 -0.00611850 -0.157305 80 -761.98190159 -79.20 -0.00615275 -0.158186 90 -761.98206846 -79.33 -0.00613964 -0.157849 100 -761.98234169 -79.42 -0.00613564 -0.157746 Above, Force is taken as the z force component on a specific atom wich is not at the theoretical equilibrium position. P(ressure) is negative as I am using the experimental lattice constant (should I relax the cell volume?). Thank you Eduardo A. Menendez Proupin Department of Physics Faculty of Science University of Chile Las Palmeras 3425 ?u?oa, Santiago Chile Phone: 56+2+678 74 11 http://fisica.ciencias.uchile.cl/~emenendez/ From kai_braun at gmx.de Fri Jan 14 19:03:35 2005 From: kai_braun at gmx.de (Kai-Felix Braun) Date: Fri, 14 Jan 2005 19:03:35 +0100 (MET) Subject: [Pw_forum] (no subject) Message-ID: <16000.1105725815@www55.gmx.net> Hi, I a doing an scf run with Au,C,S and H atoms and am using the PBE pseudopotentials from the pwscf web page. I am getting warning: negative or imaginary core charge -0.000003 0.000000 Initial potential from superposition of free atoms Warning: negative or imaginary starting charge -0.000128 0.000000 1 starting charge =1596.46596 What needs to be done in this case ? Is this related to the pseudopotentials ? Regards Kai Braun -- +++ Sparen Sie mit GMX DSL +++ http://www.gmx.net/de/go/dsl AKTION f?r Wechsler: DSL-Tarife ab 3,99 EUR/Monat + Startguthaben From baroni at sissa.it Fri Jan 14 23:54:49 2005 From: baroni at sissa.it (Stefano Baroni) Date: Fri, 14 Jan 2005 15:54:49 -0700 Subject: [Pw_forum] (no subject) In-Reply-To: <16000.1105725815@www55.gmx.net> References: <16000.1105725815@www55.gmx.net> Message-ID: <4B353118-667F-11D9-B4AF-000A95CDDD16@sissa.it> Dear Kai: this issue has been discussed many times on this mailing list. The best way of using the mailing list is to search first the archive. Just go to the PWscf.org web site, and click the "search archive" button on the bottom right corner of the page. If you search the archive with "negative as keyword" you would find a number of threads that might interest you. In the specific case, with very little effort I found the following: > > On Thursday 01 July 2004 05:37, Aloysius Soon Sze Lok wrote: > > > warning: negative or imaginary core charge -0.000003 0.000000 > > [...] Is this a serious warning? > > no > > > Or is the value of -0.000003 small enough to ignore? > > definitely > > > May I know the implications, please? > > in this particular case, none. In general: if you transform a positive > function in real space to Fourier space and truncate at some finite > cutoff, your positive function is no longer guaranteed to be positive > when you transform back to real space. This happens only with > core corrections and with ultrasoft pseudopotentials. It can be a > a source of trouble, but it is usually solved by increasing the cutoff > for the charge density > > Paolo > > -- > Paolo Giannozzi e-mail: giannozz at nest.sns.it > Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 > Piazza dei Cavalieri 7 I-56126 Pisa, Italy Hope this helps and clarify both the specific case and the general issue of an efficient usage of this mailing list. Best wishes, Stefano PS: we probably ought to modify this warning in such a way to make it more informative, or else suppress it ... ;-) On Jan 14, 2005, at 11:03 AM, Kai-Felix Braun wrote: > Hi, > I a doing an scf run with Au,C,S and H atoms and am using the PBE > pseudopotentials from the pwscf web page. I am getting > > warning: negative or imaginary core charge -0.000003 0.000000 > > Initial potential from superposition of free atoms > > Warning: negative or imaginary starting charge -0.000128 > 0.000000 1 > > starting charge =1596.46596 > > What needs to be done in this case ? Is this related to the > pseudopotentials > ? > Regards > Kai Braun > > -- > +++ Sparen Sie mit GMX DSL +++ http://www.gmx.net/de/go/dsl > AKTION f?r Wechsler: DSL-Tarife ab 3,99 EUR/Monat + Startguthaben > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > --- Stefano Baroni --- SISSA & DEMOCRITOS National Simulation Center via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528 (fax) Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: text/enriched Size: 3369 bytes Desc: not available Url : /pipermail/attachments/20050114/a8f061e5/attachment.bin From marzari at mit.edu Sat Jan 15 08:48:50 2005 From: marzari at mit.edu (Nicola Marzari) Date: Sat, 15 Jan 2005 02:48:50 -0500 Subject: [Pw_forum] convergence of phonon In-Reply-To: References: Message-ID: <41E8CAE2.5000004@mit.edu> Dear Eduardo, in this order, I would consider 1) wfc cutoff. For a reasonable ultrasoft psp should be between 25 and 30 Ry, and unlikely to be more than 40 Ry. 2) dual (i.e. ecutrho). 6 to 12 times the wfc cutoff. 3) k-points - you might want to use m-p meshes containing gamma, since the phonon q-mesh will also need to contain gamma (last I checked, the q-to-r and r-to-q interpolators require that you have gamma in your q mesh). Usually shifted k-point meshes are slightly better for convergence, and I would use those if only a total energy and force calculation was needed. 4) degauss. I tend to use ~0.5eV for the cold smearing (note that in the code degauss is given in Ry). Something slightly larger (up to 0.7eV) can be used for certain systems (the larger the smearing, the fewer the k-points needed to achieve convergence). Occasionally you might need to go down to ~0.3eV. It's system dependent (how complex the fermi energy surface is, how parabolic the dos is...). Note that this smearings are good for integrated quantities (like the forces); if you needed to study a propery dependent only on the fermi surface, you would need to be more carefull. 5) convergence in scf cycle. As accurately ocnverged as the code would go.... 6) convergence in the nscf/phonon. You might want to try a few tests here. In addition, you need to make sure that all your atomic positions are accuarately relaxed. Volume is often the theoretical volume, but there are cases in which it might be wise to use the experimental parameters (e.g. the c/a in graphite - we have a recent preprint on arxiv/cond-mat on the matter). At the end, you want a convergence in the frequencies with not more than 1% error due to all the parameters above, so you can roughly estimate (from sqrt(k/m), where k is the force constant, and you know the experimental frequencies) the error on the forces that you can tolerate. Anyone on the list with additional suggestions is welcome to add them... All the best, nicola Eduardo Ariel Menendez P wrote: > Dear colleagues, > > I am doing a phonon calculation for a rather large system, with 12 atoms > in the unit cell and is metallic (Ti_3Si_C). The phonon calculations are > long. I started one 15 days ago and for most q-points it is still running. > I need some advice to perform the convergence check. > > 1) Which parameters are relevant for a phonon calculation? > I guess: number of k-points,degauss,ecut,ecutrho > anyone else? > > 2) What output should be checked for convergence in previous SCF > calculations: the forces, or the energy is enough? > ?What convergence of forces or energy can be considered safe for a phonon > calculation? Considering the following data, which ecut can I use? > > ecut(Ry) total_E(Ry) P(kbar) Force(Ry/au) Force(eV/A) > > 30 -761.90543963 -98.68 -0.00675419 -0.173648 > 40 -761.96493584 -92.26 -0.00574380 -0.147672 > 50 -761.97745068 -80.15 -0.00621080 -0.159678 > 60 -761.97911012 -80.46 -0.00611748 -0.157279 > 70 -761.98131155 -80.07 -0.00611850 -0.157305 > 80 -761.98190159 -79.20 -0.00615275 -0.158186 > 90 -761.98206846 -79.33 -0.00613964 -0.157849 > 100 -761.98234169 -79.42 -0.00613564 -0.157746 > > Above, Force is taken as the z force component on a specific atom wich is > not at the theoretical equilibrium position. P(ressure) > is negative as I am using the experimental lattice constant > (should I relax the cell volume?). > > Thank you > > > Eduardo A. Menendez Proupin > Department of Physics > Faculty of Science > University of Chile > Las Palmeras 3425 > ?u?oa, Santiago > Chile > Phone: 56+2+678 74 11 > http://fisica.ciencias.uchile.cl/~emenendez/ > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- --------------------------------------------------------------------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 617.2586534 marzari at mit.edu http://nnn.mit.edu From giannozz at nest.sns.it Sat Jan 15 22:33:59 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Sat, 15 Jan 2005 22:33:59 +0100 Subject: [Pw_forum] pressure from pw calculation In-Reply-To: <20050114102949.53447.qmail@web51007.mail.yahoo.com> References: <20050114102949.53447.qmail@web51007.mail.yahoo.com> Message-ID: <200501152233.59509.giannozz@nest.sns.it> On Friday 14 January 2005 11:29, W. YU wrote: > I calculated the energy as a function of lattice parameter, > then fitted them to Murhaghan equation of state and got > the minimum energy lattice parameter. The fitted zero > pressure is also corresponds to the this lattice > parameter. But when I put "tstress=.true." keyword in > the input, the output P is a very large negative value > at the fitted zero pressure lattice parameter. What's > wrong here, or just I have some misunderstanding? there is nothing (possibly) wrong. The pressure calculated as the trace of the stress is the derivative of the energy with respect to the volume, at fixed basis set, i.e. fixed number of plane waves. At convergence this has to be the same as the pressure one gets from the equation of state. As a matter of facts, the latter converge much better than the former with respect to the cutoff. This behavior is documented and explained ("Pulay stress") in the literature. Paolo From giannozz at nest.sns.it Sat Jan 15 22:41:53 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Sat, 15 Jan 2005 22:41:53 +0100 Subject: [Pw_forum] Segmentation Fault In-Reply-To: References: Message-ID: <200501152241.53090.giannozz@nest.sns.it> On Thursday 13 January 2005 09:38, ma Yanming wrote: > [...] when I tried to run the pw.x for the same system in my linux > machine, I met the problem "Segmentation Fault". My linux machine is > Redhat9 and the compiler is pgi5.1. I noticed that "Segmentation Fault" is > usually related to the limits of the stacksixe, filesize, or datasize, etc. there is an item in the manual dedicated to this case. "Segmentation fault" may also mean "not enough memory available". There is an auxiliary code "memory.x" that reads the input data and produces a rough estimate of the needed memory. Paolo From giannozz at nest.sns.it Sat Jan 15 22:47:13 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Sat, 15 Jan 2005 22:47:13 +0100 Subject: [Pw_forum] Segmentation Fault In-Reply-To: <41E617D4.8000607@fen.bilkent.edu.tr> References: <41E617D4.8000607@fen.bilkent.edu.tr> Message-ID: <200501152247.13160.giannozz@nest.sns.it> On Thursday 13 January 2005 07:40, Sefa Dag wrote: > When I run pw.x, program can not run and it gives "segmentation fault" > error message [...] Can you help me about that? if you specify the type of hardware and software (operating system, compiler) there is a very slight chance that somebody may have a clue; otherwise, nobody can help Paolo From giannozz at nest.sns.it Sat Jan 15 22:54:07 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Sat, 15 Jan 2005 22:54:07 +0100 Subject: [Pw_forum] Error with gnuplot In-Reply-To: <20050113160201.27403.qmail@web54710.mail.yahoo.com> References: <20050113160201.27403.qmail@web54710.mail.yahoo.com> Message-ID: <200501152254.07328.giannozz@nest.sns.it> On Thursday 13 January 2005 17:02, Roberto G. A. Veiga wrote: > By the way, which format should I use to save STM images? > I've tried gOpenMol, but gOpenMol says there are problems > with the [Atoms] tag. example 16 deals with STM images. The gOpenMol format is implemented only for 3d plot, I think. All valid 2d formats (documented in INPUT_CHDENS) should work. Paolo From yanming_ma at hotmail.com Mon Jan 17 06:39:11 2005 From: yanming_ma at hotmail.com (ma Yanming) Date: Mon, 17 Jan 2005 13:39:11 +0800 Subject: [Pw_forum] Segmentation Fault In-Reply-To: <200501152241.53090.giannozz@nest.sns.it> Message-ID: Dear Paolo, Thanks for your reply. I checked the needed max memory, which is about 700M, smaller than the Max memory than 2G of my linux machine. So the "segmentation fault" is still a mystery. It might be related to the compiler or...? Regards Yanming Ma PhD >Reply-To: pw_forum at pwscf.org >To: pw_forum at pwscf.org >Subject: Re: [Pw_forum] Segmentation Fault >Date: Sat, 15 Jan 2005 22:41:53 +0100 > >On Thursday 13 January 2005 09:38, ma Yanming wrote: > > > [...] when I tried to run the pw.x for the same system in my linux > > machine, I met the problem "Segmentation Fault". My linux machine is > > Redhat9 and the compiler is pgi5.1. I noticed that "Segmentation Fault" is > > usually related to the limits of the stacksixe, filesize, or datasize, etc. > >there is an item in the manual dedicated to this case. "Segmentation >fault" may also mean "not enough memory available". There is an >auxiliary code "memory.x" that reads the input data and produces a >rough estimate of the needed memory. > >Paolo > > > >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum _________________________________________________________________ ?????????????? MSN Messenger: http://messenger.msn.com/cn From aaron at nemo.physics.ncsu.edu Mon Jan 17 15:24:50 2005 From: aaron at nemo.physics.ncsu.edu (aaron at nemo.physics.ncsu.edu) Date: Mon, 17 Jan 2005 09:24:50 -0500 (EST) Subject: [Pw_forum] file format blues In-Reply-To: <200501152254.07328.giannozz@nest.sns.it> Message-ID: Hi All, I'm trying to view my charge density output. I succeed to write an xsf file but I do not have a viewer (vmd 1.8.3 is failing on my platform(s)). I'd like to write a cube file, but the chdens.x complains when I set my output_format=6. The error is "Atom C not found". How can I alleviate this error? I'd like to note that I'm trying to generate a cube file from densities of a complete system and taking the difference between that and it's constituents (illustrated below). Could this be the problem? Has anyone experience with converting a .xsf to .cube format? I'm appending my input file for chdens.x to the end of this message. Thanks for your kind and helpful suggestions, Aaron &input nfile = 3, filepp(1) = '../C32form.bs/C32formbscharge', filepp(2) = '../C32.bs/C32bscharge', filepp(3) = '../form.bs/${JOB}charge', weight(1) =-1.0, weight(2) = 1.0, weight(3) = 1.0, iflag = 3, plot_out = 1, output_format = 5, !! 6 for cube file fileout = '${JOB}rho.dat', nx=10, ny=10, nz=10 / EOF ${CD} < ${JOB}.chdens.in > ${JOB}.chdens.out From raveiga at yahoo.com Mon Jan 17 18:59:19 2005 From: raveiga at yahoo.com (Roberto G. A. Veiga) Date: Mon, 17 Jan 2005 09:59:19 -0800 (PST) Subject: [Pw_forum] Error in configure Message-ID: <20050117175919.39627.qmail@web54703.mail.yahoo.com> When I run the Espresso's configure script, I see the following error message: checking build system type... i686-pc-linux-gnu checking architecture... linux32 checking for ifort... ifort checking for Fortran 77 compiler default output file name... configure: error: Fortran 77 compiler cannot create executables See `config.log' for more details. Does Espresso work with Intel Fortran compiler v. 8.1? Thanks in advance, Roberto --------------------------------- Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20050117/11176663/attachment.htm From proffess at yandex.ru Mon Jan 17 19:22:57 2005 From: proffess at yandex.ru (Sergey Lisenkov) Date: Mon, 17 Jan 2005 21:22:57 +0300 (MSK) Subject: [Pw_forum] Error in configure In-Reply-To: <20050117175919.39627.qmail@web54703.mail.yahoo.com> References: <20050117175919.39627.qmail@web54703.mail.yahoo.com> Message-ID: <41EC0281.000004.08203@ariel.yandex.ru> >When I run the Espresso's configure script, I see the following error message: > >checking build system type... i686-pc-linux-gnu >checking architecture... linux32 >checking for ifort... ifort >checking for Fortran 77 compiler default output file name... configure: error: Fortran 77 compiler cannot create executables >See `config.log' for more details. It is a hint: please to look in this file and find what is happens. Sergey From raveiga at yahoo.com Mon Jan 17 19:53:59 2005 From: raveiga at yahoo.com (Roberto G. A. Veiga) Date: Mon, 17 Jan 2005 10:53:59 -0800 (PST) Subject: [Pw_forum] Error in configure In-Reply-To: <41EC0281.000004.08203@ariel.yandex.ru> Message-ID: <20050117185359.9039.qmail@web54709.mail.yahoo.com> I did it. And I didn't find any problem. Well, anyway, now it works. I've restarted my ssh session. []s, Roberto Sergey Lisenkov wrote: >When I run the Espresso's configure script, I see the following error message: > >checking build system type... i686-pc-linux-gnu >checking architecture... linux32 >checking for ifort... ifort >checking for Fortran 77 compiler default output file name... configure: error: Fortran 77 compiler cannot create executables >See `config.log' for more details. It is a hint: please to look in this file and find what is happens. Sergey _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum --------------------------------- Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. --------------------------------- Do you Yahoo!? Yahoo! Mail - Easier than ever with enhanced search. Learn more. -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20050117/38043448/attachment.htm From proffess at yandex.ru Mon Jan 17 20:00:29 2005 From: proffess at yandex.ru (Sergey Lisenkov) Date: Mon, 17 Jan 2005 22:00:29 +0300 (MSK) Subject: [Pw_forum] Error in configure In-Reply-To: <20050117185359.9039.qmail@web54709.mail.yahoo.com> References: <20050117185359.9039.qmail@web54709.mail.yahoo.com> Message-ID: <41EC0B4D.000012.06337@camay.yandex.ru> Usually, in config.log file consist all information about configure's output. So, you might look where Fortran 77 were tested and found what was a problem. Probably, you had set a 'wrong' compilers flags or 'wrong' fortran compiler. From raveiga at yahoo.com Mon Jan 17 20:28:11 2005 From: raveiga at yahoo.com (Roberto G. A. Veiga) Date: Mon, 17 Jan 2005 11:28:11 -0800 (PST) Subject: [Pw_forum] Error in configure In-Reply-To: <41EC0B4D.000012.06337@camay.yandex.ru> Message-ID: <20050117192812.65299.qmail@web54703.mail.yahoo.com> It only said to me that my Fortran 77 compiler cannot generate executables. But, now, the executables were geneerated. However, when I try to run "pw.x" I see: [rveiga at molecula espresso]$ pw.x pw.x: relocation error: pw.x: undefined symbol: __intel_proc_init There's some problem with Intel Fortran 8.1, or maybe only with my current installation. I'm going to get in touch with Intel Premier Support. Thank you, Roberto Sergey Lisenkov wrote: Usually, in config.log file consist all information about configure's output. So, you might look where Fortran 77 were tested and found what was a problem. Probably, you had set a 'wrong' compilers flags or 'wrong' fortran compiler. _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum --------------------------------- Blogs: http://robertoveiga.blogspot.com e http://democracialiberal.blogspot.com. __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20050117/4ae33fb2/attachment.htm From giannozz at nest.sns.it Mon Jan 17 20:58:49 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Mon, 17 Jan 2005 20:58:49 +0100 Subject: [Pw_forum] Error in configure In-Reply-To: <20050117192812.65299.qmail@web54703.mail.yahoo.com> References: <20050117192812.65299.qmail@web54703.mail.yahoo.com> Message-ID: <200501172058.49678.giannozz@nest.sns.it> On Monday 17 January 2005 20:28, Roberto G. A. Veiga wrote: > It only said to me that my Fortran 77 compiler cannot generate > executables. which means that your compiler does not work. There is ample documentation on possible installation problems, both in the manual and in the mailing list. > But, now, the executables were generated. However, > when I try to run "pw.x" I see: > > [rveiga at molecula espresso]$ pw.x > pw.x: relocation error: pw.x: undefined symbol: __intel_proc_init > > There's some problem with Intel Fortran 8.1 unlikely: I use it all the time > or maybe only with my current installation. this is much more likely. Try first of all to compile a one-line code and see what happens. Paolo From eyvaz_isaev at yahoo.com Tue Jan 18 00:00:32 2005 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Mon, 17 Jan 2005 15:00:32 -0800 (PST) Subject: [Pw_forum] Error in configure In-Reply-To: <200501172058.49678.giannozz@nest.sns.it> Message-ID: <20050117230032.77186.qmail@web60310.mail.yahoo.com> Sorry, I would just like to add a little addition to Paolo's reply. If you have installed IFC on your computer, try to run "ifort" from command line and see computer's reply. If you have "command not found", your installation is not complete. You should add binary path and library path to your .bashrc file. Do not forget about lisense file, too. The combination IFC8.1, FedoraCore3, and Espresso 2.1.1 works fine for me. I have compiled it a couple of days without ANY troubles. Bests, Eyvaz. --- Paolo Giannozzi wrote: > On Monday 17 January 2005 20:28, Roberto G. A. Veiga > wrote: > > > It only said to me that my Fortran 77 compiler > cannot generate > > executables. > > which means that your compiler does not work. There > is ample > documentation on possible installation problems, > both in the > manual and in the mailing list. > > > But, now, the executables were generated. However, > > > when I try to run "pw.x" I see: > > > > [rveiga at molecula espresso]$ pw.x > > pw.x: relocation error: pw.x: undefined symbol: > __intel_proc_init > > > > There's some problem with Intel Fortran 8.1 > > unlikely: I use it all the time > > > or maybe only with my current installation. > > this is much more likely. Try first of all to > compile a one-line code > and see what happens. > > Paolo > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________ Do you Yahoo!? Read only the mail you want - Yahoo! Mail SpamGuard. http://promotions.yahoo.com/new_mail From xywu at imr.ac.cn Tue Jan 18 01:14:50 2005 From: xywu at imr.ac.cn (xywu) Date: Tue, 18 Jan 2005 08:14:50 +0800 Subject: [Pw_forum] question about vacuum distance Message-ID: <000501c4fcf2$ba478130$338248d2@www> Dear all, I've a question about the pwscf. In calculation of surface, the slab model is used. After pp.x and chdens.x, the charge density and DOS at fermi surface can be visualized by Xcrysden. My queation is about the distance between slabs and whether the charge density of two slabs is overlapped. Is the charge density in vacuum region is less than 1E-8 or equal to zero? When an external electric field is added, how to check the distance between slabs is enough. Thank you in advance! xywu e-mail: xywu at imr.ac.cn From hushujun at mail.sdu.edu.cn Tue Jan 18 09:00:35 2005 From: hushujun at mail.sdu.edu.cn (=?gb2312?B?uvrK9778?=) Date: Tue, 18 Jan 2005 16:00:35 +0800 Subject: [Pw_forum] About selecting K-points in the calculation Message-ID: <306035235.09538@mail.sdu.edu.cn> Dear Drs, Here are many topics about the K-points selecting and I have a question. One can select the Bravias lattice of the calculated system, like FCC, BCC, et al. and the corresponding BZ is very simple. When choosing a "large lattice", containing about fifty atoms or more(it is familar to investigate the impurity atoms in the crystal) with the same symmetry as the simple lattice (containing 2 atoms for BCC), what is the meaning of "k-points'? And after changing the symmetry of the system, like the case of changing the zinc-blend to cubic, how can i get the corresponding k-points from two system? I am so tired to deal with the inputfils because of the problem of typing characters in PWGUI. I have brought this question before and changed the PC and reinstalled the software, but i cannt type anything in pwgui but selecting some items. Please help me!!!!!!!!!!! Best wishes. Shujun Hu From proffess at yandex.ru Tue Jan 18 08:41:54 2005 From: proffess at yandex.ru (Sergey Lisenkov) Date: Tue, 18 Jan 2005 10:41:54 +0300 (MSK) Subject: [Pw_forum] error in mp module Message-ID: <41ECBDC2.00000D.27249@camay.yandex.ru> Dear PWscf users and authors, I got an erro during execution of new version of Espresso (2.1.2): ..... Total force = 0.050674 Total SCF correction = 0.005660 number of scf cycles = 2 number of bfgs steps = 1 energy old = -660.7009547715 ryd energy new = -660.7247633846 ryd CASE: energy_new < energy_old Wolfe conditions not satisfied new trust radius = 0.0934728265 bohr new conv_thr = 0.0000100000 ATOMIC_POSITIONS (angstrom) C 3.517092396 0.000001129 0.109650779 C 1.662763925 0.000000477 -3.097028018 C -0.187428426 0.000001074 0.107624208 Ge 1.662020948 -0.000001583 0.668497323 Ge 3.069187545 -0.000000387 -1.774391116 Ge 0.254233611 -0.000000708 -1.775223179 NEW-OLD atomic charge density approx. for the potential *** error in Message Passing (mp) module *** *** error code: 8912 Does it problem of MPI environment or the code? Many thanks, Sergey From giannozz at nest.sns.it Tue Jan 18 12:21:15 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 18 Jan 2005 12:21:15 +0100 (CET) Subject: [Pw_forum] file format blues In-Reply-To: References: Message-ID: > I'd like to write a cube file, but the chdens.x complains when I set my > output_format=6. The error is "Atom C not found". it comes from flib/atomic_number.f90, called by PP/cube.f90 . Verify that it is not something trivial. Which version of the code are you using? There was some problem in version 2.1 with one-letter atoms. There is a new version on the web site, by the way, that fixes several bugs. Paolo From aaron at nemo.physics.ncsu.edu Tue Jan 18 10:09:35 2005 From: aaron at nemo.physics.ncsu.edu (aaron at nemo.physics.ncsu.edu) Date: Tue, 18 Jan 2005 04:09:35 -0500 (EST) Subject: [Pw_forum] file format blues In-Reply-To: Message-ID: Thanks for advice. I will get the new code. I am now creating some nice postscript slices with plotrho. Thanks again Aaron On Tue, 18 Jan 2005, Paolo Giannozzi wrote: > > > I'd like to write a cube file, but the chdens.x complains when I set my > > output_format=6. The error is "Atom C not found". > > it comes from flib/atomic_number.f90, called by PP/cube.f90 . Verify > that it is not something trivial. Which version of the code are you > using? There was some problem in version 2.1 with one-letter atoms. > There is a new version on the web site, by the way, that fixes several > bugs. > > Paolo > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From hushujun at mail.sdu.edu.cn Tue Jan 18 14:59:28 2005 From: hushujun at mail.sdu.edu.cn (=?gb2312?B?uvrK9778?=) Date: Tue, 18 Jan 2005 21:59:28 +0800 Subject: [Pw_forum] About Fermi energy level Message-ID: <306056768.08700@mail.sdu.edu.cn> Dear Drs, After the scf calculating and running the projwfc.x, I got the DOS image. But I cannt find any information about the Fermi energy level in the previous processes. Where can i get it? Best wishes. Shujun Hu From eyvaz_isaev at yahoo.com Tue Jan 18 15:02:43 2005 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Tue, 18 Jan 2005 06:02:43 -0800 (PST) Subject: [Pw_forum] About Fermi energy level In-Reply-To: <306056768.08700@mail.sdu.edu.cn> Message-ID: <20050118140243.90555.qmail@web60309.mail.yahoo.com> Please have a look at your_scf.out file. Bests Eyvaz. > > After the scf calculating and running the projwfc.x, > I got the DOS image. But I > cannt find any information about the Fermi energy > level in the previous processes. > Where can i get it? > __________________________________ Do you Yahoo!? Meet the all-new My Yahoo! - Try it today! http://my.yahoo.com From giannozz at nest.sns.it Tue Jan 18 15:10:26 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 18 Jan 2005 15:10:26 +0100 Subject: [Pw_forum] About Fermi energy level In-Reply-To: <20050118140243.90555.qmail@web60309.mail.yahoo.com> References: <20050118140243.90555.qmail@web60309.mail.yahoo.com> Message-ID: <200501181510.27113.giannozz@nest.sns.it> On Tuesday 18 January 2005 15:02, Eyvaz Isaev wrote: > Please have a look at your_scf.out file. only if the scf calculation was performed using smearing or tetrahedra, though. At convergence the estimated Fermi energy should be printed. > > After the scf calculating and running the projwfc.x, > > I got the DOS image. But I cannot find any information > > about the Fermi energy level in the previous processes. > > Where can i get it? Paolo From proffess at yandex.ru Tue Jan 18 16:10:30 2005 From: proffess at yandex.ru (Sergey Lisenkov) Date: Tue, 18 Jan 2005 18:10:30 +0300 (MSK) Subject: [Pw_forum] J-average Message-ID: <41ED26E6.000025.05098@pantene.yandex.ru> Dear PWscf authors, I got from atomic_doc directory the file for Pt in fully relativistic mode. But it seems I could not use it: Current dimensions of program pwscf are: ntypx =10 npk =40000 lmax = 3 nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from setup : error # 1 US j-average not yet implemented %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Am I right? Sergey From baroni at sissa.it Tue Jan 18 16:25:11 2005 From: baroni at sissa.it (Stefano Baroni) Date: Tue, 18 Jan 2005 08:25:11 -0700 Subject: [Pw_forum] J-average In-Reply-To: <41ED26E6.000025.05098@pantene.yandex.ru> References: <41ED26E6.000025.05098@pantene.yandex.ru> Message-ID: <24E94B56-6965-11D9-9B32-000A95CDDD16@sissa.it> This is because you are attempting a non-relativisic calculation (i.e. without explicit account of spin-orbit effects) using a relativistic potential. In order to do so, the program would have to perform an appropriate average of the potential corresponding to different j channels, which is not yet implemented. I do not know whether the version of the code that is available on the web already allows to do spin-orbit calculations. If this is the case, then you have to use the spin-orbit option to utilize that potential. If not, just wait the next release of the code. Hope this helps. Regards - Stefano On Jan 18, 2005, at 8:10 AM, Sergey Lisenkov wrote: > Dear PWscf authors, > > I got from atomic_doc directory the file for Pt in fully relativistic > mode. But it seems I could not use it: > > > Current dimensions of program pwscf are: > ntypx =10 npk =40000 lmax = 3 > nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8 > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%% > from setup : error # 1 > US j-average not yet implemented > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%% > > > Am I right? > > Sergey > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > --- Stefano Baroni --- SISSA & DEMOCRITOS National Simulation Center via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528 (fax) Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: text/enriched Size: 1668 bytes Desc: not available Url : /pipermail/attachments/20050118/363222b3/attachment.bin From giannozz at nest.sns.it Tue Jan 18 16:37:20 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 18 Jan 2005 16:37:20 +0100 Subject: [Pw_forum] error in mp module In-Reply-To: <41ECBDC2.00000D.27249@camay.yandex.ru> References: <41ECBDC2.00000D.27249@camay.yandex.ru> Message-ID: <200501181637.20924.giannozz@nest.sns.it> On Tuesday 18 January 2005 08:41, Sergey Lisenkov wrote: > NEW-OLD atomic charge density approx. for the potential > *** error in Message Passing (mp) module *** > *** error code: 8912 > > Does it problem of MPI environment or the code? it is a code error (in Module/mp.f90, routine mp_bcast_rm). Please provide a test job that produces this error. Paolo From proffess at yandex.ru Tue Jan 18 17:07:30 2005 From: proffess at yandex.ru (Sergey Lisenkov) Date: Tue, 18 Jan 2005 19:07:30 +0300 (MSK) Subject: [Pw_forum] What does this Warning mean? Message-ID: <41ED3442.000012.13980@soapbox.yandex.ru> Dear PWscf authors, During the running Pwscf code in 'scf' mode I got: G cutoff = 5968.0943 ( 482969 G-vectors) FFT grid: (110,110,110) G cutoff = 596.8094 ( 15353 G-vectors) smooth grid: ( 36, 36, 36) nbndx = 12 nbnd = 12 natomwfc = 13 npwx = 169 nelec = 15.00 nkb = 16 ngl = 1981 Initial potential from superposition of free atoms starting charge = 10.15254 Starting wfc are atomic total cpu time spent up to now is 20.05 secs Self-consistent Calculation iteration # 1 ecut= 20.00 ryd beta=0.10 Conjugate-gradient style diagonalization ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 95.02 secs total energy = -55.92782716 ryd estimated scf accuracy < 16.65186819 ryd iteration # 2 ecut= 20.00 ryd beta=0.10 Conjugate-gradient style diagonalization ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 156.23 secs total energy = -59.03128801 ryd estimated scf accuracy < 10.14471160 ryd iteration # 3 ecut= 20.00 ryd beta=0.10 Conjugate-gradient style diagonalization ethr = 1.00E-02, avg # of iterations = 6.3 Warning: ef = 2.668299 is above the highest band at k-point 1 e = -11.878486 Warning: ef = 2.668299 is above the highest band at k-point 10 e = 2.589987 Warning: ef = 2.668299 is above the highest band at k-point 23 e = 2.635689 Warning: ef = 2.668299 is above the highest band at k-point 56 e = 2.546470 Warning: ef = 2.668299 is above the highest band at k-point 67 e = 2.644554 Warning: ef = 2.668299 is above the highest band at k-point 91 e = 2.579273 Warning: ef = 2.668299 is above the highest band at k-point 100 e = 2.589547 Warning: ef = 2.668299 is above the highest band at k-point 112 e = -11.715461 Warning: ef = 2.668299 is above the highest band at k-point 119 e = 2.664653 Warning: ef = 2.668299 is above the highest band at k-point 182 e = 2.666824 Warning: ef = 2.668299 is above the highest band at k-point 189 e = 2.664125 Warning: ef = 2.668299 is above the highest band at k-point 203 e = 2.633594 Warning: ef = 2.668299 is above the highest band at k-point 221 e = 2.635561 Warning: ef = 2.668299 is above the highest band at k-point 223 e = 2.101902 Warning: ef = 2.668299 is above the highest band at k-point 228 e = 2.645337 Warning: ef = 2.668299 is above the highest band at k-point 273 e = 2.645939 Warning: ef = 2.668299 is above the highest band at k-point 278 e = 2.645728 Warning: ef = 2.668299 is above the highest band at k-point 340 e = 2.646680 Warning: ef = 2.668299 is above the highest band at k-point 450 e = 2.546861 Warning: ef = 2.668299 is above the highest band at k-point 495 e = 2.545161 total cpu time spent up to now is 265.98 secs total energy = -53.22855045 ryd estimated scf accuracy < 19.66337334 ryd iteration # 4 ecut= 20.00 ryd beta=0.10 Conjugate-gradient style diagonalization ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 327.05 secs total energy = -57.41095265 ryd estimated scf accuracy < 11.76060996 ryd iteration # 5 ecut= 20.00 ryd beta=0.10 Conjugate-gradient style diagonalization ethr = 1.00E-02, avg # of iterations = 5.5 Warning: ef = 4.990758 is above the highest band at k-point 2 e = 4.348699 Warning: ef = 4.990758 is above the highest band at k-point 4 e = 4.645252 Warning: ef = 4.990758 is above the highest band at k-point 5 e = 3.523536 Warning: ef = 4.990758 is above the highest band at k-point 7 e = 3.793870 Warning: ef = 4.990758 is above the highest band at k-point 10 e = 3.584382 Warning: ef = 4.990758 is above the highest band at k-point 11 e = 4.344094 Warning: ef = 4.990758 is above the highest band at k-point 13 e = 4.640205 Warning: ef = 4.990758 is above the highest band at k-point 15 e = 4.563077 Warning: ef = 4.990758 is above the highest band at k-point 22 e = 4.632623 Warning: ef = 4.990758 is above the highest band at k-point 23 e = 3.332681 Warning: ef = 4.990758 is above the highest band at k-point 26 e = 2.480836 Warning: ef = 4.990758 is above the highest band at k-point 28 e = 3.914068 Warning: ef = 4.990758 is above the highest band at k-point 30 e = 4.380705 Warning: ef = 4.990758 is above the highest band at k-point 31 e = 4.253727 Warning: ef = 4.990758 is above the highest band at k-point 36 e = 4.334297 Warning: ef = 4.990758 is above the highest band at k-point 40 e = 3.803948 Warning: ef = 4.990758 is above the highest band at k-point 41 e = 3.505703 Warning: ef = 4.990758 is above the highest band at k-point 42 e = 4.563137 Warning: ef = 4.990758 is above the highest band at k-point 50 e = 4.509532 Warning: ef = 4.990758 is above the highest band at k-point 53 e = 2.900859 Warning: ef = 4.990758 is above the highest band at k-point 54 e = 4.327751 Warning: ef = 4.990758 is above the highest band at k-point 60 e = 4.511502 Warning: ef = 4.990758 is above the highest band at k-point 61 e = 3.770851 Warning: ef = 4.990758 is above the highest band at k-point 68 e = 4.088278 Warning: ef = 4.990758 is above the highest band at k-point 69 e = 4.512722 Warning: ef = 4.990758 is above the highest band at k-point 70 e = 3.826035 Warning: ef = 4.990758 is above the highest band at k-point 73 e = 4.501143 Warning: ef = 4.990758 is above the highest band at k-point 77 e = 4.125461 Warning: ef = 4.990758 is above the highest band at k-point 80 e = 4.359677 Warning: ef = 4.990758 is above the highest band at k-point 87 e = 4.541489 Warning: ef = 4.990758 is above the highest band at k-point 89 e = 4.179105 Warning: ef = 4.990758 is above the highest band at k-point 91 e = 3.557223 Warning: ef = 4.990758 is above the highest band at k-point 93 e = 4.505934 Warning: ef = 4.990758 is above the highest band at k-point 94 e = 3.991636 Warning: ef = 4.990758 is above the highest band at k-point 95 e = 4.551496 Warning: ef = 4.990758 is above the highest band at k-point 96 e = 4.555987 Warning: ef = 4.990758 is above the highest band at k-point 97 e = 3.758515 Warning: ef = 4.990758 is above the highest band at k-point 98 e = 4.435589 Warning: ef = 4.990758 is above the highest band at k-point 100 e = 3.585849 Warning: ef = 4.990758 is above the highest band at k-point 101 e = 4.352243 Warning: ef = 4.990758 is above the highest band at k-point 103 e = 4.608753 Warning: ef = 4.990758 is above the highest band at k-point 105 e = 4.558951 Warning: ef = 4.990758 is above the highest band at k-point 112 e = 3.616757 Warning: ef = 4.990758 is above the highest band at k-point 113 e = 4.807841 Warning: ef = 4.990758 is above the highest band at k-point 114 e = 4.368321 Warning: ef = 4.990758 is above the highest band at k-point 119 e = 3.059697 Warning: ef = 4.990758 is above the highest band at k-point 120 e = 4.177385 Warning: ef = 4.990758 is above the highest band at k-point 121 e = 4.630094 Warning: ef = 4.990758 is above the highest band at k-point 124 e = 4.100206 Warning: ef = 4.990758 is above the highest band at k-point 125 e = 4.755708 Warning: ef = 4.990758 is above the highest band at k-point 132 e = 4.367083 Warning: ef = 4.990758 is above the highest band at k-point 138 e = 4.589160 Warning: ef = 4.990758 is above the highest band at k-point 140 e = 4.524483 Warning: ef = 4.990758 is above the highest band at k-point 141 e = 4.560280 Warning: ef = 4.990758 is above the highest band at k-point 147 e = 4.486499 Warning: ef = 4.990758 is above the highest band at k-point 158 e = 3.566316 Warning: ef = 4.990758 is above the highest band at k-point 165 e = 4.114459 Warning: ef = 4.990758 is above the highest band at k-point 174 e = 4.436390 Warning: ef = 4.990758 is above the highest band at k-point 176 e = 3.565529 Warning: ef = 4.990758 is above the highest band at k-point 178 e = 3.914561 Warning: ef = 4.990758 is above the highest band at k-point 182 e = 3.103608 Warning: ef = 4.990758 is above the highest band at k-point 189 e = 3.057276 Warning: ef = 4.990758 is above the highest band at k-point 192 e = 4.190736 Warning: ef = 4.990758 is above the highest band at k-point 194 e = 4.579598 Warning: ef = 4.990758 is above the highest band at k-point 203 e = 3.339068 Warning: ef = 4.990758 is above the highest band at k-point 206 e = 2.525744 Warning: ef = 4.990758 is above the highest band at k-point 208 e = 3.905615 Warning: ef = 4.990758 is above the highest band at k-point 210 e = 4.447743 Warning: ef = 4.990758 is above the highest band at k-point 211 e = 4.625411 Warning: ef = 4.990758 is above the highest band at k-point 212 e = 4.821874 Warning: ef = 4.990758 is above the highest band at k-point 214 e = 4.832893 Warning: ef = 4.990758 is above the highest band at k-point 221 e = 3.334254 Warning: ef = 4.990758 is above the highest band at k-point 228 e = 4.786835 Warning: ef = 4.990758 is above the highest band at k-point 234 e = 3.542047 Warning: ef = 4.990758 is above the highest band at k-point 235 e = 4.908107 Warning: ef = 4.990758 is above the highest band at k-point 240 e = 4.065238 Warning: ef = 4.990758 is above the highest band at k-point 244 e = 4.981450 Warning: ef = 4.990758 is above the highest band at k-point 249 e = 3.354305 Warning: ef = 4.990758 is above the highest band at k-point 251 e = 2.908743 Warning: ef = 4.990758 is above the highest band at k-point 269 e = 4.575111 Warning: ef = 4.990758 is above the highest band at k-point 271 e = 4.310701 Warning: ef = 4.990758 is above the highest band at k-point 273 e = 4.752608 Warning: ef = 4.990758 is above the highest band at k-point 278 e = 4.795360 Warning: ef = 4.990758 is above the highest band at k-point 280 e = 3.914408 Warning: ef = 4.990758 is above the highest band at k-point 283 e = 3.982038 Warning: ef = 4.990758 is above the highest band at k-point 285 e = 3.523137 Warning: ef = 4.990758 is above the highest band at k-point 287 e = 4.497810 Warning: ef = 4.990758 is above the highest band at k-point 291 e = 4.499664 Warning: ef = 4.990758 is above the highest band at k-point 294 e = 3.495217 Warning: ef = 4.990758 is above the highest band at k-point 298 e = 3.907187 Warning: ef = 4.990758 is above the highest band at k-point 301 e = 4.630206 Warning: ef = 4.990758 is above the highest band at k-point 310 e = 3.755982 Warning: ef = 4.990758 is above the highest band at k-point 312 e = 4.371856 Warning: ef = 4.990758 is above the highest band at k-point 313 e = 4.834306 Warning: ef = 4.990758 is above the highest band at k-point 318 e = 4.492283 Warning: ef = 4.990758 is above the highest band at k-point 320 e = 4.566001 Warning: ef = 4.990758 is above the highest band at k-point 322 e = 4.836030 Warning: ef = 4.990758 is above the highest band at k-point 324 e = 3.488652 Warning: ef = 4.990758 is above the highest band at k-point 330 e = 4.119939 Warning: ef = 4.990758 is above the highest band at k-point 333 e = 3.612537 Warning: ef = 4.990758 is above the highest band at k-point 343 e = 4.986803 Warning: ef = 4.990758 is above the highest band at k-point 350 e = 4.700499 Warning: ef = 4.990758 is above the highest band at k-point 351 e = 4.349886 Warning: ef = 4.990758 is above the highest band at k-point 358 e = 3.681373 Warning: ef = 4.990758 is above the highest band at k-point 359 e = 4.484086 Warning: ef = 4.990758 is above the highest band at k-point 372 e = 4.425934 Warning: ef = 4.990758 is above the highest band at k-point 386 e = 4.120083 Warning: ef = 4.990758 is above the highest band at k-point 391 e = 3.980938 Warning: ef = 4.990758 is above the highest band at k-point 392 e = 4.588095 Warning: ef = 4.990758 is above the highest band at k-point 393 e = 3.704087 Warning: ef = 4.990758 is above the highest band at k-point 394 e = 3.941873 Warning: ef = 4.990758 is above the highest band at k-point 395 e = 4.629183 Warning: ef = 4.990758 is above the highest band at k-point 400 e = 3.794474 Warning: ef = 4.990758 is above the highest band at k-point 401 e = 3.524190 Warning: ef = 4.990758 is above the highest band at k-point 402 e = 4.562366 Warning: ef = 4.990758 is above the highest band at k-point 410 e = 4.551045 Warning: ef = 4.990758 is above the highest band at k-point 411 e = 4.563536 Warning: ef = 4.990758 is above the highest band at k-point 417 e = 4.470234 Warning: ef = 4.990758 is above the highest band at k-point 429 e = 3.511017 Warning: ef = 4.990758 is above the highest band at k-point 433 e = 4.907938 Warning: ef = 4.990758 is above the highest band at k-point 439 e = 4.076273 Warning: ef = 4.990758 is above the highest band at k-point 440 e = 4.549461 Warning: ef = 4.990758 is above the highest band at k-point 446 e = 4.540638 Warning: ef = 4.990758 is above the highest band at k-point 456 e = 4.548058 Warning: ef = 4.990758 is above the highest band at k-point 462 e = 4.122047 Warning: ef = 4.990758 is above the highest band at k-point 480 e = 2.535020 Warning: ef = 4.990758 is above the highest band at k-point 483 e = 3.486898 Warning: ef = 4.990758 is above the highest band at k-point 491 e = 4.547603 Warning: ef = 4.990758 is above the highest band at k-point 494 e = 4.619116 Warning: ef = 4.990758 is above the highest band at k-point 498 e = 2.574825 total cpu time spent up to now is 425.07 secs total energy = -40.78925825 ryd estimated scf accuracy < 44.18893687 ryd iteration # 6 ecut= 20.00 ryd beta=0.10 Conjugate-gradient style diagonalization ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 486.41 secs total energy = -41.01111029 ryd estimated scf accuracy < 41.95961999 ryd iteration # 7 ecut= 20.00 ryd beta=0.10 Conjugate-gradient style diagonalization ethr = 1.00E-02, avg # of iterations = 3.2 Warning: ef = 4.772411 is above the highest band at k-point 89 e = 4.289172 Warning: ef = 4.772411 is above the highest band at k-point 120 e = 4.288374 Warning: ef = 4.772411 is above the highest band at k-point 125 e = 4.038287 Warning: ef = 4.772411 is above the highest band at k-point 152 e = 4.421035 Warning: ef = 4.772411 is above the highest band at k-point 192 e = 4.260827 Warning: ef = 4.772411 is above the highest band at k-point 228 e = 3.802643 Warning: ef = 4.772411 is above the highest band at k-point 273 e = 3.866343 Warning: ef = 4.772411 is above the highest band at k-point 278 e = 3.912648 Warning: ef = 4.772411 is above the highest band at k-point 394 e = 3.431338 Warning: ef = 4.772411 is above the highest band at k-point 447 e = 3.677490 Warning: ef = 4.772411 is above the highest band at k-point 470 e = 3.962008 Warning: ef = 4.772411 is above the highest band at k-point 497 e = 4.055702 total cpu time spent up to now is 550.89 secs total energy = -40.05587397 ryd estimated scf accuracy < 43.99482800 ryd iteration # 8 ecut= 20.00 ryd beta=0.10 Conjugate-gradient style diagonalization ethr = 1.00E-02, avg # of iterations = 6.1 Warning: ef = 3.394168 is above the highest band at k-point 48 e = 2.757053 Warning: ef = 3.394168 is above the highest band at k-point 69 e = 2.576922 Warning: ef = 3.394168 is above the highest band at k-point 140 e = 2.567262 Warning: ef = 3.394168 is above the highest band at k-point 167 e = 2.687444 Warning: ef = 3.394168 is above the highest band at k-point 225 e = 2.090560 Warning: ef = 3.394168 is above the highest band at k-point 229 e = 2.583570 Warning: ef = 3.394168 is above the highest band at k-point 243 e = 2.393694 Warning: ef = 3.394168 is above the highest band at k-point 245 e = 1.425823 Warning: ef = 3.394168 is above the highest band at k-point 263 e = 3.110467 Warning: ef = 3.394168 is above the highest band at k-point 278 e = 3.268476 Warning: ef = 3.394168 is above the highest band at k-point 306 e = 3.334409 Warning: ef = 3.394168 is above the highest band at k-point 315 e = 2.397357 Warning: ef = 3.394168 is above the highest band at k-point 337 e = 2.979715 Warning: ef = 3.394168 is above the highest band at k-point 339 e = 2.462875 Warning: ef = 3.394168 is above the highest band at k-point 364 e = 3.065503 Warning: ef = 3.394168 is above the highest band at k-point 367 e = 2.931786 Warning: ef = 3.394168 is above the highest band at k-point 423 e = 2.137939 Warning: ef = 3.394168 is above the highest band at k-point 425 e = 1.395595 Warning: ef = 3.394168 is above the highest band at k-point 443 e = 1.685875 total cpu time spent up to now is 659.15 secs total energy = -51.58489386 ryd estimated scf accuracy < 19.91060074 ryd iteration # 9 ecut= 20.00 ryd beta=0.10 Conjugate-gradient style diagonalization ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 720.68 secs total energy = -51.23301401 ryd estimated scf accuracy < 20.58241637 ryd iteration # 10 ecut= 20.00 ryd beta=0.10 Conjugate-gradient style diagonalization ethr = 1.00E-02, avg # of iterations = 3.1 .... Have I to pay attention to this message? Regards, Sergey From degironc at sissa.it Tue Jan 18 17:25:31 2005 From: degironc at sissa.it (Stefano de Gironcoli) Date: Tue, 18 Jan 2005 17:25:31 +0100 Subject: [Pw_forum] What does this Warning mean? References: <41ED3442.000012.13980@soapbox.yandex.ru> Message-ID: <41ED387B.1060403@sissa.it> Sergey Lisenkov wrote: > Warning: ef = 3.394168 is above the highest band at k-point 425 > e = 1.395595 > > Warning: ef = 3.394168 is above the highest band at k-point 443 > e = 1.685875 > > total cpu time spent up to now is 659.15 secs > > total energy = -51.58489386 ryd > estimated scf accuracy < 19.91060074 ryd > > iteration # 9 ecut= 20.00 ryd beta=0.10 > Conjugate-gradient style diagonalization > ethr = 1.00E-02, avg # of iterations = 3.0 > > total cpu time spent up to now is 720.68 secs > > total energy = -51.23301401 ryd > estimated scf accuracy < 20.58241637 ryd > > iteration # 10 ecut= 20.00 ryd beta=0.10 > Conjugate-gradient style diagonalization > ethr = 1.00E-02, avg # of iterations = 3.1 > >.... > >Have I to pay attention to this message? > > > yes. The warning means what it says. You are doing a metallic calculation with a certain number of bands but for some k-points the Fermi energy happens to be higher that the highest computed band therefore it is likely that some additional bands, that you are not computing, should be taken into account for those points. Increasing nbnd should make the warning disappear. Stefano de Gironcoli From eyvaz_isaev at yahoo.com Tue Jan 18 17:37:26 2005 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Tue, 18 Jan 2005 08:37:26 -0800 (PST) Subject: [Pw_forum] What does this Warning mean? In-Reply-To: <41ED3442.000012.13980@soapbox.yandex.ru> Message-ID: <20050118163726.43865.qmail@web60303.mail.yahoo.com> Yes, by all means you should pay attention to this warning. It happens due to insufficent bands number. In your case 15/2+4 makes total 12 bands. You should increase number of bands, i.e. nbnd=16, say. Bests, Eyvaz. --- Sergey Lisenkov wrote: > Dear PWscf authors, > > During the running Pwscf code in 'scf' mode I got: > > G cutoff = 5968.0943 ( 482969 G-vectors) > FFT grid: (110,110,110) > G cutoff = 596.8094 ( 15353 G-vectors) > smooth grid: ( 36, 36, 36) > > nbndx = 12 nbnd = 12 natomwfc = > 13 npwx = 169 > nelec = 15.00 nkb = 16 ngl = > 1981 > > Initial potential from superposition of free > atoms > > starting charge = 10.15254 > Starting wfc are atomic > > total cpu time spent up to now is 20.05 > secs > > Self-consistent Calculation > > iteration # 1 ecut= 20.00 ryd > beta=0.10 > Conjugate-gradient style diagonalization > ethr = 1.00E-02, avg # of iterations = 3.5 > > total cpu time spent up to now is 95.02 > secs > > total energy = -55.92782716 ryd > estimated scf accuracy < 16.65186819 ryd > > iteration # 2 ecut= 20.00 ryd > beta=0.10 > Conjugate-gradient style diagonalization > ethr = 1.00E-02, avg # of iterations = 3.0 > > total cpu time spent up to now is 156.23 > secs > > total energy = -59.03128801 ryd > estimated scf accuracy < 10.14471160 ryd > > iteration # 3 ecut= 20.00 ryd > beta=0.10 > Conjugate-gradient style diagonalization > ethr = 1.00E-02, avg # of iterations = 6.3 > > Warning: ef = 2.668299 is above the highest > band at k-point 1 > e = -11.878486 > > Warning: ef = 2.668299 is above the highest > band at k-point 10 > e = 2.589987 > > Warning: ef = 2.668299 is above the highest > band at k-point 23 > e = 2.635689 > > Warning: ef = 2.668299 is above the highest > band at k-point 56 > e = 2.546470 > > Warning: ef = 2.668299 is above the highest > band at k-point 67 > e = 2.644554 > > Warning: ef = 2.668299 is above the highest > band at k-point 91 > e = 2.579273 > > Warning: ef = 2.668299 is above the highest > band at k-point 100 > e = 2.589547 > > Warning: ef = 2.668299 is above the highest > band at k-point 112 > e = -11.715461 > > Warning: ef = 2.668299 is above the highest > band at k-point 119 > e = 2.664653 > > Warning: ef = 2.668299 is above the highest > band at k-point 182 > e = 2.666824 > > Warning: ef = 2.668299 is above the highest > band at k-point 189 > e = 2.664125 > > Warning: ef = 2.668299 is above the highest > band at k-point 203 > e = 2.633594 > > Warning: ef = 2.668299 is above the highest > band at k-point 221 > e = 2.635561 > > Warning: ef = 2.668299 is above the highest > band at k-point 223 > e = 2.101902 > > Warning: ef = 2.668299 is above the highest > band at k-point 228 > e = 2.645337 > > Warning: ef = 2.668299 is above the highest > band at k-point 273 > e = 2.645939 > > Warning: ef = 2.668299 is above the highest > band at k-point 278 > e = 2.645728 > > Warning: ef = 2.668299 is above the highest > band at k-point 340 > e = 2.646680 > > Warning: ef = 2.668299 is above the highest > band at k-point 450 > e = 2.546861 > > Warning: ef = 2.668299 is above the highest > band at k-point 495 > e = 2.545161 > > total cpu time spent up to now is 265.98 > secs > > total energy = -53.22855045 ryd > estimated scf accuracy < 19.66337334 ryd > > iteration # 4 ecut= 20.00 ryd > beta=0.10 > Conjugate-gradient style diagonalization > ethr = 1.00E-02, avg # of iterations = 3.0 > > total cpu time spent up to now is 327.05 > secs > > total energy = -57.41095265 ryd > estimated scf accuracy < 11.76060996 ryd > > iteration # 5 ecut= 20.00 ryd > beta=0.10 > Conjugate-gradient style diagonalization > ethr = 1.00E-02, avg # of iterations = 5.5 > > Warning: ef = 4.990758 is above the highest > band at k-point 2 > e = 4.348699 > > Warning: ef = 4.990758 is above the highest > band at k-point 4 > e = 4.645252 > > Warning: ef = 4.990758 is above the highest > band at k-point 5 > e = 3.523536 > > Warning: ef = 4.990758 is above the highest > band at k-point 7 > e = 3.793870 > > Warning: ef = 4.990758 is above the highest > band at k-point 10 > e = 3.584382 > > Warning: ef = 4.990758 is above the highest > band at k-point 11 > e = 4.344094 > > Warning: ef = 4.990758 is above the highest > band at k-point 13 > e = 4.640205 > > Warning: ef = 4.990758 is above the highest > band at k-point 15 > e = 4.563077 > > Warning: ef = 4.990758 is above the highest > band at k-point 22 > e = 4.632623 > > Warning: ef = 4.990758 is above the highest > band at k-point 23 > e = 3.332681 > > Warning: ef = 4.990758 is above the highest > band at k-point 26 > e = 2.480836 > > Warning: ef = 4.990758 is above the highest > band at k-point 28 > e = 3.914068 > === message truncated === __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From xywu at imr.ac.cn Wed Jan 19 02:02:55 2005 From: xywu at imr.ac.cn (xywu) Date: Wed, 19 Jan 2005 09:02:55 +0800 Subject: [Pw_forum] question about relax In-Reply-To: <20050118160801.4280.31551.Mailman@democritos.sissa.it> References: <20050118160801.4280.31551.Mailman@democritos.sissa.it> Message-ID: <41EDB1BF.4080908@imr.ac.cn> Dear All, I used pw.x to perform ionic relaxation (relax). But i find the progam end when scf cycles is 50 whether bfgs converged or not. eg. the calculation stops at : " number of scf cycles = 50 number of bfgs steps = 47". But the optimized structure is not obtained. What's the matter with it. Please give me some advice. Thank you in advance! -- ------------------------------------------------------------ Best regards Xiyong Wu(X.Y.Wu) E_mail:xywu at imr.ac.cn From mounet at MIT.EDU Wed Jan 19 03:28:56 2005 From: mounet at MIT.EDU (Nicolas Mounet) Date: Tue, 18 Jan 2005 21:28:56 -0500 Subject: [Pw_forum] question about relax In-Reply-To: <41EDB1BF.4080908@imr.ac.cn> References: <20050118160801.4280.31551.Mailman@democritos.sissa.it> <41EDB1BF.4080908@imr.ac.cn> Message-ID: <41EDC5E8.3020000@mit.edu> Dear Xiyong, I guess you should just increase nstep (in the namelist control). It is the maximum number of scf steps. Try nstep=100 ... Nicolas xywu wrote: > > Dear All, > > I used pw.x to perform ionic relaxation (relax). > But i find the progam end when scf cycles is 50 whether bfgs > converged or not. > > eg. the calculation stops at : " number of scf cycles = 50 > number of bfgs steps = 47". But the optimized structure is not > obtained. > > What's the matter with it. > Please give me some advice. > Thank you in advance! > -- Nicolas Mounet Prof. Marzari's Group Department of Materials Science and Engineering 13-4084 Massachusetts Institute of Technology 77 Massachusetts Avenue Cambridge MA 02139 USA From yuwen_66 at yahoo.com Wed Jan 19 04:00:27 2005 From: yuwen_66 at yahoo.com (W. YU) Date: Tue, 18 Jan 2005 19:00:27 -0800 (PST) Subject: [Pw_forum] pressure from pw calculation-further Message-ID: <20050119030028.68501.qmail@web51004.mail.yahoo.com> >> I calculated the energy as a function of lattice >>parameter,then fitted them to Murhaghan equation of >>state and got the minimum energy lattice parameter. >>The fitted zero pressure is also corresponds to the >>this lattice parameter. But when I >>put "tstress=.true." keyword in the input, the >>output P is a very large negative value at the >>fitted zero pressure lattice parameter. What's wrong >>here, or just I have some misunderstanding? >there is nothing (possibly) wrong. The pressure >calculated as the trace of the stress is the >derivative of the energy with respect to the volume, >at fixed basis set, i.e. fixed number of plane waves. >At convergence this has to be the same as the >pressure one gets from the equation of state. As a >matter of facts, the latter converge much better than >the former with respect to the cutoff. This behavior >is documented and explained ("Pulay stress") in the >literature. >Paolo Dear Paolo and pw users, The following is the relationship between lattice parameter a0 and pressure from the results of pw calculation.The fitted zero pressure lattice parameter is about 7.74au. If the pressure is the derivative of the energy with respect to the volume (given by -dE/dV ?) at fixed basis set,the absolute value of pressures might be different from the fitted ones, but the sign of the pressure should be at least positive with a0 less than about 7.7au. But the output pressures from pw are all negtive. Why? By the way, where can I find the literature explain this "Pulay stress". I didn't find it in the mannual or the input pw. best regards! W. YU ====================================================== a0(au) P(ressure,kbar) 7.4 -2966.80 7.5 -3074.92 7.6 -3148.36 7.7 -3186.48 7.8 -3243.19 7.9 -3286.29 8.0 -3315.97 8.1 -3327.72 8.2 -3336.04 8.3 -3336.26 8.4 -3309.90 8.5 -3227.79 __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From degironc at sissa.it Wed Jan 19 10:26:21 2005 From: degironc at sissa.it (Stefano de Gironcoli) Date: Wed, 19 Jan 2005 10:26:21 +0100 Subject: [Pw_forum] pressure from pw calculation-further References: <20050119030028.68501.qmail@web51004.mail.yahoo.com> Message-ID: <41EE27BD.4030007@sissa.it> W. YU wrote: > >By the way, where can I find the literature explain >this "Pulay stress". I didn't find it in the mannual >or the input pw. > >best regards! > > > The problem you are meeting is and old and well known one. A detailed and clear discussion of what happens can be found in P.GomesDacosta, O.H. Nielsen, and K. Kunc, "Stress theorem in the determination of static equilibrium by the density functional method" J.Phys.C:SolidStatePhys 19, 3163-3172 (1986). Possible "solutions" has been proposed by many authors and one which is implemented in the ESPRSSO codes is described in M.Bernasconi, GL Chiarotti, P. Focher, S. Scandolo, E. Tosatti, and M. Parrinello, "First-Principle Constant-Pressure Molecular-Dynamics" J. Phys. Chem. Solids 56, 501-505 (1995). Relevand input variables in the PWscf, FPMD and CP codes are: ecfixed, qcutz, q2sigma best regards, Stefano de Gironcoli From giannozz at nest.sns.it Wed Jan 19 10:34:04 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 19 Jan 2005 10:34:04 +0100 Subject: [Pw_forum] pressure from pw calculation-further In-Reply-To: <20050119030028.68501.qmail@web51004.mail.yahoo.com> References: <20050119030028.68501.qmail@web51004.mail.yahoo.com> Message-ID: <200501191034.04251.giannozz@nest.sns.it> On Wednesday 19 January 2005 04:00, W. YU wrote: > The following is the relationship between lattice > parameter a0 and pressure from the results of pw > calculation.The fitted zero pressure lattice parameter > is about 7.74au. Could you please provide the data needed to reproduce your calculation? Paolo From katalin.gaal-nagy at physik.uni-regensburg.de Wed Jan 19 10:36:50 2005 From: katalin.gaal-nagy at physik.uni-regensburg.de (Katalin Gaal-Nagy) Date: Wed, 19 Jan 2005 10:36:50 +0100 (CET) Subject: [Pw_forum] pressure from pw calculation-further In-Reply-To: <20050119030028.68501.qmail@web51004.mail.yahoo.com> References: <20050119030028.68501.qmail@web51004.mail.yahoo.com> Message-ID: Dear Yu, the Pulay-stress is called after Peter Pulay, so you can search for this name. During my PhD I was reading specially the papers Chem. Phys. Let. Vol 73, pp 393 (1980) and Mol. Phys. Vol 17, pp 197 (1969). A nice explanation I found in some lecture notes of Paolo Giannozzi, but I don't find the link right now. In the past I was doing some test calculations for different pseudopotentials and it also turned out, that some of them converge very badly with respect to the pressure. The pressure values can be positive or negative, depending on the fact if you are overestimating or underestimating the equilibrium volume due to the error of the Pulay stress. Best wishes and good luck, Katalin > > Dear Paolo and pw users, > > The following is the relationship between lattice > parameter a0 and pressure from the results of pw > calculation.The fitted zero pressure lattice parameter > is about 7.74au. If the pressure is the derivative of > the energy with respect to the volume (given by -dE/dV > ?) at fixed basis set,the absolute value of pressures > might be different from the fitted ones, but the sign > of the pressure should be at least positive with a0 > less than about 7.7au. But the output pressures from > pw are all negtive. Why? > > By the way, where can I find the literature explain > this "Pulay stress". I didn't find it in the mannual > or the input pw. > > best regards! > > W. YU > ====================================================== > > a0(au) P(ressure,kbar) > > 7.4 -2966.80 > 7.5 -3074.92 > 7.6 -3148.36 > 7.7 -3186.48 > 7.8 -3243.19 > 7.9 -3286.29 > 8.0 -3315.97 > 8.1 -3327.72 > 8.2 -3336.04 > 8.3 -3336.26 > 8.4 -3309.90 > 8.5 -3227.79 > > > __________________________________________________ > Do You Yahoo!? > Tired of spam? Yahoo! Mail has the best spam protection around > http://mail.yahoo.com > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From bth20 at cam.ac.uk Wed Jan 19 14:53:11 2005 From: bth20 at cam.ac.uk (Ben Hope) Date: Wed, 19 Jan 2005 13:53:11 -0000 Subject: [Pw_forum] Fermi energy In-Reply-To: <41CAB9D9.3010904@sissa.it> Message-ID: Hi there, With one input file I get the error %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from cdiaghg : error # 48 info =/= 0 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Whereas with a very similar input file, I get no such error. I cannot see why. Can anyone help? Here are the input files: 1. This gets the error: &CONTROL calculation = 'relax' , restart_mode = 'from_scratch' , pseudo_dir = '/scratch/bth/Programs/Espresso/pseudo/' , prefix = 'CoLine', verbosity = 'high', / &SYSTEM ibrav = 8, celldm(1) = 8.2, celldm(2) = 3.0, celldm(3) = 3.0, nat = 2, ntyp = 1, ecutwfc = 30 , ecutrho = 80 , occupations = 'smearing', degauss = 0.01, nspin = 2, starting_magnetization(1) = 1.0, / &ELECTRONS mixing_beta = 0.7 conv_thr = 1.0d-7 / &IONS upscale = 10, / &CELL / ATOMIC_SPECIES Co 58.93 Co.pbe-nd-rrkjus.UPF ATOMIC_POSITIONS {crystal} Co 0.0 0.0 0.0 1 1 1 Co 4.05 0.0 0.0 1 1 1 K_POINTS {automatic} 6 1 1 1 1 1 2. This gets no error: &CONTROL calculation = 'relax' , restart_mode = 'from_scratch' , pseudo_dir = '/scratch/bth/Programs/Espresso/pseudo/' , prefix = 'Co', verbosity = 'high', / &SYSTEM ibrav = 4, celldm(1) = 4.738, celldm(3) = 1.62, nat = 2, ntyp = 1, ecutwfc = 20 , ecutrho = 80 , occupations = 'smearing', degauss = 0.01, nspin = 2, starting_magnetization(1) = 1.0, / &ELECTRONS mixing_beta = 0.7 conv_thr = 1.0d-9 / &IONS upscale = 10, / &CELL / ATOMIC_SPECIES Co 58.93 Co.pbe-nd-rrkjus.UPF ATOMIC_POSITIONS {crystal} Co 0.353333333 0.666666667 0.250000000 1 1 1 Co 0.666666667 0.333333333 0.750000000 1 1 1 K_POINTS {automatic} 4 4 3 1 1 1 thanks Ben ==================================== Ben Hope C.U.H.&H. Club Captain St. John's College CAMBRIDGE CB2 1TP Tel: - Home: (01223) 578417 - Office: (01223) 760312 - Mobile: 07742 517432 www.cam.ac.uk/societies/cuhh ==================================== From giannozz at nest.sns.it Wed Jan 19 15:53:10 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 19 Jan 2005 15:53:10 +0100 Subject: [Pw_forum] Fermi energy In-Reply-To: References: Message-ID: <200501191553.10145.giannozz@nest.sns.it> On Wednesday 19 January 2005 14:53, Ben Hope wrote: > With one input file I get the error > [...] > from cdiaghg : error # 48 > [...] > Whereas with a very similar input file, I get no such error. this kind of error is discussed in the manual, in the "Troubleshooting" section, under "pw.x stops with error in cdiagh or cdiaghg". Unfortunately, sometimes the only solution is to use a different diagonalization algorithm Paolo From degironc at sissa.it Wed Jan 19 16:20:09 2005 From: degironc at sissa.it (Stefano de Gironcoli) Date: Wed, 19 Jan 2005 16:20:09 +0100 Subject: [Pw_forum] Fermi energy References: Message-ID: <41EE7AA9.1010200@sissa.it> Ben Hope wrote: >Hi there, > >With one input file I get the error > >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from cdiaghg : error # 48 > info =/= 0 > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > >Whereas with a very similar input file, I get no such error. I cannot see >why. Can anyone help? > >Here are the input files: > >1. This gets the error: > > >.............. >ATOMIC_POSITIONS {crystal} > > Co 0.0 0.0 0.0 1 1 1 > > Co 4.05 0.0 0.0 1 1 1 >............. > > > >2. This gets no error: > >....... >ATOMIC_POSITIONS {crystal} > > Co 0.353333333 0.666666667 0.250000000 1 1 1 > > Co 0.666666667 0.333333333 0.750000000 1 1 1 > >......... > > atomic positions are givenm in crystal coordinates therefore (4.05, 0.0, 0.0) is the same as (0.05, 0.0, 0.0) which looks to me very close to (0.0,0.0,0.0). If two atoms overlap strongly the code gets crazy. Stefano de Gironcoli From giannozz at nest.sns.it Wed Jan 19 17:05:06 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 19 Jan 2005 17:05:06 +0100 Subject: [Pw_forum] Segmentation Fault In-Reply-To: References: Message-ID: <200501191705.06741.giannozz@nest.sns.it> On Monday 17 January 2005 06:39, ma Yanming wrote: > I checked the needed max memory, which is about 700M, smaller > than the Max memory than 2G of my linux machine. don't assume that you can use all of the memory of your PC, and don't forget that the occupied memory always exceeds, sometimes by a sizable amount, the memory needed just to store the data. My advice: write a few lines of code that allocate a large array, check how large is the array that makes your code to crash. If memory if the problem, in the manual there are some instructions on how to reduce the required memory. Paolo From yuwen_66 at yahoo.com Thu Jan 20 02:41:40 2005 From: yuwen_66 at yahoo.com (W. YU) Date: Wed, 19 Jan 2005 17:41:40 -0800 (PST) Subject: [Pw_forum] pressure from pw calculation-further more Message-ID: <20050120014140.82655.qmail@web51003.mail.yahoo.com> Thanks to Stefano de Gironcoli, Paolo Giannozzi and Katalin Gaal-Nagy for your kind replies. Dear Paolo, the following is my input file for your reference. Best wishes, W. YU ==================================================== #!/bin/sh #################################################### # include the needed environment variables . ./environment_variables for ecut in 16 ; do rm -f tin.scf.out for alat in 7.4 7.5 7.6 7.7 7.8 7.9 8.0 8.1 8.2 8.3 8.4 8.5 ; do # self-consistent calculation cat > tin.scf.in << EOF &control prefix='tin', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/', tstress=.true. / &system ibrav= 2, celldm(1) =$alat, nat= 2, ntyp= 2, ecutwfc = $ecut, occupations='smearing', degauss=0.02, smearing='gauss' / &electrons conv_thr=1.0d-8 mixing_beta=0.7 / ATOMIC_SPECIES Ti 47.867 Ti.vdb.UPF N 14.00674 N.pz-rrkjus.UPF ATOMIC_POSITIONS Ti 0.00 0.00 0.00 N 0.50 0.00 0.00 K_POINTS automatic 10 10 10 1 1 1 EOF $PW_ROOT/bin/pw.x < tin.scf.in >> tin.scf.out done grep -e 'lattice parameter' -e ! tin.scf.out | \ awk '/lattice/{alat=$(NF-1)}/!/{print alat, $(NF-1)}' > tin.eos.$ecut $PW_ROOT/bin/ev.x > /dev/null << EOF fcc 4 tin.eos.$ecut tin.eos_fit.$ecut EOF done __________________________________ Do you Yahoo!? The all-new My Yahoo! - What will yours do? http://my.yahoo.com From emenendez at macul.ciencias.uchile.cl Wed Jan 19 14:29:08 2005 From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P) Date: Wed, 19 Jan 2005 10:29:08 -0300 (CLST) Subject: [Pw_forum] Re: convergence of phonon In-Reply-To: <20050116063716.24739.90904.Mailman@democritos.sissa.it> References: <20050116063716.24739.90904.Mailman@democritos.sissa.it> Message-ID: Hello phonon community, Thanks to nicola marzari for his advice on the parameters for phonon calculation. However, I have tested the convergence of the phonon frequencies against the wavefunction cutoff, and I do not find convegence. I am surprised that I obtain very large negative frequencies like omega( 1) = -4.995406 [THz] = -166.629919 [cm-1] omega( 2) = -4.995406 [THz] = -166.629919 [cm-1] omega( 3) = -4.474172 [THz] = -149.243320 [cm-1] omega( 4) = -4.474172 [THz] = -149.243320 [cm-1] omega( 5) = -2.511886 [THz] = -83.788069 [cm-1] omega( 6) = -2.511886 [THz] = -83.788069 [cm-1] omega( 7) = 0.734339 [THz] = 24.495069 [cm-1] omega( 8) = 1.858145 [THz] = 61.981460 [cm-1] etc, up to omega(36) These frequencies were obtained for a geometry optimized, using the same parameters in the scf/optimization and phonon calculation. The relevant parameters are ecutwfc =60 ecutrho = 320.0 degauss = 0.002 smearing = 'fermi-dirac' .......... conv_thr = 1.0d-8 ......... K_POINTS automatic 10 10 2 0 0 0 for the phonon calculation I have used this input phonons of Ti3SiC2 at Gamma &inputph tr2_ph=1.0d-12, prefix='tisic', epsil=.false., elph=.false., amass(1)=47.8671, amass(2)=28.0855, amass(3)=12.01078, outdir='/home/gonzalo/eariel/Ti3SiC2/PWSCF/Fonones/Struc_Opt/', fildyn='/home/gonzalo/eariel/Ti3SiC2/PWSCF/Fonones/Struc_Opt/tisic.dynG', / 0.0 0.0 0.0 If I set ecutwfc to 50,40,30, I obtain negative frequencies with much lower absolute value, near -50 cm^-1, which is normal according to the forum archives. ecutwfc=60 is certainly larger than recommended by Nicola, and degauss is much smaller, but I had expected to find a convergence in the phonon frequencies, as I have found for the total energies and the forces. What is the cause of this large negative frequencies and failure of convergnce. Is it caused by a numerical instability in the ph code for such a large cutoff? Are they caused by the small value of degauss? I expected that a very small 'degauss' caused convergence problem, but not an incorrect result once the convergence is achieved. In my case I obtain convergence in 15 scf iterations and for phonon, in 4 iterations (). Hence I see no problem here. My k-point mesh seems converged for the energies. A test with a 15x15x3 mesh preduces a diference in total energy less than 0.00012 Ry, and a maximum force difference of 0.04eV/Angstrom. Below, you can see the whole input and output for scf and phonon calculation. Thanks Eduardo This is my input and output &control calculation='scf' restart_mode='from_scratch', tstress = .true. tprnfor = .true. prefix='tisic', pseudo_dir = '/usr/local/PWscf/pseudo', outdir='/home/eariel/mypwscf/Ti3SiC2/Fonones/Fonones551/Convergencia/results' / &system ibrav= 4, celldm(1) =5.7778399, celldm(3)= 5.764022, nat= 12, ntyp= 3, ecutwfc =60 ecutrho = 320.0 , occupations = 'smearing' , degauss = 0.002 , smearing = 'fermi-dirac' , / &electrons diagonalization='david' mixing_mode = 'plain' conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Ti 47.867 Ti.vdb.UPF Si 28.0855 Si-ca-ggjr.UPF C 12.010 C.pz-rrkjus.UPF ATOMIC_POSITIONS crystal Ti 0.000000000 0.000000000 0.000000000 Ti 0.000000000 0.000000000 0.500000000 Ti 0.666667000 0.333333000 0.133610547 Ti 0.333333000 0.666667000 0.633610547 Ti 0.333333000 0.666667000 0.866389453 Ti 0.666667000 0.333333000 0.366389453 Si 0.000000000 0.000000000 0.250000000 Si 0.000000000 0.000000000 0.750000000 C 0.333333000 0.666667000 0.071914475 C 0.666667000 0.333333000 0.571914475 C 0.666667000 0.333333000 0.928085525 C 0.333333000 0.666667000 0.428085525 K_POINTS automatic 10 10 2 0 0 0 Program PWSCF v.2.1 starts ... Today is 17Jan2005 at 7:57:31 Parallel version (MPI) Number of processors in use: 3 K-points division: npool = 3 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 =192 npp = 192 ncplane = 1296 Planes per process (smooth): nr3s=180 npps= 180 ncplanes= 900 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 192 745 93309 180 559 60603 163 9719 0 192 745 93309 180 559 60603 163 9719 bravais-lattice index = 4 lattice parameter (a_0) = 5.7778 a.u. unit-cell volume = 962.8370 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) iswitch = 0 celldm(1)= 5.777840 celldm(2)= 0.000000 celldm(3)= 5.764022 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) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 5.764022 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.173490 ) PSEUDO 1 is Ti (US) zval = 12.0 lmax= 2 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 851 points The pseudopotential has 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 5 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PSEUDO 2 is si (US) zval = 4.0 lmax= 1 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 769 points The pseudopotential has 2 beta functions with: l(1) = 0 l(2) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 PSEUDO 3 is C (US) zval = 4.0 lmax= 2 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 1425 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 Ti 12.00 47.86700 Ti( 1.00) Si 4.00 28.08550 si( 1.00) C 4.00 12.01000 C ( 1.00) 24 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Ti tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.0000000 0.0000000 2.8820110 ) 3 Ti tau( 3) = ( 0.5000005 0.2886748 0.7701341 ) 4 Ti tau( 4) = ( -0.0000005 0.5773506 3.6521451 ) 5 Ti tau( 5) = ( -0.0000005 0.5773506 4.9938879 ) 6 Ti tau( 6) = ( 0.5000005 0.2886748 2.1118769 ) 7 Si tau( 7) = ( 0.0000000 0.0000000 1.4410055 ) 8 Si tau( 8) = ( 0.0000000 0.0000000 4.3230165 ) 9 C tau( 9) = ( -0.0000005 0.5773506 0.4145166 ) 10 C tau( 10) = ( 0.5000005 0.2886748 3.2965276 ) 11 C tau( 11) = ( 0.5000005 0.2886748 5.3495054 ) 12 C tau( 12) = ( -0.0000005 0.5773506 2.4674944 ) number of k points= 28 gaussian broad. (ryd)= 0.0020 ngauss = -99 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 -0.0867450), wk = 0.0100000 k( 3) = ( 0.0000000 0.1154701 0.0000000), wk = 0.0600000 k( 4) = ( 0.0000000 0.1154701 -0.0867450), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.0000000), wk = 0.0600000 k( 6) = ( 0.0000000 0.2309401 -0.0867450), wk = 0.0600000 k( 7) = ( 0.0000000 0.3464102 0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.3464102 -0.0867450), wk = 0.0600000 k( 9) = ( 0.0000000 0.4618802 0.0000000), wk = 0.0600000 k( 10) = ( 0.0000000 0.4618802 -0.0867450), wk = 0.0600000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0300000 k( 12) = ( 0.0000000 -0.5773503 -0.0867450), wk = 0.0300000 k( 13) = ( 0.1000000 0.1732051 0.0000000), wk = 0.0600000 k( 14) = ( 0.1000000 0.1732051 -0.0867450), wk = 0.0600000 k( 15) = ( 0.1000000 0.2886751 0.0000000), wk = 0.1200000 k( 16) = ( 0.1000000 0.2886751 -0.0867450), wk = 0.1200000 k( 17) = ( 0.1000000 0.4041452 0.0000000), wk = 0.1200000 k( 18) = ( 0.1000000 0.4041452 -0.0867450), wk = 0.1200000 k( 19) = ( 0.1000000 0.5196152 0.0000000), wk = 0.1200000 k( 20) = ( 0.1000000 0.5196152 -0.0867450), wk = 0.1200000 k( 21) = ( 0.2000000 0.3464102 0.0000000), wk = 0.0600000 k( 22) = ( 0.2000000 0.3464102 -0.0867450), wk = 0.0600000 k( 23) = ( 0.2000000 0.4618802 0.0000000), wk = 0.1200000 k( 24) = ( 0.2000000 0.4618802 -0.0867450), wk = 0.1200000 k( 25) = ( 0.2000000 0.5773503 0.0000000), wk = 0.0600000 k( 26) = ( 0.2000000 0.5773503 -0.0867450), wk = 0.0600000 k( 27) = ( 0.3000000 0.5196152 0.0000000), wk = 0.0600000 k( 28) = ( 0.3000000 0.5196152 -0.0867450), wk = 0.0600000 G cutoff = 270.5959 ( 93309 G-vectors) FFT grid: ( 36, 36,192) G cutoff = 202.9469 ( 60603 G-vectors) smooth grid: ( 30, 30,180) nbndx = 232 nbnd = 58 natomwfc = 84 npwx = 7564 nelec = 96.00 nkb = 148 ngl = 4487 Initial potential from superposition of free atoms starting charge = 87.99960 Starting wfc are atomic total cpu time spent up to now is 83.80 secs Self-consistent Calculation iteration # 1 ecut= 60.00 ryd beta=0.70 Davidson diagonalization (with overlap) ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 237.19 secs total energy = -760.37266174 ryd estimated scf accuracy < 2.11557627 ryd iteration # 2 ecut= 60.00 ryd beta=0.70 Davidson diagonalization (with overlap) ethr = 2.20E-03, avg # of iterations = 5.2 total cpu time spent up to now is 500.84 secs total energy = -748.52960179 ryd estimated scf accuracy < 17.35530502 ryd iteration # 3 ecut= 60.00 ryd beta=0.70 Davidson diagonalization (with overlap) ethr = 2.20E-03, avg # of iterations = 5.3 total cpu time spent up to now is 746.89 secs total energy = -761.74231472 ryd estimated scf accuracy < 0.33626028 ryd iteration # 4 ecut= 60.00 ryd beta=0.70 Davidson diagonalization (with overlap) ethr = 3.50E-04, avg # of iterations = 6.6 total cpu time spent up to now is 990.37 secs total energy = -760.80693258 ryd estimated scf accuracy < 1.29717975 ryd iteration # 5 ecut= 60.00 ryd beta=0.70 Davidson diagonalization (with overlap) ethr = 3.50E-04, avg # of iterations = 5.9 total cpu time spent up to now is 1220.80 secs total energy = -761.81596723 ryd estimated scf accuracy < 0.18686546 ryd iteration # 6 ecut= 60.00 ryd beta=0.70 Davidson diagonalization (with overlap) ethr = 1.95E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1405.91 secs total energy = -761.96375490 ryd estimated scf accuracy < 0.01208415 ryd iteration # 7 ecut= 60.00 ryd beta=0.70 Davidson diagonalization (with overlap) ethr = 1.26E-05, avg # of iterations = 7.4 total cpu time spent up to now is 1634.10 secs total energy = -761.97129253 ryd estimated scf accuracy < 0.00265303 ryd iteration # 8 ecut= 60.00 ryd beta=0.70 Davidson diagonalization (with overlap) ethr = 2.76E-06, avg # of iterations = 2.9 total cpu time spent up to now is 1826.76 secs total energy = -761.97246197 ryd estimated scf accuracy < 0.00085980 ryd iteration # 9 ecut= 60.00 ryd beta=0.70 Davidson diagonalization (with overlap) ethr = 8.96E-07, avg # of iterations = 5.8 total cpu time spent up to now is 2098.20 secs total energy = -761.97299714 ryd estimated scf accuracy < 0.00035305 ryd iteration # 10 ecut= 60.00 ryd beta=0.70 Davidson diagonalization (with overlap) ethr = 3.68E-07, avg # of iterations = 2.5 total cpu time spent up to now is 2315.70 secs total energy = -761.97319403 ryd estimated scf accuracy < 0.00007853 ryd iteration # 11 ecut= 60.00 ryd beta=0.70 Davidson diagonalization (with overlap) ethr = 8.18E-08, avg # of iterations = 4.0 total cpu time spent up to now is 2526.24 secs total energy = -761.97325511 ryd estimated scf accuracy < 0.00001643 ryd iteration # 12 ecut= 60.00 ryd beta=0.70 Davidson diagonalization (with overlap) ethr = 1.71E-08, avg # of iterations = 2.2 total cpu time spent up to now is 2712.74 secs total energy = -761.97326315 ryd estimated scf accuracy < 0.00000520 ryd iteration # 13 ecut= 60.00 ryd beta=0.70 Davidson diagonalization (with overlap) ethr = 5.41E-09, avg # of iterations = 3.6 total cpu time spent up to now is 2959.73 secs total energy = -761.97326772 ryd estimated scf accuracy < 0.00000017 ryd iteration # 14 ecut= 60.00 ryd beta=0.70 Davidson diagonalization (with overlap) ethr = 1.74E-10, avg # of iterations = 3.4 total cpu time spent up to now is 3199.96 secs total energy = -761.97326783 ryd estimated scf accuracy < 0.00000004 ryd iteration # 15 ecut= 60.00 ryd beta=0.70 Davidson diagonalization (with overlap) ethr = 4.30E-11, avg # of iterations = 3.8 total cpu time spent up to now is 3446.73 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7553 PWs) bands (ev): -42.5499 -42.5497 -42.5250 -42.5247 -42.4474 -42.4473 -19.4236 -19.4182 -19.2044 -19.1944 -18.9426 -18.9426 -18.9423 -18.9423 -18.9308 -18.9308 -18.9304 -18.9304 -18.9220 -18.9172 -18.8576 -18.8576 -18.8575 -18.8575 1.5232 1.6933 2.4845 3.2061 3.4314 4.1547 7.5277 8.2190 9.4358 10.5998 10.5998 10.6113 10.6113 10.8011 11.1407 11.8388 11.8388 11.8744 11.8744 12.2238 13.9120 14.0254 14.0254 14.0581 14.0581 14.1341 14.9582 14.9582 15.0362 15.0362 15.1034 15.1034 16.0955 16.0955 k = 0.0000 0.0000-0.0867 ( 7522 PWs) bands (ev): -42.5498 -42.5498 -42.5248 -42.5248 -42.4473 -42.4473 -19.4209 -19.4209 -19.1994 -19.1994 -18.9424 -18.9424 -18.9424 -18.9424 -18.9306 -18.9306 -18.9306 -18.9306 -18.9196 -18.9196 -18.8576 -18.8576 -18.8575 -18.8575 1.5956 1.5956 2.7525 2.7525 3.8939 3.8939 7.8210 7.8210 10.0089 10.0089 10.6055 10.6055 10.6055 10.6055 11.8371 11.8371 11.8565 11.8565 11.8565 11.8565 14.0347 14.0347 14.0414 14.0414 14.0414 14.0414 15.0100 15.0100 15.0101 15.0101 15.1170 15.1170 15.1170 15.1170 k = 0.0000 0.1155 0.0000 ( 7507 PWs) bands (ev): -42.5433 -42.5431 -42.5200 -42.5197 -42.4440 -42.4439 -19.4090 -19.4039 -19.2049 -19.1955 -18.9876 -18.9860 -18.9764 -18.9755 -18.9555 -18.9552 -18.9394 -18.9390 -18.9098 -18.9066 -18.8879 -18.8876 -18.8619 -18.8618 1.7131 1.8677 2.6601 3.2888 3.5956 4.2070 7.7575 8.4097 9.2919 10.2894 10.6583 10.6685 10.6793 10.8751 11.0204 11.4475 11.8084 11.8097 11.8380 12.1855 13.6992 13.7563 13.8141 14.1265 14.1893 14.2325 14.3113 14.7081 14.7269 14.9093 15.1045 15.2185 15.3322 15.3846 k = 0.0000 0.1155-0.0867 ( 7512 PWs) bands (ev): -42.5432 -42.5432 -42.5198 -42.5198 -42.4439 -42.4439 -19.4065 -19.4065 -19.2002 -19.2002 -18.9868 -18.9868 -18.9760 -18.9760 -18.9553 -18.9553 -18.9392 -18.9392 -18.9082 -18.9082 -18.8878 -18.8878 -18.8619 -18.8619 1.7797 1.7797 2.9042 2.9042 3.9793 3.9793 8.0222 8.0222 9.8027 9.8027 10.6738 10.6738 10.7174 10.7174 11.3520 11.3520 11.8232 11.8232 11.9726 11.9726 13.7264 13.7264 13.9750 13.9750 14.1549 14.1549 14.5644 14.5644 14.8010 14.8010 15.2252 15.2252 15.3095 15.3095 k = 0.0000 0.2309 0.0000 ( 7528 PWs) bands (ev): -42.5257 -42.5255 -42.5069 -42.5066 -42.4354 -42.4353 -19.3720 -19.3679 -19.2172 -19.2100 -19.0867 -19.0840 -19.0717 -19.0706 -18.9876 -18.9874 -18.9619 -18.9615 -18.9592 -18.9577 -18.9135 -18.9108 -18.8746 -18.8745 2.2371 2.3466 3.1194 3.4829 4.0796 4.3968 8.3706 8.8915 9.1217 9.9444 10.0426 10.6279 10.7990 10.8089 10.8773 11.1244 11.6369 11.7081 11.7331 11.9980 12.8802 13.0998 13.2265 13.3357 14.3511 14.4331 14.5539 14.5543 14.7421 14.9861 15.0595 15.2656 15.3656 15.4761 k = 0.0000 0.2309-0.0867 ( 7546 PWs) bands (ev): -42.5256 -42.5256 -42.5068 -42.5068 -42.4353 -42.4353 -19.3700 -19.3700 -19.2136 -19.2136 -19.0854 -19.0854 -19.0711 -19.0711 -18.9875 -18.9875 -18.9617 -18.9617 -18.9585 -18.9585 -18.9121 -18.9121 -18.8746 -18.8746 2.2860 2.2860 3.2824 3.2824 4.2621 4.2621 8.5496 8.5496 9.5317 9.5317 10.3992 10.3992 10.8039 10.8039 10.9935 10.9935 11.7206 11.7206 11.8422 11.8422 12.9737 12.9737 13.2970 13.2970 14.4257 14.4257 14.4902 14.4902 14.9108 14.9108 15.1527 15.1527 15.3820 15.3820 k = 0.0000 0.3464 0.0000 ( 7552 PWs) bands (ev): -42.5031 -42.5029 -42.4907 -42.4904 -42.4254 -42.4254 -19.3416 -19.3394 -19.2750 -19.2712 -19.1912 -19.1902 -19.1598 -19.1541 -19.0252 -19.0250 -19.0205 -19.0174 -18.9895 -18.9891 -18.9288 -18.9264 -18.8922 -18.8921 2.9365 2.9847 3.5870 3.6887 4.8650 4.9473 8.7384 9.1073 9.3654 9.5286 9.7607 10.1141 10.7985 10.7993 10.8136 10.9440 11.4481 11.6518 11.6880 11.7160 11.7411 11.7580 12.4711 12.4722 14.5297 14.6416 14.9049 14.9068 14.9564 15.1276 15.4133 15.4866 15.6475 15.6745 k = 0.0000 0.3464-0.0867 ( 7554 PWs) bands (ev): -42.5030 -42.5030 -42.4905 -42.4905 -42.4254 -42.4254 -19.3405 -19.3405 -19.2731 -19.2731 -19.1907 -19.1907 -19.1569 -19.1569 -19.0251 -19.0251 -19.0190 -19.0190 -18.9893 -18.9893 -18.9276 -18.9276 -18.8921 -18.8921 2.9592 2.9592 3.6382 3.6382 4.9070 4.9070 8.8785 8.8785 9.4796 9.4796 9.9448 9.9448 10.8063 10.8063 10.8657 10.8657 11.5581 11.5581 11.6699 11.6699 11.7875 11.7875 12.4665 12.4665 14.6519 14.6519 14.7461 14.7461 15.2379 15.2379 15.2785 15.2785 15.7511 15.7511 k = 0.0000 0.4619 0.0000 ( 7564 PWs) bands (ev): -42.4839 -42.4837 -42.4775 -42.4772 -42.4182 -42.4182 -19.3802 -19.3792 -19.3300 -19.3273 -19.2864 -19.2851 -19.1555 -19.1492 -19.0546 -19.0543 -19.0524 -19.0488 -19.0118 -19.0114 -18.9474 -18.9452 -18.9073 -18.9072 3.4412 3.4542 3.9210 3.9488 5.9509 6.0125 8.2846 8.4652 9.3844 9.4670 10.0025 10.1649 10.2571 10.4728 10.6322 10.6705 10.6926 10.9368 11.3430 11.5850 11.6780 11.7360 11.9498 12.0215 14.8071 14.8213 14.9563 15.2374 15.2628 15.6469 15.6975 15.9014 15.9105 16.3327 k = 0.0000 0.4619-0.0867 ( 7558 PWs) bands (ev): -42.4838 -42.4838 -42.4774 -42.4774 -42.4182 -42.4182 -19.3797 -19.3797 -19.3286 -19.3286 -19.2857 -19.2857 -19.1524 -19.1524 -19.0544 -19.0544 -19.0506 -19.0506 -19.0116 -19.0116 -18.9463 -18.9463 -18.9072 -18.9072 3.4476 3.4476 3.9350 3.9350 5.9813 5.9813 8.3707 8.3707 9.4307 9.4307 10.0631 10.0631 10.3658 10.3658 10.6813 10.6813 10.7878 10.7878 11.4757 11.4757 11.7070 11.7070 11.9897 11.9897 14.8594 14.8594 14.9859 14.9859 15.4591 15.4591 15.8418 15.8418 16.0873 16.0873 k = 0.0000-0.5774 0.0000 ( 7580 PWs) bands (ev): -42.4762 -42.4760 -42.4725 -42.4722 -42.4158 -42.4158 -19.4125 -19.4114 -19.3483 -19.3462 -19.3226 -19.3212 -19.1318 -19.1249 -19.0691 -19.0662 -19.0656 -19.0653 -19.0203 -19.0198 -18.9563 -18.9540 -18.9132 -18.9131 3.5431 3.5545 4.1353 4.1568 6.8999 6.9537 7.7832 8.0139 8.5015 9.3222 9.4750 9.9451 10.4767 10.5290 10.5837 10.6042 10.6298 10.8265 11.4256 11.5372 11.6915 11.7616 11.7669 11.8702 14.8939 14.9983 15.0307 15.3473 15.4673 15.7659 15.8491 16.1565 16.3432 16.6618 k = 0.0000-0.5774-0.0867 ( 7596 PWs) bands (ev): -42.4761 -42.4761 -42.4723 -42.4723 -42.4158 -42.4158 -19.4120 -19.4120 -19.3473 -19.3473 -19.3219 -19.3219 -19.1284 -19.1284 -19.0676 -19.0676 -19.0654 -19.0654 -19.0201 -19.0201 -18.9552 -18.9552 -18.9132 -18.9132 3.5487 3.5487 4.1461 4.1461 6.9271 6.9271 7.8659 7.8659 8.8401 8.8401 9.8189 9.8189 10.4910 10.4910 10.6167 10.6167 10.7074 10.7074 11.4806 11.4806 11.7264 11.7264 11.8234 11.8234 14.9971 14.9971 15.0930 15.0930 15.5540 15.5540 16.2487 16.2487 16.2726 16.2726 k = 0.1000 0.1732 0.0000 ( 7537 PWs) bands (ev): -42.5312 -42.5310 -42.5110 -42.5107 -42.4380 -42.4379 -19.3830 -19.3785 -19.2105 -19.2024 -19.0547 -19.0522 -19.0400 -19.0394 -18.9799 -18.9791 -18.9718 -18.9712 -18.9223 -18.9216 -18.9092 -18.9066 -18.8773 -18.8771 2.0709 2.1951 2.9800 3.4265 3.9201 4.3246 8.1894 8.7519 9.1471 10.0356 10.2366 10.6946 10.8134 10.8891 10.9732 11.1194 11.4990 11.6440 11.7623 12.2087 13.1508 13.4601 13.6219 13.7108 13.9437 14.1255 14.4724 14.6814 14.6841 14.8757 14.8792 15.0883 15.4413 15.7441 k = 0.1000 0.1732-0.0867 ( 7508 PWs) bands (ev): -42.5311 -42.5311 -42.5108 -42.5108 -42.4379 -42.4379 -19.3808 -19.3808 -19.2064 -19.2064 -19.0534 -19.0534 -19.0397 -19.0397 -18.9795 -18.9795 -18.9715 -18.9715 -18.9220 -18.9220 -18.9079 -18.9079 -18.8772 -18.8772 2.1257 2.1257 3.1712 3.1712 4.1606 4.1606 8.3940 8.3940 9.5976 9.5976 10.5100 10.5100 10.8697 10.8697 11.0560 11.0560 11.5209 11.5209 12.0314 12.0314 13.2545 13.2545 13.7819 13.7819 13.9413 13.9413 14.6188 14.6188 14.7829 14.7829 14.9481 14.9481 15.5936 15.5936 k = 0.1000 0.2887 0.0000 ( 7543 PWs) bands (ev): -42.5111 -42.5108 -42.4963 -42.4960 -42.4287 -42.4287 -19.3461 -19.3430 -19.2411 -19.2360 -19.1449 -19.1422 -19.1381 -19.1359 -19.0289 -19.0270 -19.0048 -19.0038 -18.9719 -18.9708 -18.9220 -18.9203 -18.8966 -18.8959 2.6925 2.7627 3.4472 3.6167 4.5589 4.6800 8.8577 9.1707 9.1945 9.6013 9.8107 10.2327 10.7765 10.8318 10.8609 11.0520 11.1946 11.4118 11.7442 11.9311 12.3166 12.5353 13.0817 13.1032 13.9043 13.9503 14.4061 14.6957 14.8526 15.0557 15.2242 15.4397 15.4439 15.9666 k = 0.1000 0.2887-0.0867 ( 7544 PWs) bands (ev): -42.5110 -42.5110 -42.4961 -42.4961 -42.4287 -42.4287 -19.3445 -19.3445 -19.2385 -19.2385 -19.1435 -19.1435 -19.1370 -19.1370 -19.0280 -19.0280 -19.0043 -19.0043 -18.9713 -18.9713 -18.9211 -18.9211 -18.8963 -18.8963 2.7249 2.7249 3.5311 3.5311 4.6228 4.6228 8.9561 8.9561 9.4206 9.4206 10.0433 10.0433 10.7827 10.7827 11.0232 11.0232 11.2453 11.2453 11.8477 11.8477 12.4640 12.4640 13.0500 13.0500 13.9671 13.9671 14.5229 14.5229 14.8902 14.8902 15.3604 15.3604 15.7221 15.7221 k = 0.1000 0.4041 0.0000 ( 7561 PWs) bands (ev): -42.4900 -42.4898 -42.4816 -42.4813 -42.4203 -42.4203 -19.3450 -19.3440 -19.3036 -19.3005 -19.2407 -19.2395 -19.1734 -19.1677 -19.0583 -19.0568 -19.0342 -19.0319 -19.0251 -19.0238 -18.9394 -18.9381 -18.9149 -18.9141 3.3373 3.3579 3.7735 3.8087 5.4994 5.5392 8.6749 8.9003 9.3500 9.7050 9.9488 10.2522 10.5710 10.5734 10.7683 10.7772 10.9911 11.0615 11.2226 11.2548 11.4734 11.7764 12.4258 12.7180 13.7293 14.2773 14.6623 14.8332 15.1436 15.1932 15.5092 15.7305 16.0249 16.1221 k = 0.1000 0.4041-0.0867 ( 7554 PWs) bands (ev): -42.4899 -42.4899 -42.4814 -42.4814 -42.4203 -42.4203 -19.3445 -19.3445 -19.3021 -19.3021 -19.2401 -19.2401 -19.1705 -19.1705 -19.0575 -19.0575 -19.0330 -19.0330 -19.0245 -19.0245 -18.9387 -18.9387 -18.9145 -18.9145 3.3472 3.3472 3.7914 3.7914 5.5192 5.5192 8.7694 8.7694 9.5181 9.5181 10.1253 10.1253 10.5612 10.5612 10.7709 10.7709 11.0892 11.0892 11.1752 11.1752 11.6280 11.6280 12.5746 12.5746 13.9749 13.9749 14.7374 14.7374 15.2520 15.2520 15.6563 15.6563 15.9017 15.9017 k = 0.1000 0.5196 0.0000 ( 7559 PWs) bands (ev): -42.4762 -42.4760 -42.4725 -42.4722 -42.4158 -42.4158 -19.3912 -19.3901 -19.3329 -19.3308 -19.3030 -19.3017 -19.1486 -19.1427 -19.0779 -19.0770 -19.0627 -19.0613 -19.0463 -19.0436 -18.9488 -18.9473 -18.9308 -18.9303 3.5980 3.6070 4.0758 4.0916 6.6679 6.7184 8.1922 8.2303 8.9734 9.4937 9.5735 9.9751 10.4657 10.4999 10.5398 10.6108 10.6193 10.9005 11.0785 11.1431 11.4253 11.5818 12.1873 12.5246 13.6349 14.5845 14.7895 15.1372 15.3294 15.4715 15.9910 16.1646 16.2126 16.2630 k = 0.1000 0.5196-0.0867 ( 7570 PWs) bands (ev): -42.4761 -42.4761 -42.4723 -42.4723 -42.4158 -42.4158 -19.3907 -19.3907 -19.3318 -19.3318 -19.3024 -19.3024 -19.1457 -19.1457 -19.0775 -19.0775 -19.0620 -19.0620 -19.0449 -19.0449 -18.9480 -18.9480 -18.9306 -18.9306 3.6024 3.6024 4.0838 4.0838 6.6928 6.6928 8.2087 8.2087 9.1513 9.1513 9.8605 9.8605 10.4771 10.4771 10.5645 10.5645 10.7606 10.7606 11.1203 11.1203 11.5024 11.5024 12.3423 12.3423 13.9914 13.9914 15.1508 15.1508 15.4037 15.4037 15.9730 15.9730 16.2848 16.2848 k = 0.2000 0.3464 0.0000 ( 7553 PWs) bands (ev): -42.4923 -42.4920 -42.4831 -42.4829 -42.4211 -42.4211 -19.3286 -19.3272 -19.2790 -19.2761 -19.2055 -19.2040 -19.1918 -19.1873 -19.0634 -19.0606 -19.0588 -19.0573 -18.9969 -18.9948 -18.9615 -18.9613 -18.9153 -18.9137 3.2966 3.3232 3.7206 3.7559 5.3611 5.3639 9.1322 9.1735 9.2462 9.6959 9.7170 10.2683 10.5361 10.6097 10.7190 10.7938 10.9157 10.9838 11.5476 11.5806 11.6726 11.9182 12.7335 12.8729 13.2312 13.8385 14.1726 14.4473 14.8641 14.9724 15.3550 15.7660 15.9668 16.0781 k = 0.2000 0.3464-0.0867 ( 7556 PWs) bands (ev): -42.4922 -42.4922 -42.4830 -42.4830 -42.4211 -42.4211 -19.3279 -19.3279 -19.2776 -19.2776 -19.2048 -19.2048 -19.1894 -19.1894 -19.0621 -19.0621 -19.0580 -19.0580 -18.9958 -18.9958 -18.9614 -18.9614 -18.9145 -18.9145 3.3094 3.3094 3.7388 3.7388 5.3625 5.3625 9.1408 9.1408 9.3944 9.3944 10.0783 10.0783 10.5521 10.5521 10.7598 10.7598 10.9674 10.9674 11.5741 11.5741 11.7813 11.7813 12.7742 12.7742 13.5645 13.5645 14.2247 14.2247 15.1219 15.1219 15.4351 15.4351 15.9102 15.9102 k = 0.2000 0.4619 0.0000 ( 7565 PWs) bands (ev): -42.4763 -42.4760 -42.4725 -42.4722 -42.4158 -42.4157 -19.3431 -19.3422 -19.3102 -19.3083 -19.2555 -19.2539 -19.1912 -19.1872 -19.1044 -19.1022 -19.0964 -19.0949 -19.0297 -19.0265 -18.9811 -18.9803 -18.9350 -18.9337 3.7391 3.7443 3.9290 3.9359 6.4454 6.4565 8.7326 8.7850 9.4902 9.5869 10.1096 10.2138 10.2534 10.3952 10.4605 10.4740 10.5917 10.7956 10.8587 11.0416 11.4386 11.6551 12.0378 12.3137 13.2218 13.8734 14.3281 14.7795 14.8812 15.2340 15.7054 15.9137 15.9850 16.1449 k = 0.2000 0.4619-0.0867 ( 7566 PWs) bands (ev): -42.4762 -42.4762 -42.4723 -42.4723 -42.4158 -42.4158 -19.3427 -19.3427 -19.3093 -19.3093 -19.2547 -19.2547 -19.1892 -19.1892 -19.1033 -19.1033 -19.0956 -19.0956 -19.0281 -19.0281 -18.9807 -18.9807 -18.9344 -18.9344 3.7416 3.7416 3.9325 3.9325 6.4509 6.4509 8.7577 8.7577 9.5393 9.5393 10.1315 10.1315 10.3535 10.3535 10.4613 10.4613 10.6971 10.6971 10.9421 10.9421 11.5398 11.5398 12.1894 12.1894 13.4680 13.4680 14.6626 14.6626 15.0937 15.0937 15.5725 15.5725 16.2893 16.2893 k = 0.2000 0.5774 0.0000 ( 7593 PWs) bands (ev): -42.4699 -42.4696 -42.4684 -42.4681 -42.4140 -42.4140 -19.3608 -19.3598 -19.3062 -19.3042 -19.2834 -19.2823 -19.1771 -19.1734 -19.1292 -19.1283 -19.1154 -19.1129 -19.0407 -19.0371 -18.9781 -18.9767 -18.9495 -18.9485 3.7996 3.8036 4.1163 4.1217 7.3268 7.3312 8.3565 8.5483 8.9512 9.4721 9.6272 9.9456 10.2428 10.3044 10.3599 10.4898 10.6984 10.7139 10.7186 10.9929 11.4424 11.5535 11.8783 12.1851 13.0861 13.9956 14.3248 15.1303 15.2744 15.3098 15.7562 16.0721 16.1117 16.3257 k = 0.2000 0.5774-0.0867 ( 7600 PWs) bands (ev): -42.4698 -42.4698 -42.4683 -42.4683 -42.4140 -42.4140 -19.3603 -19.3603 -19.3052 -19.3052 -19.2828 -19.2828 -19.1752 -19.1752 -19.1287 -19.1287 -19.1142 -19.1142 -19.0389 -19.0389 -18.9774 -18.9774 -18.9490 -18.9490 3.8016 3.8016 4.1190 4.1190 7.3290 7.3290 8.4306 8.4306 9.1785 9.1785 9.8354 9.8354 10.2987 10.2987 10.3812 10.3812 10.7011 10.7011 10.8885 10.8885 11.4833 11.4833 12.0193 12.0193 13.4462 13.4462 14.8571 14.8571 15.2846 15.2846 15.8355 15.8355 16.2314 16.2314 k = 0.3000 0.5196 0.0000 ( 7585 PWs) bands (ev): -42.4674 -42.4672 -42.4668 -42.4666 -42.4133 -42.4133 -19.3092 -19.3083 -19.3054 -19.3039 -19.2467 -19.2450 -19.2185 -19.2166 -19.1628 -19.1596 -19.1529 -19.1513 -19.0204 -19.0168 -19.0099 -19.0077 -18.9531 -18.9524 3.9685 3.9693 4.0355 4.0366 7.4661 7.4662 8.8662 8.9108 9.3651 9.6390 9.6520 9.8471 9.9368 10.0190 10.1910 10.2420 10.7619 10.7746 10.7848 10.9535 11.2943 11.3628 11.4651 11.4829 13.5241 13.6023 14.6246 14.8557 15.3201 15.3920 15.4963 15.8554 15.8733 16.2444 k = 0.3000 0.5196-0.0867 ( 7604 PWs) bands (ev): -42.4673 -42.4673 -42.4667 -42.4667 -42.4133 -42.4133 -19.3088 -19.3088 -19.3046 -19.3046 -19.2458 -19.2458 -19.2175 -19.2175 -19.1612 -19.1612 -19.1520 -19.1520 -19.0188 -19.0188 -19.0086 -19.0086 -18.9528 -18.9528 3.9689 3.9689 4.0361 4.0361 7.4661 7.4661 8.8865 8.8865 9.4539 9.4539 9.8052 9.8052 9.9733 9.9733 10.2165 10.2165 10.7158 10.7158 10.9365 10.9365 11.2842 11.2842 11.5042 11.5042 13.5504 13.5504 14.7847 14.7847 15.2558 15.2558 15.7115 15.7115 16.1585 16.1585 the Fermi energy is 13.5637 ev ! total energy = -761.97326787 ryd estimated scf accuracy < 1.6E-10 ryd band energy sum = -55.95108157 ryd one-electron contribution = -365.72309009 ryd hartree contribution = 223.83353141 ryd xc contribution = -105.19676238 ryd ewald contribution = -514.88629273 ryd correction for metals = -0.00065408 ryd convergence has been achieved Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000303 atom 4 type 1 force = 0.00000000 0.00000000 0.00000303 atom 5 type 1 force = 0.00000000 0.00000000 -0.00000303 atom 6 type 1 force = 0.00000000 0.00000000 -0.00000303 atom 7 type 2 force = 0.00000000 0.00000000 0.00000000 atom 8 type 2 force = 0.00000000 0.00000000 0.00000000 atom 9 type 3 force = 0.00000000 0.00000000 0.00000839 atom 10 type 3 force = 0.00000000 0.00000000 0.00000839 atom 11 type 3 force = 0.00000000 0.00000000 -0.00000839 atom 12 type 3 force = 0.00000000 0.00000000 -0.00000839 Total force = 0.000018 Total SCF correction = 0.000066 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= -71.05 -0.00051366 0.00000002 0.00000000 -75.56 0.00 0.00 0.00000002 -0.00051364 0.00000000 0.00 -75.56 0.00 0.00000000 0.00000000 -0.00042165 0.00 0.00 -62.03 Writing file tisic.save for program phonon PWSCF : 1h 0m CPU time init_run : 83.43s CPU electrons : 3362.97s CPU forces : 40.65s CPU stress : 149.29s CPU electrons : 3362.97s CPU c_bands : 2626.06s CPU ( 15 calls, 175.071 s avg) sum_band : 557.33s CPU ( 15 calls, 37.155 s avg) v_of_rho : 9.16s CPU ( 31 calls, 0.295 s avg) newd : 167.04s CPU ( 16 calls, 10.440 s avg) mix_rho : 8.78s CPU ( 15 calls, 0.585 s avg) c_bands : 2626.06s CPU ( 15 calls, 175.071 s avg) init_us_2 : 21.66s CPU ( 330 calls, 0.066 s avg) cegterg : 2582.91s CPU ( 150 calls, 17.219 s avg) sum_band : 557.33s CPU ( 15 calls, 37.155 s avg) becsum : 0.09s CPU ( 150 calls, 0.001 s avg) addusdens : 124.19s CPU ( 15 calls, 8.279 s avg) wfcrot : 67.42s CPU ( 10 calls, 6.742 s avg) cegterg : 2582.91s CPU ( 150 calls, 17.219 s avg) h_psi : 2217.16s CPU ( 786 calls, 2.821 s avg) g_psi : 6.43s CPU ( 626 calls, 0.010 s avg) overlap : 95.88s CPU ( 626 calls, 0.153 s avg) cdiaghg : 36.80s CPU ( 636 calls, 0.058 s avg) update : 99.46s CPU ( 626 calls, 0.159 s avg) last : 32.14s CPU ( 160 calls, 0.201 s avg) h_psi : 2217.16s CPU ( 786 calls, 2.821 s avg) init : 7.77s CPU ( 786 calls, 0.010 s avg) firstfft : 988.54s CPU ( 27413 calls, 0.036 s avg) secondfft : 910.07s CPU ( 27413 calls, 0.033 s avg) add_vuspsi : 81.18s CPU ( 786 calls, 0.103 s avg) s_psi : 85.59s CPU ( 786 calls, 0.109 s avg) General routines ccalbec : 96.35s CPU ( 956 calls, 0.101 s avg) cft3 : 18.26s CPU ( 190 calls, 0.096 s avg) cft3s : 2031.82s CPU ( 63557 calls, 0.032 s avg) interpolate : 5.72s CPU ( 31 calls, 0.185 s avg) davcio : 11.20s CPU ( 480 calls, 0.023 s avg) Parallel routines poolreduce : 3.45s CPU ( 725 calls, 0.005 s avg) phonons of Ti3SiC2 at Gamma &inputph tr2_ph=1.0d-12, prefix='tisic', epsil=.false., elph=.false., amass(1)=47.8671, amass(2)=28.0855, amass(3)=12.01078, outdir='/home/eariel/mypwscf/Ti3SiC2/Fonones/Fonones551/Convergencia/results/', fildyn='/home/eariel/mypwscf/Ti3SiC2/Fonones/Fonones551/Convergencia/results/tisic.dynG', / 0.0 0.0 0.0 Program PHONON v.2.1 starts ... Today is 17Jan2005 at 8:58:20 Parallel version (MPI) Number of processors in use: 3 K-points division: npool = 3 Ultrasoft (Vanderbilt) Pseudopotentials Reading file tisic.save ... read complete Reading file tisic.save ... read complete Planes per process (thick) : nr3 =192 npp = 192 ncplane = 1296 Planes per process (smooth): nr3s=180 npps= 180 ncplanes= 900 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 192 745 93309 180 559 60603 163 9719 0 192 745 93309 180 559 60603 163 9719 nbndx = 58 nbnd = 58 natomwfc = 84 npwx = 7564 nelec = 96.00 nkb = 148 ngl = 4487 phonons of Ti3SiC2 at Gamma crystal is bravais-lattice index = 4 lattice parameter (a_0) = 5.7778 a.u. unit-cell volume = 962.8370 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 kinetic-energy cut-off = 60.0000 Ry charge density cut-off = 320.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 celldm(1)= 5.77784 celldm(2)= 0.00000 celldm(3)= 5.76402 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 5.7640 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 0.1735 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Ti 47.8671 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Ti 47.8671 tau( 2) = ( 0.00000 0.00000 2.88201 ) 3 Ti 47.8671 tau( 3) = ( 0.50000 0.28867 0.77013 ) 4 Ti 47.8671 tau( 4) = ( 0.00000 0.57735 3.65215 ) 5 Ti 47.8671 tau( 5) = ( 0.00000 0.57735 4.99389 ) 6 Ti 47.8671 tau( 6) = ( 0.50000 0.28867 2.11188 ) 7 Si 28.0855 tau( 7) = ( 0.00000 0.00000 1.44101 ) 8 Si 28.0855 tau( 8) = ( 0.00000 0.00000 4.32302 ) 9 C 12.0108 tau( 9) = ( 0.00000 0.57735 0.41452 ) 10 C 12.0108 tau(10) = ( 0.50000 0.28867 3.29653 ) 11 C 12.0108 tau(11) = ( 0.50000 0.28867 5.34951 ) 12 C 12.0108 tau(12) = ( 0.00000 0.57735 2.46749 ) Computing dynamical matrix for q = ( 0.00000 0.00000 0.00000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 270.5959 ( 93309 G-vectors) FFT grid: ( 36, 36,192) G cutoff = 202.9469 ( 60603 G-vectors) smooth grid: ( 30, 30,180) number of k points= 28 gaussian broad. (ryd)= 0.0020 ngauss = -99 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 -0.0867450), wk = 0.0100000 k( 3) = ( 0.0000000 0.1154701 0.0000000), wk = 0.0600000 k( 4) = ( 0.0000000 0.1154701 -0.0867450), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.0000000), wk = 0.0600000 k( 6) = ( 0.0000000 0.2309401 -0.0867450), wk = 0.0600000 k( 7) = ( 0.0000000 0.3464102 0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.3464102 -0.0867450), wk = 0.0600000 k( 9) = ( 0.0000000 0.4618802 0.0000000), wk = 0.0600000 k( 10) = ( 0.0000000 0.4618802 -0.0867450), wk = 0.0600000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0300000 k( 12) = ( 0.0000000 -0.5773503 -0.0867450), wk = 0.0300000 k( 13) = ( 0.1000000 0.1732051 0.0000000), wk = 0.0600000 k( 14) = ( 0.1000000 0.1732051 -0.0867450), wk = 0.0600000 k( 15) = ( 0.1000000 0.2886751 0.0000000), wk = 0.1200000 k( 16) = ( 0.1000000 0.2886751 -0.0867450), wk = 0.1200000 k( 17) = ( 0.1000000 0.4041452 0.0000000), wk = 0.1200000 k( 18) = ( 0.1000000 0.4041452 -0.0867450), wk = 0.1200000 k( 19) = ( 0.1000000 0.5196152 0.0000000), wk = 0.1200000 k( 20) = ( 0.1000000 0.5196152 -0.0867450), wk = 0.1200000 k( 21) = ( 0.2000000 0.3464102 0.0000000), wk = 0.0600000 k( 22) = ( 0.2000000 0.3464102 -0.0867450), wk = 0.0600000 k( 23) = ( 0.2000000 0.4618802 0.0000000), wk = 0.1200000 k( 24) = ( 0.2000000 0.4618802 -0.0867450), wk = 0.1200000 k( 25) = ( 0.2000000 0.5773503 0.0000000), wk = 0.0600000 k( 26) = ( 0.2000000 0.5773503 -0.0867450), wk = 0.0600000 k( 27) = ( 0.3000000 0.5196152 0.0000000), wk = 0.0600000 k( 28) = ( 0.3000000 0.5196152 -0.0867450), wk = 0.0600000 pseudo 1 is Ti (US) zval = 12.0 lmax= 2 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 851 points The pseudopotential has 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 5 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 pseudo 2 is si (US) zval = 4.0 lmax= 1 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 769 points The pseudopotential has 2 beta functions with: l(1) = 0 l(2) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 pseudo 3 is C (US) zval = 4.0 lmax= 2 lloc= 0 Version 0 0 0 of US pseudo code Using log mesh of 1425 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 displacements: There are 24 irreducible representations Representation 1 2 modes - To be done Representation 2 2 modes - To be done Representation 3 2 modes - To be done Representation 4 2 modes - To be done Representation 5 2 modes - To be done Representation 6 2 modes - To be done Representation 7 1 modes - To be done Representation 8 1 modes - To be done Representation 9 1 modes - To be done Representation 10 1 modes - To be done Representation 11 1 modes - To be done Representation 12 1 modes - To be done Representation 13 1 modes - To be done Representation 14 1 modes - To be done Representation 15 1 modes - To be done Representation 16 1 modes - To be done Representation 17 1 modes - To be done Representation 18 1 modes - To be done Representation 19 2 modes - To be done Representation 20 2 modes - To be done Representation 21 2 modes - To be done Representation 22 2 modes - To be done Representation 23 2 modes - To be done Representation 24 2 modes - To be done PHONON : 32m23.65s CPU time Alpha used in Ewald sum = 2.8000 Representation # 1 modes # 1 2 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 1 total cpu time : 2928.8 secs av.it.: 8.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.282E-06 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 2 total cpu time : 4552.4 secs av.it.: 17.6 thresh= 0.531E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.216E-07 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 3 total cpu time : 6192.0 secs av.it.: 17.7 thresh= 0.147E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.281E-10 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 4 total cpu time : 7832.9 secs av.it.: 17.9 thresh= 0.530E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.578E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 3 4 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 1 total cpu time : 8445.6 secs av.it.: 3.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.186E-08 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 2 total cpu time : 9970.0 secs av.it.: 16.5 thresh= 0.432E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.102E-09 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 3 total cpu time : 11481.9 secs av.it.: 16.2 thresh= 0.101E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.541E-11 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 4 total cpu time : 13019.7 secs av.it.: 16.6 thresh= 0.233E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.297E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 5 6 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 1 total cpu time : 13888.3 secs av.it.: 6.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-07 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 2 total cpu time : 15627.7 secs av.it.: 18.1 thresh= 0.124E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.509E-09 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 3 total cpu time : 17586.1 secs av.it.: 18.6 thresh= 0.226E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.377E-11 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 4 total cpu time : 19493.7 secs av.it.: 18.1 thresh= 0.194E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-12 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 7 8 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 1 total cpu time : 20651.9 secs av.it.: 9.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.281E-06 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 2 total cpu time : 22599.4 secs av.it.: 18.5 thresh= 0.530E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.212E-07 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 3 total cpu time : 24328.3 secs av.it.: 18.4 thresh= 0.146E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.306E-10 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 4 total cpu time : 25997.3 secs av.it.: 18.1 thresh= 0.553E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.812E-12 End of self-consistent calculation Convergence has been achieved Representation # 5 modes # 9 10 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 1 total cpu time : 27012.0 secs av.it.: 8.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.281E-06 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 2 total cpu time : 28727.8 secs av.it.: 18.4 thresh= 0.530E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-07 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 3 total cpu time : 30428.5 secs av.it.: 18.3 thresh= 0.145E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.289E-10 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 4 total cpu time : 32090.7 secs av.it.: 17.9 thresh= 0.538E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.560E-12 End of self-consistent calculation Convergence has been achieved Representation # 6 modes # 11 12 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 1 total cpu time : 32692.8 secs av.it.: 3.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.186E-08 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 2 total cpu time : 34241.8 secs av.it.: 16.5 thresh= 0.432E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.102E-09 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 3 total cpu time : 35773.8 secs av.it.: 16.2 thresh= 0.101E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.544E-11 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 4 total cpu time : 37324.6 secs av.it.: 16.6 thresh= 0.233E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.330E-13 End of self-consistent calculation Convergence has been achieved Representation # 7 mode # 13 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 1 total cpu time : 37895.5 secs av.it.: 9.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.156E-04 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 2 total cpu time : 38699.4 secs av.it.: 17.2 thresh= 0.395E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.541E-03 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 3 total cpu time : 39315.2 secs av.it.: 12.5 thresh= 0.233E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.108E-03 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 4 total cpu time : 39986.6 secs av.it.: 14.0 thresh= 0.104E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.816E-05 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 5 total cpu time : 40670.0 secs av.it.: 14.5 thresh= 0.286E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.770E-06 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 6 total cpu time : 41319.9 secs av.it.: 13.5 thresh= 0.877E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.217E-07 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 7 total cpu time : 41951.9 secs av.it.: 13.0 thresh= 0.147E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.503E-10 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 8 total cpu time : 42611.9 secs av.it.: 13.8 thresh= 0.709E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.440E-11 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 9 total cpu time : 43284.9 secs av.it.: 14.1 thresh= 0.210E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.175E-12 End of self-consistent calculation Convergence has been achieved Representation # 8 mode # 14 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 1 total cpu time : 43901.6 secs av.it.: 11.1 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.769E-02 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 2 total cpu time : 44637.8 secs av.it.: 15.2 thresh= 0.877E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.231E+01 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 3 total cpu time : 45358.0 secs av.it.: 14.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.674E-03 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 4 total cpu time : 46101.9 secs av.it.: 15.9 thresh= 0.260E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.377E-02 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 5 total cpu time : 46759.2 secs av.it.: 13.7 thresh= 0.614E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.507E-04 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 6 total cpu time : 47442.8 secs av.it.: 14.4 thresh= 0.712E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.104E-04 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 7 total cpu time : 48097.1 secs av.it.: 13.5 thresh= 0.322E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-05 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 8 total cpu time : 48732.2 secs av.it.: 13.0 thresh= 0.108E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.354E-08 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 9 total cpu time : 49450.1 secs av.it.: 15.2 thresh= 0.595E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.160E-08 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 10 total cpu time : 50092.0 secs av.it.: 13.1 thresh= 0.400E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.660E-12 End of self-consistent calculation Convergence has been achieved Representation # 9 mode # 15 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 1 total cpu time : 50534.6 secs av.it.: 6.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.808E-03 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 2 total cpu time : 51261.4 secs av.it.: 14.9 thresh= 0.284E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.251E+00 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 3 total cpu time : 51888.3 secs av.it.: 12.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.364E-04 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 4 total cpu time : 52668.6 secs av.it.: 16.6 thresh= 0.603E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.368E-03 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 5 total cpu time : 53331.8 secs av.it.: 13.8 thresh= 0.192E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.341E-06 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 6 total cpu time : 54058.8 secs av.it.: 15.4 thresh= 0.584E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.136E-06 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 7 total cpu time : 54745.9 secs av.it.: 14.4 thresh= 0.369E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.102E-06 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 8 total cpu time : 55380.7 secs av.it.: 12.9 thresh= 0.319E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.395E-10 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 9 total cpu time : 56072.7 secs av.it.: 14.5 thresh= 0.628E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.480E-11 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 10 total cpu time : 56754.7 secs av.it.: 14.4 thresh= 0.219E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-11 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 11 total cpu time : 57406.1 secs av.it.: 13.5 thresh= 0.101E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-13 End of self-consistent calculation Convergence has been achieved Representation # 10 mode # 16 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 1 total cpu time : 57884.8 secs av.it.: 7.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.548E-04 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 2 total cpu time : 58670.4 secs av.it.: 16.7 thresh= 0.740E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.692E-02 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 3 total cpu time : 59254.3 secs av.it.: 11.6 thresh= 0.832E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.564E-06 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 4 total cpu time : 59968.4 secs av.it.: 15.0 thresh= 0.751E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.110E-06 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 5 total cpu time : 60695.6 secs av.it.: 15.5 thresh= 0.332E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.948E-07 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 6 total cpu time : 61342.3 secs av.it.: 13.4 thresh= 0.308E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.663E-09 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 7 total cpu time : 62018.8 secs av.it.: 14.3 thresh= 0.257E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-11 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 8 total cpu time : 62749.3 secs av.it.: 15.5 thresh= 0.124E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.168E-12 End of self-consistent calculation Convergence has been achieved Representation # 11 mode # 17 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 1 total cpu time : 63349.5 secs av.it.: 10.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.413E-01 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 2 total cpu time : 64154.5 secs av.it.: 16.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.771E+02 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 3 total cpu time : 64955.4 secs av.it.: 16.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.168E-02 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 4 total cpu time : 65640.1 secs av.it.: 14.2 thresh= 0.410E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.268E-02 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 5 total cpu time : 66293.6 secs av.it.: 13.3 thresh= 0.518E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.719E-03 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 6 total cpu time : 66848.5 secs av.it.: 11.0 thresh= 0.268E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-03 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 7 total cpu time : 67395.6 secs av.it.: 11.0 thresh= 0.105E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.135E-05 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 8 total cpu time : 67969.2 secs av.it.: 11.8 thresh= 0.116E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.793E-08 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 9 total cpu time : 68606.4 secs av.it.: 13.3 thresh= 0.891E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.872E-09 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 10 total cpu time : 69182.7 secs av.it.: 11.7 thresh= 0.295E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.427E-10 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 11 total cpu time : 69747.9 secs av.it.: 11.4 thresh= 0.654E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.306E-11 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 12 total cpu time : 70314.4 secs av.it.: 11.4 thresh= 0.175E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.161E-13 End of self-consistent calculation Convergence has been achieved Representation # 12 mode # 18 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 1 total cpu time : 70810.8 secs av.it.: 8.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.289E-03 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 2 total cpu time : 71558.6 secs av.it.: 15.6 thresh= 0.170E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.808E-01 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 3 total cpu time : 72148.4 secs av.it.: 11.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.247E-03 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 4 total cpu time : 72831.0 secs av.it.: 14.2 thresh= 0.157E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.424E-04 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 5 total cpu time : 73497.1 secs av.it.: 13.9 thresh= 0.651E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.558E-06 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 6 total cpu time : 74176.1 secs av.it.: 14.0 thresh= 0.747E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.189E-06 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 7 total cpu time : 74811.2 secs av.it.: 13.1 thresh= 0.435E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.375E-08 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 8 total cpu time : 75512.7 secs av.it.: 14.8 thresh= 0.612E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.763E-10 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 9 total cpu time : 76217.3 secs av.it.: 14.9 thresh= 0.874E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.182E-10 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 10 total cpu time : 76863.7 secs av.it.: 13.3 thresh= 0.427E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.409E-12 End of self-consistent calculation Convergence has been achieved Representation # 13 mode # 19 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 1 total cpu time : 77447.0 secs av.it.: 10.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.502E-03 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 2 total cpu time : 78234.7 secs av.it.: 16.6 thresh= 0.224E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.574E-01 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 3 total cpu time : 78893.5 secs av.it.: 13.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.119E-03 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 4 total cpu time : 79602.9 secs av.it.: 14.9 thresh= 0.109E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.344E-04 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 5 total cpu time : 80280.1 secs av.it.: 14.2 thresh= 0.587E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-06 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 6 total cpu time : 80997.2 secs av.it.: 15.3 thresh= 0.385E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.186E-07 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 7 total cpu time : 81661.3 secs av.it.: 13.8 thresh= 0.136E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.115E-08 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 8 total cpu time : 82298.3 secs av.it.: 13.2 thresh= 0.339E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.177E-11 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 9 total cpu time : 83048.1 secs av.it.: 16.1 thresh= 0.133E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.977E-12 End of self-consistent calculation Convergence has been achieved Representation # 14 mode # 20 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ryd) = 0.1383 0.0000 iter # 1 total cpu time : 83542.7 secs av.it.: 8.1 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.504E-04 Pert. # 1: Fermi energy shift (Ryd) = -1.0732 0.0000 iter # 2 total cpu time : 84337.1 secs av.it.: 16.9 thresh= 0.710E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.286E-02 Pert. # 1: Fermi energy shift (Ryd) = -0.0579 0.0000 iter # 3 total cpu time : 84958.5 secs av.it.: 12.6 thresh= 0.535E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.402E-06 Pert. # 1: Fermi energy shift (Ryd) = 0.0736 0.0000 iter # 4 total cpu time : 85755.3 secs av.it.: 16.8 thresh= 0.634E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.145E-05 Pert. # 1: Fermi energy shift (Ryd) = -0.0308 0.0000 iter # 5 total cpu time : 86480.5 secs av.it.: 14.7 thresh= 0.121E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.964E-07 Pert. # 1: Fermi energy shift (Ryd) = -0.0112 0.0000 iter # 6 total cpu time : 87305.0 secs av.it.: 14.0 thresh= 0.311E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.292E-09 Pert. # 1: Fermi energy shift (Ryd) = -0.0141 0.0000 iter # 7 total cpu time : 88252.6 secs av.it.: 16.5 thresh= 0.171E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.178E-10 Pert. # 1: Fermi energy shift (Ryd) = -0.0140 0.0000 iter # 8 total cpu time : 88979.1 secs av.it.: 15.1 thresh= 0.422E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.366E-13 End of self-consistent calculation Convergence has been achieved Representation # 15 mode # 21 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 1 total cpu time : 89495.9 secs av.it.: 8.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.749E-02 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 2 total cpu time : 90402.9 secs av.it.: 15.4 thresh= 0.866E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.140E+02 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 3 total cpu time : 91260.9 secs av.it.: 15.1 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.210E-03 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 4 total cpu time : 91796.0 secs av.it.: 10.3 thresh= 0.145E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.100E-03 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 5 total cpu time : 92525.2 secs av.it.: 10.5 thresh= 0.100E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.183E-06 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 6 total cpu time : 93440.3 secs av.it.: 13.8 thresh= 0.428E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-05 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 7 total cpu time : 94055.1 secs av.it.: 11.0 thresh= 0.122E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.735E-07 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 8 total cpu time : 94771.7 secs av.it.: 10.5 thresh= 0.271E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.268E-08 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 9 total cpu time : 95404.9 secs av.it.: 10.6 thresh= 0.518E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.210E-12 End of self-consistent calculation Convergence has been achieved Representation # 16 mode # 22 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 1 total cpu time : 96242.9 secs av.it.: 11.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.292E-01 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 2 total cpu time : 97180.0 secs av.it.: 16.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.531E+02 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 3 total cpu time : 97952.7 secs av.it.: 16.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.149E-01 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 4 total cpu time : 98744.3 secs av.it.: 13.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.797E-01 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 5 total cpu time : 99483.7 secs av.it.: 13.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.173E-03 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 6 total cpu time : ******* secs av.it.: 12.1 thresh= 0.132E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.345E-03 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 7 total cpu time : ******* secs av.it.: 10.6 thresh= 0.186E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.397E-05 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 8 total cpu time : ******* secs av.it.: 11.5 thresh= 0.199E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.217E-06 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 9 total cpu time : ******* secs av.it.: 11.6 thresh= 0.466E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.152E-07 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 10 total cpu time : ******* secs av.it.: 11.1 thresh= 0.123E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.169E-09 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 11 total cpu time : ******* secs av.it.: 11.3 thresh= 0.130E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.129E-11 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 12 total cpu time : ******* secs av.it.: 13.6 thresh= 0.114E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.127E-13 End of self-consistent calculation Convergence has been achieved Representation # 17 mode # 23 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ryd) = 0.2231 0.0000 iter # 1 total cpu time : ******* secs av.it.: 11.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.497E-03 Pert. # 1: Fermi energy shift (Ryd) = -2.0447 0.0000 iter # 2 total cpu time : ******* secs av.it.: 16.8 thresh= 0.223E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.237E-01 Pert. # 1: Fermi energy shift (Ryd) = 0.5136 0.0000 iter # 3 total cpu time : ******* secs av.it.: 13.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.790E-04 Pert. # 1: Fermi energy shift (Ryd) = -0.1831 0.0000 iter # 4 total cpu time : ******* secs av.it.: 14.9 thresh= 0.889E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.672E-05 Pert. # 1: Fermi energy shift (Ryd) = 0.0676 0.0000 iter # 5 total cpu time : ******* secs av.it.: 14.8 thresh= 0.259E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.673E-07 Pert. # 1: Fermi energy shift (Ryd) = 0.0025 0.0000 iter # 6 total cpu time : ******* secs av.it.: 16.6 thresh= 0.259E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.736E-08 Pert. # 1: Fermi energy shift (Ryd) = 0.0170 0.0000 iter # 7 total cpu time : ******* secs av.it.: 16.3 thresh= 0.858E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.164E-10 Pert. # 1: Fermi energy shift (Ryd) = 0.0170 0.0000 iter # 8 total cpu time : ******* secs av.it.: 15.6 thresh= 0.405E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.714E-11 Pert. # 1: Fermi energy shift (Ryd) = 0.0169 0.0000 iter # 9 total cpu time : ******* secs av.it.: 14.2 thresh= 0.267E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-11 Pert. # 1: Fermi energy shift (Ryd) = 0.0170 0.0000 iter # 10 total cpu time : ******* secs av.it.: 14.6 thresh= 0.122E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.760E-13 End of self-consistent calculation Convergence has been achieved Representation # 18 mode # 24 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 1 total cpu time : ******* secs av.it.: 7.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.592E-04 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 2 total cpu time : ******* secs av.it.: 16.6 thresh= 0.769E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.742E-02 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 3 total cpu time : ******* secs av.it.: 11.6 thresh= 0.861E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-05 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 4 total cpu time : ******* secs av.it.: 15.0 thresh= 0.109E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.155E-06 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 5 total cpu time : ******* secs av.it.: 15.7 thresh= 0.394E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.295E-06 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 6 total cpu time : ******* secs av.it.: 13.4 thresh= 0.543E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.796E-10 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 7 total cpu time : ******* secs av.it.: 14.5 thresh= 0.892E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.821E-12 End of self-consistent calculation Convergence has been achieved Representation # 19 modes # 25 26 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 1 total cpu time : ******* secs av.it.: 8.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.282E-06 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 2 total cpu time : ******* secs av.it.: 17.6 thresh= 0.531E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.216E-07 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 3 total cpu time : ******* secs av.it.: 17.7 thresh= 0.147E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.282E-10 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 4 total cpu time : ******* secs av.it.: 17.8 thresh= 0.531E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.591E-12 End of self-consistent calculation Convergence has been achieved Representation # 20 modes # 27 28 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 1 total cpu time : ******* secs av.it.: 8.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.279E-06 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 2 total cpu time : ******* secs av.it.: 18.5 thresh= 0.528E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.204E-07 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 3 total cpu time : ******* secs av.it.: 18.4 thresh= 0.143E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.312E-10 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 4 total cpu time : ******* secs av.it.: 18.0 thresh= 0.558E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.928E-12 End of self-consistent calculation Convergence has been achieved Representation # 21 modes # 29 30 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 1 total cpu time : ******* secs av.it.: 6.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.168E-07 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 2 total cpu time : ******* secs av.it.: 18.1 thresh= 0.130E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.534E-09 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 3 total cpu time : ******* secs av.it.: 18.5 thresh= 0.231E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.291E-11 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 4 total cpu time : ******* secs av.it.: 18.3 thresh= 0.170E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.160E-12 End of self-consistent calculation Convergence has been achieved Representation # 22 modes # 31 32 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 1 total cpu time : ******* secs av.it.: 6.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-07 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 2 total cpu time : ******* secs av.it.: 18.1 thresh= 0.124E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.518E-09 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 3 total cpu time : ******* secs av.it.: 18.6 thresh= 0.228E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.376E-11 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 4 total cpu time : ******* secs av.it.: 18.1 thresh= 0.194E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.155E-12 End of self-consistent calculation Convergence has been achieved Representation # 23 modes # 33 34 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 1 total cpu time : ******* secs av.it.: 6.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.167E-07 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 2 total cpu time : ******* secs av.it.: 18.1 thresh= 0.129E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.525E-09 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 3 total cpu time : ******* secs av.it.: 18.5 thresh= 0.229E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.291E-11 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 4 total cpu time : ******* secs av.it.: 18.3 thresh= 0.171E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.158E-12 End of self-consistent calculation Convergence has been achieved Representation # 24 modes # 35 36 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 1 total cpu time : ******* secs av.it.: 8.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.278E-06 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 2 total cpu time : ******* secs av.it.: 18.4 thresh= 0.527E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.203E-07 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 3 total cpu time : ******* secs av.it.: 18.3 thresh= 0.142E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.293E-10 Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000 Pert. # 2: Fermi energy shift (Ryd) = 0.0000 0.0000 iter # 4 total cpu time : ******* secs av.it.: 18.0 thresh= 0.541E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.651E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = -4.995406 [THz] = -166.629919 [cm-1] omega( 2) = -4.995406 [THz] = -166.629919 [cm-1] omega( 3) = -4.474172 [THz] = -149.243320 [cm-1] omega( 4) = -4.474172 [THz] = -149.243320 [cm-1] omega( 5) = -2.511886 [THz] = -83.788069 [cm-1] omega( 6) = -2.511886 [THz] = -83.788069 [cm-1] omega( 7) = 0.734339 [THz] = 24.495069 [cm-1] omega( 8) = 1.858145 [THz] = 61.981460 [cm-1] omega( 9) = 1.858145 [THz] = 61.981460 [cm-1] omega(10) = 3.986005 [THz] = 132.959695 [cm-1] omega(11) = 5.267351 [THz] = 175.701074 [cm-1] omega(12) = 5.267351 [THz] = 175.701074 [cm-1] omega(13) = 5.946418 [THz] = 198.352467 [cm-1] omega(14) = 6.087275 [THz] = 203.050981 [cm-1] omega(15) = 6.087275 [THz] = 203.050981 [cm-1] omega(16) = 7.088841 [THz] = 236.459859 [cm-1] omega(17) = 7.088841 [THz] = 236.459859 [cm-1] omega(18) = 7.384567 [THz] = 246.324286 [cm-1] omega(19) = 7.384567 [THz] = 246.324286 [cm-1] omega(20) = 8.274938 [THz] = 276.024046 [cm-1] omega(21) = 9.799481 [THz] = 326.877663 [cm-1] omega(22) = 11.108915 [THz] = 370.555975 [cm-1] omega(23) = 12.090559 [THz] = 403.300307 [cm-1] omega(24) = 12.756151 [THz] = 425.502222 [cm-1] omega(25) = 17.077977 [THz] = 569.663791 [cm-1] omega(26) = 17.188976 [THz] = 573.366331 [cm-1] omega(27) = 18.794222 [THz] = 626.911921 [cm-1] omega(28) = 18.794222 [THz] = 626.911921 [cm-1] omega(29) = 18.834591 [THz] = 628.258511 [cm-1] omega(30) = 18.834591 [THz] = 628.258511 [cm-1] omega(31) = 18.842361 [THz] = 628.517698 [cm-1] omega(32) = 18.842361 [THz] = 628.517698 [cm-1] omega(33) = 18.861994 [THz] = 629.172563 [cm-1] omega(34) = 18.861994 [THz] = 629.172563 [cm-1] omega(35) = 20.328686 [THz] = 678.096491 [cm-1] omega(36) = 20.337816 [THz] = 678.401025 [cm-1] ************************************************************************** PHONON : 43h12m CPU time INITIALIZATION: phq_setup : 0.32s CPU phq_init : 1938.89s CPU phq_init : 1938.89s CPU init_vloc : 1.62s CPU ( 2 calls, 0.810 s avg) init_us_1 : 2.34s CPU newd : 12.87s CPU dvanqq : 686.84s CPU drho : 1211.17s CPU DYNAMICAL MATRIX: dynmat0 : 15.69s CPU phqscf :153577.32s CPU dynmatrix : 0.07s CPU phqscf :153577.32s CPU solve_linter :153246.38s CPU ( 24 calls,6385.266 s avg) drhodv : 330.57s CPU ( 24 calls, 13.774 s avg) dynmat0 : 15.69s CPU dynmat_us : 11.79s CPU d2ionq : 3.90s CPU dynmat_us : 11.79s CPU addusdynmat : 0.01s CPU phqscf :153577.32s CPU solve_linter :153246.38s CPU ( 24 calls,6385.266 s avg) solve_linter :153246.38s CPU ( 24 calls,6385.266 s avg) dvqpsi_us : 1823.08s CPU ( 360 calls, 5.064 s avg) ortho : 4043.94s CPU ( 2110 calls, 1.917 s avg) cgsolve :127331.11s CPU ( 2110 calls, 60.346 s avg) incdrhoscf : 7462.94s CPU ( 2110 calls, 3.537 s avg) addusddens : 2177.81s CPU ( 187 calls, 11.646 s avg) vpsifft : 5546.36s CPU ( 1750 calls, 3.169 s avg) dv_of_drho : 60.78s CPU ( 211 calls, 0.288 s avg) mix_pot : 44.33s CPU ( 163 calls, 0.272 s avg) ef_shift : 58.67s CPU ( 187 calls, 0.314 s avg) localdos : 977.86s CPU ( 24 calls, 40.744 s avg) psymdvscf : 173.93s CPU ( 163 calls, 1.067 s avg) newdq : 1919.90s CPU ( 163 calls, 11.779 s avg) adddvscf : 1342.19s CPU ( 1750 calls, 0.767 s avg) drhodvus : 16.51s CPU ( 24 calls, 0.688 s avg) dvqpsi_us : 1823.08s CPU ( 360 calls, 5.064 s avg) dvqpsi_us_on : 384.47s CPU ( 360 calls, 1.068 s avg) cgsolve :127331.11s CPU ( 2110 calls, 60.346 s avg) ch_psi :125254.38s CPU ( 61314 calls, 2.043 s avg) ch_psi :125254.38s CPU ( 61314 calls, 2.043 s avg) h_psiq :111764.93s CPU ( 61314 calls, 1.823 s avg) last : 13531.00s CPU ( 61314 calls, 0.221 s avg) h_psiq :111764.93s CPU ( 61314 calls, 1.823 s avg) firstfft : 48912.32s CPU ( 1393950 calls, 0.035 s avg) secondfft : 42864.45s CPU ( 1393950 calls, 0.031 s avg) add_vuspsi : 4565.48s CPU ( 61314 calls, 0.074 s avg) incdrhoscf : 7462.94s CPU ( 2110 calls, 3.537 s avg) addusdbec : 341.33s CPU ( 2470 calls, 0.138 s avg) drhodvus : 16.51s CPU ( 24 calls, 0.688 s avg) General routines ccalbec : 10029.94s CPU ( 225837 calls, 0.044 s avg) cft3 : 171.17s CPU ( 2024 calls, 0.085 s avg) cft3s : 95037.26s CPU ( 3222191 calls, 0.029 s avg) cinterpolate : 77.52s CPU ( 482 calls, 0.161 s avg) davcio : 222.66s CPU ( 11465 calls, 0.019 s avg) write_rec : 7.83s CPU ( 163 calls, 0.048 s avg) Parallel routines poolreduce : 204.46s CPU ( 612 calls, 0.334 s avg) > > Message: 1 > Date: Sat, 15 Jan 2005 02:48:50 -0500 > From: Nicola Marzari > Organization: Massachusetts Institute of Technology > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] convergence of phonon > Reply-To: pw_forum at pwscf.org > > > > Dear Eduardo, > > in this order, I would consider > > 1) wfc cutoff. For a reasonable ultrasoft psp should be between > 25 and 30 Ry, and unlikely to be more than 40 Ry. > > 2) dual (i.e. ecutrho). 6 to 12 times the wfc cutoff. > > 3) k-points - you might want to use m-p meshes containing gamma, > since the phonon q-mesh will also need to contain gamma (last > I checked, the q-to-r and r-to-q interpolators require that > you have gamma in your q mesh). Usually shifted k-point meshes > are slightly better for convergence, and I would use those if > only a total energy and force calculation was needed. > > 4) degauss. I tend to use ~0.5eV for the cold smearing (note that > in the code degauss is given in Ry). Something slightly larger > (up to 0.7eV) can be used for certain systems (the larger the > smearing, the fewer the k-points needed to achieve convergence). > Occasionally you might need to go down to ~0.3eV. It's system > dependent (how complex the fermi energy surface is, how parabolic > the dos is...). Note that this smearings are good for integrated > quantities (like the forces); if you needed to study a propery dependent > only on the fermi surface, you would need to be more carefull. > > 5) convergence in scf cycle. As accurately ocnverged as the code > would go.... > > 6) convergence in the nscf/phonon. You might want to try a few tests here. > > In addition, you need to make sure that all your atomic positions > are accuarately relaxed. Volume is often the theoretical volume, > but there are cases in which it might be wise to use the > experimental parameters (e.g. the c/a in graphite - we have > a recent preprint on arxiv/cond-mat on the matter). > > At the end, you want a convergence in the frequencies with not more > than 1% error due to all the parameters above, so you can roughly > estimate (from sqrt(k/m), where k is the force constant, and > you know the experimental frequencies) the error on the forces that > you can tolerate. > > Anyone on the list with additional suggestions is welcome to add them... > > All the best, > > nicola > From proffess at yandex.ru Thu Jan 20 10:47:53 2005 From: proffess at yandex.ru (Sergey Lisenkov) Date: Thu, 20 Jan 2005 12:47:53 +0300 (MSK) Subject: [Pw_forum] local disks, code 'freezez' again... Message-ID: <41EF7E49.0000E0.04304@tide.yandex.ru> Dear Paolo, I updated the PWscf code up to 2.1.2 and checked, is it possible to use local disks during calculations. But the code is frozen again after second step... Regards, Sergey From eyvaz_isaev at yahoo.com Thu Jan 20 11:01:27 2005 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Thu, 20 Jan 2005 02:01:27 -0800 (PST) Subject: [Pw_forum] pressure from pw calculation-further more In-Reply-To: <20050120014140.82655.qmail@web51003.mail.yahoo.com> Message-ID: <20050120100127.65796.qmail@web60307.mail.yahoo.com> Hi, Actually I did a lot of calculations for TiN which hopefully will be published soon. Your errors comes mainly due to a wrong atomic position in section ATOMIC_POSITIONS. This section should look like Ti 0.00 0.00 0.00 N 0.50 0.50 0.50 because TiN is NaCl type structure. Besides ecut you used is low. Bests, Eyvaz. --- "W. YU" wrote: > Thanks to Stefano de Gironcoli, Paolo Giannozzi and > Katalin Gaal-Nagy for your kind replies. > > Dear Paolo, the following is my input file for your > reference. > > Best wishes, > > W. YU > ==================================================== > #!/bin/sh > #################################################### > # include the needed environment variables > . ./environment_variables > > > for ecut in 16 ; do > > rm -f tin.scf.out > > for alat in 7.4 7.5 7.6 7.7 7.8 7.9 8.0 8.1 8.2 8.3 > 8.4 8.5 ; do > > # self-consistent calculation > cat > tin.scf.in << EOF > &control > prefix='tin', > pseudo_dir = '$PSEUDO_DIR/', > outdir='$TMP_DIR/', > tstress=.true. > / > &system > ibrav= 2, celldm(1) =$alat, nat= 2, ntyp= 2, > ecutwfc = $ecut, occupations='smearing', > degauss=0.02, smearing='gauss' > / > &electrons > conv_thr=1.0d-8 > mixing_beta=0.7 > / > ATOMIC_SPECIES > Ti 47.867 Ti.vdb.UPF > N 14.00674 N.pz-rrkjus.UPF > ATOMIC_POSITIONS > Ti 0.00 0.00 0.00 > N 0.50 0.00 0.00 > K_POINTS automatic > 10 10 10 1 1 1 > EOF > > $PW_ROOT/bin/pw.x < tin.scf.in >> tin.scf.out > > done > > grep -e 'lattice parameter' -e ! tin.scf.out | \ > awk '/lattice/{alat=$(NF-1)}/!/{print alat, > $(NF-1)}' > tin.eos.$ecut > > $PW_ROOT/bin/ev.x > /dev/null << EOF > fcc > 4 > tin.eos.$ecut > tin.eos_fit.$ecut > > EOF > > done > > > > > > __________________________________ > Do you Yahoo!? > The all-new My Yahoo! - What will yours do? > http://my.yahoo.com > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________ Do you Yahoo!? Yahoo! Mail - now with 250MB free storage. Learn more. http://info.mail.yahoo.com/mail_250 From degironc at sissa.it Thu Jan 20 12:43:33 2005 From: degironc at sissa.it (Stefano de Gironcoli) Date: Thu, 20 Jan 2005 12:43:33 +0100 Subject: [Pw_forum] Re: convergence of phonon References: <20050116063716.24739.90904.Mailman@democritos.sissa.it> Message-ID: <41EF9965.7080208@sissa.it> There can be many reasons for appearance of negative (actually immaginary) frequencies in a stable system (insufficient convergence, poor k-point sampling, bad pseudopotentials, bug in the code...). But it is also possible that the calculation is telling you something about your system. Your forces are zero, most of them for symmetry reasons (judging from the fact that they are exacly zero!!!). It is possible that your system is not in stable equilibrium but in a saddle point (that can be physically relevant or due to poor k-point sampling, insufficient cut-off, bad xc-functional, bad pseudopotential, ...) Your negative fequencies are two-fold degenerate that means for sure that they do not belong to the totally symmetric irreducible representation of your crystal symmtry (the one that is preserved during relaxation). Try breaking the symmetry of your system moving the atoms along one ove the unstable eigenvectors or just add some random displacements to your coordinates and relax again . Does the system go back to the original position ? if this happens there is a problem in the phonon calculation. Or the system goes somewhere else ? If this happens your original positions actually correspond to a saddle point and the phonon code spotted it. I'm suspicious about your degauss, it looks very small to me. I would rather use a larger degauss and m-p or m-v smearing Make a plot of your DOS broadening it with FD with degauss=0.002 If your sampling is sufficiently dense the DOS will be smooth, otherwise it will wildy oscillate. best regards, Stefano de Gironcoli Eduardo Ariel Menendez P wrote: >Hello phonon community, >Thanks to nicola marzari for his advice on the parameters for phonon >calculation. >However, I have tested the convergence of the phonon >frequencies against the wavefunction cutoff, and I do not find convegence. >I am surprised that I obtain very large negative frequencies like > omega( 1) = -4.995406 [THz] = -166.629919 [cm-1] > omega( 2) = -4.995406 [THz] = -166.629919 [cm-1] > omega( 3) = -4.474172 [THz] = -149.243320 [cm-1] > omega( 4) = -4.474172 [THz] = -149.243320 [cm-1] > omega( 5) = -2.511886 [THz] = -83.788069 [cm-1] > omega( 6) = -2.511886 [THz] = -83.788069 [cm-1] > omega( 7) = 0.734339 [THz] = 24.495069 [cm-1] > omega( 8) = 1.858145 [THz] = 61.981460 [cm-1] > etc, up to omega(36) > > From giannozz at nest.sns.it Thu Jan 20 14:01:45 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Thu, 20 Jan 2005 14:01:45 +0100 Subject: [Pw_forum] pressure from pw calculation-further more In-Reply-To: <20050120014140.82655.qmail@web51003.mail.yahoo.com> References: <20050120014140.82655.qmail@web51003.mail.yahoo.com> Message-ID: <200501201401.45472.giannozz@nest.sns.it> On Thursday 20 January 2005 02:41, W. YU wrote: > for ecut in 16 ; do this is way too low to obtain a decent value of the pressure. With 20 and 24 Ry (second and third column respectively) you get something more sensible: 7.3 217.12 961.66 7.5 -300.08 448.44 7.7 -638.97 84.99 7.9 -877.89 -169.95 8.1 -1013.72 -343.91 By the way: the file produced by "ev.x" contains in the fourth column the pressure (in Kbar) deduced from the fitted equation of state (I just realized that it is not written anywhere) Paolo From giannozz at nest.sns.it Thu Jan 20 17:38:11 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Thu, 20 Jan 2005 17:38:11 +0100 Subject: [Pw_forum] local disks, code 'freezez' again... In-Reply-To: <41EF7E49.0000E0.04304@tide.yandex.ru> References: <41EF7E49.0000E0.04304@tide.yandex.ru> Message-ID: <200501201738.11980.giannozz@nest.sns.it> On Thursday 20 January 2005 10:47, Sergey Lisenkov wrote: > I updated the PWscf code up to 2.1.2 and checked, is it possible > to use local disks during calculations. But the code is frozen again > after second step... oops...nice bug. Try to replace PW/update_pot.f90 with the attached one. Paolo -------------- next part -------------- A non-text attachment was scrubbed... Name: update_pot.f90 Type: text/x-csrc Size: 18142 bytes Desc: not available Url : /pipermail/attachments/20050120/81ce8bcf/attachment.c From proffess at yandex.ru Thu Jan 20 17:46:26 2005 From: proffess at yandex.ru (Sergey Lisenkov) Date: Thu, 20 Jan 2005 19:46:26 +0300 (MSK) Subject: [Pw_forum] local disks, code 'freezes' again... In-Reply-To: <200501201738.11980.giannozz@nest.sns.it> References: <41EF7E49.0000E0.04304@tide.yandex.ru> <200501201738.11980.giannozz@nest.sns.it> Message-ID: <41EFE062.0000CC.00854@tide.yandex.ru> Dear Paolo, > >oops...nice bug. Try to replace PW/update_pot.f90 with the attached one. Thank you very much for your help. Now, the code works perfectly with using local disks. Best wishes, Sergey From jakubas at ifpan.edu.pl Thu Jan 20 22:47:56 2005 From: jakubas at ifpan.edu.pl (Pawel Jakubas) Date: Thu, 20 Jan 2005 22:47:56 +0100 Subject: [Pw_forum] Error 9 and 4001 Message-ID: <000e01c4ff39$b3d620b0$352c5194@jakubas> Dear everyone, I am a newbie on PWscf and I came across the following problem: During execution I received the message: Program PWSCF v.2.1 starts ... Today is 20Jan2005 at 21:25:48 Ultrasoft (Vanderbilt) Pseudopotentials Current dimensions of program pwscf are: ntypx =10 npk =40000 lmax = 3 nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %% from read_namelists : error # 9 reading namelist control %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %% stopping ... Program PWSCF v.2.1 starts ... Today is 20Jan2005 at 21:25:48 Ultrasoft (Vanderbilt) Pseudopotentials Current dimensions of program pwscf are: ntypx =10 npk =40000 lmax = 3 nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %% from read_namelists : error # 4001 reading namelist control %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %% stopping ... What do those errors mean? Which elements in the namelist control do those errors indicate? Thank You very much in advance, Regards, Pawe? Jakubas From proffess at yandex.ru Fri Jan 21 09:33:13 2005 From: proffess at yandex.ru (Sergey Lisenkov) Date: Fri, 21 Jan 2005 11:33:13 +0300 (MSK) Subject: [Pw_forum] Error 9 and 4001 In-Reply-To: <000e01c4ff39$b3d620b0$352c5194@jakubas> References: <000e01c4ff39$b3d620b0$352c5194@jakubas> Message-ID: <41F0BE49.000043.25677@camay.yandex.ru> >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >%% > from read_namelists : error # 9 > reading namelist control > >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >%% > > stopping ... >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >%% > from read_namelists : error # 4001 > reading namelist control > >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >%% > >What do those errors mean? >Which elements in the namelist control do those errors indicate? > That's mean you skip or your input variables' in control' section are set incorrect. Please, check carefully your input parameters in 'control' section. Sergey From giannozz at nest.sns.it Fri Jan 21 13:02:47 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Fri, 21 Jan 2005 13:02:47 +0100 (CET) Subject: [Pw_forum] Error 9 and 4001 In-Reply-To: <000e01c4ff39$b3d620b0$352c5194@jakubas> References: <000e01c4ff39$b3d620b0$352c5194@jakubas> Message-ID: On Thu, 20 Jan 2005, Pawel Jakubas wrote: > from read_namelists : error # 9 > reading namelist control > [...] > from read_namelists : error # 4001 > reading namelist control > > What do those errors mean? the numbers are error code returned by calls to system libraries. Basically they mean nothing to the user. In some cases, the numbers may actually mean something, but you have to go into the code and see what they mean. The error itself means exactly what it means: there is an error in namelist control. The manual contains a short discussion on this specific error. > Which elements in the namelist control do those errors indicate? you should ask this to people writing compilers and system libraries... Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From emenendez at macul.ciencias.uchile.cl Sun Jan 23 04:44:25 2005 From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P) Date: Sun, 23 Jan 2005 00:44:25 -0300 (CLST) Subject: [Pw_forum] (really silly) questions about DOS calculations Message-ID: Hello, I want to calculate a density of states of a metal. Following example 08, after de SCF calculation I do a nscf calculation, with the option occupations = 'tetrahedra' , and afterward I ran dos.x. THis is OK and the DOS looks nice. However, is it the only possibility to calculate the DOS? I had tried first using occupations = 'smearing' , degauss = 0.02 , smearing = 'fermi-dirac' in the nscf calculation, but running dos.x afterward gives out of magnitude values for the DOS,like 1.0E+193, i.e. infinity. Reading the source dos.f90 and the Doc file INPUT_PW let me somewhat confused. Up today, I had thought that the tetrahedrom method was only for DOS calulation, and that Fermi-Dirac smearing was the physically correct way to do SCF calculations in metals, and also for the DOS. However, in INPUT_PW one can read 'tetrahedra' : for metals and DOS calculation My doubts in brief: 1) Can one use occupations='tetrahedra' for SCF calculation in metals? 2) Can one use occupations='smearing'+degauss+smearing='fermi-dirac' for a DOS calculation? If yes, has someone met the '1.0E+193' problem? Thanks Eduardo A. Menendez Proupin Department of Physics Faculty of Science University of Chile Las Palmeras 3425 ?u?oa, Santiago Chile Phone: 56+2+678 74 11 http://fisica.ciencias.uchile.cl/~emenendez/ From uncpark at hotmail.com Tue Jan 25 04:09:04 2005 From: uncpark at hotmail.com (uncpark) Date: Mon, 24 Jan 2005 22:09:04 -0500 Subject: [Pw_forum] compilation error Message-ID: Dear pwscf user, I just have problems with my SGI compiler, Any help? Thanks, H. Park ---------------------------------------------------------------------------- ------- FORALL( image = N_in:N_fin, ( .NOT. frozen(image) ) ) ^ f90-197 f90: ERROR COMPUTE_SCF, File = compute_scf.f90, Line = 88, Column = 34 Unexpected syntax: "index-name or mask expression" was expected but found "(". END FORALL ^ f90-289 f90: ERROR COMPUTE_SCF, File = compute_scf.f90, Line = 93, Column = 6 This END FORALL statement has no matching FORALL statement. f90: SGI MIPSpro Fortran 90 Version 7.42 (f14) Mon Jan 24, 2005 21:54:45 f90: 488 source lines f90: 2 Error(s), 0 Warning(s), 0 Other message(s), 0 ANSI(s) cf90: "explain cf90-message number" gives more information about each message *** Error code 2 (bu21) *** Error code 1 (bu21) ---------------------------------------------------------------------------- ------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20050124/93807bc3/attachment.htm From uncpark at hotmail.com Tue Jan 25 04:45:52 2005 From: uncpark at hotmail.com (uncpark) Date: Mon, 24 Jan 2005 22:45:52 -0500 Subject: [Pw_forum] compilation error Message-ID: Dear users, This is my first time using pwscf and I am having trouble with SGI compiler. I'll really appreciate any help. ---------------------------------------------------------------------------- FORALL( image = N_in:N_fin, ( .NOT. frozen(image) ) ) ^ f90-197 f90: ERROR COMPUTE_SCF, File = compute_scf.f90, Line = 88, Column = 34 Unexpected syntax: "index-name or mask expression" was expected but found "(". END FORALL ^ f90-289 f90: ERROR COMPUTE_SCF, File = compute_scf.f90, Line = 93, Column = 6 This END FORALL statement has no matching FORALL statement. f90: SGI MIPSpro Fortran 90 Version 7.42 (f14) Mon Jan 24, 2005 22:42:05 f90: 488 source lines f90: 2 Error(s), 0 Warning(s), 0 Other message(s), 0 ANSI(s) cf90: "explain cf90-message number" gives more information about each message *** Error code 2 (bu21) *** Error code 1 (bu21) ---------------------------------------------------------------------------- ---------------- Thanks, H. Park From likedew at phys.ksu.edu Tue Jan 25 06:46:56 2005 From: likedew at phys.ksu.edu (Hong, SamPyo) Date: Mon, 24 Jan 2005 23:46:56 -0600 Subject: [Pw_forum] Weird error ? Message-ID: Hello, dear PWSCF users, I have a strange problem looking more than weird... As you see below, it seems that I compiled successfully the latest version of PWSCF because I didn't have any error. However, as I run the executable, I get the message below: >tund:~/pwscf.2.1.2bin/pw.x >bin/pw.x: Command not found. Without doubt, there exist pw.x in the directory. For example, >tund:~/pwscf.2.1.2ls -l PW/pw.x >-rwxr-xr-x 1 sampyo mkw 6618408 Jan 24 23:34 PW/pw.x* How could this happen? Take my best regards, Sampyo From sbraccia at sissa.it Thu Jan 27 15:24:14 2005 From: sbraccia at sissa.it (sbraccia carlo) Date: Thu, 27 Jan 2005 15:24:14 +0100 Subject: [Pw_forum] compilation error In-Reply-To: References: Message-ID: <41F8F98E.3040204@sissa.it> Dear H. Park, similar problems have already been discussed in this mailing list. In our web page (www.pwscf.org) there is a link to browse the whole mailing list archive (search archive). Try to search "FORALL" ... carlo uncpark wrote: > Dear users, > > This is my first time using pwscf and I am having trouble with SGI compiler. > I'll really appreciate any help. > ---------------------------------------------------------------------------- > FORALL( image = N_in:N_fin, ( .NOT. frozen(image) ) ) > ^ > f90-197 f90: ERROR COMPUTE_SCF, File = compute_scf.f90, Line = 88, Column = > 34 > Unexpected syntax: "index-name or mask expression" was expected but found > "(". > > END FORALL > ^ > f90-289 f90: ERROR COMPUTE_SCF, File = compute_scf.f90, Line = 93, Column = > 6 > This END FORALL statement has no matching FORALL statement. > > f90: SGI MIPSpro Fortran 90 Version 7.42 (f14) Mon Jan 24, 2005 22:42:05 > f90: 488 source lines > f90: 2 Error(s), 0 Warning(s), 0 Other message(s), 0 ANSI(s) > cf90: "explain cf90-message number" gives more information about each > message > *** Error code 2 (bu21) > *** Error code 1 (bu21) > ---------------------------------------------------------------------------- > ---------------- > Thanks, > > H. Park > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > From tangney at civet.berkeley.edu Mon Jan 24 23:00:39 2005 From: tangney at civet.berkeley.edu (Paul Tangney) Date: Mon, 24 Jan 2005 14:00:39 -0800 Subject: [Pw_forum] Opteron with pgi compiler and LAM/MPI Message-ID: <41F57007.6040706@civet.berkeley.edu> Dear all, Has anybody compiled pwscf on an Opteron cluster with the PGI compiler ? I am trying and failing. Also, I don't have any idea what this means, but apparently the version of MPI is LAM/MPI.... maybe this has significance. When I try to configure I am told that "parallel environment not detected". I'm not quite sure how to proceed. Thanks in advance for any help. Paul -- ooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo Paul Tangney Theory of Nanostructured Materials Facility The Molecular Foundry Lawrence Berkeley National Lab. E-mail: PTTangney at lbl.gov 1 Cyclotron Road, Bldg 66 Phone: (510) 642-2635 Berkeley, CA 94720 Fax : (510) 643-9345 ooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo From giannozz at nest.sns.it Tue Jan 25 09:21:42 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 25 Jan 2005 09:21:42 +0100 Subject: [Pw_forum] Weird error ? In-Reply-To: References: Message-ID: <200501250921.42131.giannozz@nest.sns.it> On Tuesday 25 January 2005 06:46, Hong, SamPyo wrote: > [...] as I run the executable, I get the message below: > >tund:~/pwscf.2.1.2bin/pw.x > >bin/pw.x: Command not found. > > Without doubt, there exist pw.x in the directory. For example, > > >tund:~/pwscf.2.1.2ls -l PW/pw.x > >-rwxr-xr-x 1 sampyo mkw 6618408 Jan 24 23:34 PW/pw.x* check if a link pw.x exists in bin, and if it points to PW/pw.x Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Tue Jan 25 09:28:09 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 25 Jan 2005 09:28:09 +0100 Subject: [Pw_forum] (really silly) questions about DOS calculations In-Reply-To: References: Message-ID: <200501250928.09886.giannozz@nest.sns.it> On Sunday 23 January 2005 04:44, Eduardo Ariel Menendez P wrote: > 1) Can one use occupations='tetrahedra' for SCF calculation in metals? yes (but not for phonon calculations) > 2) Can one use occupations='smearing'+degauss+smearing='fermi-dirac' > for a DOS calculation? if yes, has someone met the '1.0E+193' problem? I never tried with fermi-dirac smearing, but it used to work with simple gaussian smearing. Does the problem occur only with fermi-dirac smearing or also with other kinds of smearing (simple gaussian for instance)? Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From g.ballabio at cineca.it Tue Jan 25 09:25:22 2005 From: g.ballabio at cineca.it (Gerardo Ballabio) Date: Tue, 25 Jan 2005 09:25:22 +0100 (MET) Subject: [Pw_forum] Weird error ? In-Reply-To: References: Message-ID: <1106641522.7066.5.camel@localhost.localdomain> On Mon, 2005-01-24 at 23:46 -0600, Hong, SamPyo wrote: > >bin/pw.x: Command not found. Please note that the executable is PW/pw.x, while bin/pw.x is a symbolic link that should have been created automatically. If for any reason that didn't happen, try running "make links", that should regenerate the link. Gerardo From g.ballabio at cineca.it Tue Jan 25 09:37:44 2005 From: g.ballabio at cineca.it (Gerardo Ballabio) Date: Tue, 25 Jan 2005 09:37:44 +0100 (MET) Subject: [Pw_forum] Opteron with pgi compiler and LAM/MPI In-Reply-To: <41F57007.6040706@civet.berkeley.edu> References: <41F57007.6040706@civet.berkeley.edu> Message-ID: <1106642263.7066.14.camel@localhost.localdomain> On Mon, 2005-01-24 at 14:00 -0800, Paul Tangney wrote: > Has anybody compiled pwscf on an Opteron cluster with the > PGI compiler ? I am trying and failing. > Also, I don't have any idea what this means, > but apparently the version of MPI is LAM/MPI.... maybe > this has significance. > > When I try to configure I am told that "parallel environment > not detected". I'm not quite sure how to proceed. Hi Paul, the configure script doesn't know specifically about Opteron and LAM/MPI, thus it just looks for a "libmpi.a" (or .so) in standard places (and complains if not found). If you know where the MPI library is and how it's called, just edit the make.sys file generated by configure and add it by hand to LIBS. Then please let us know, so that we can add that information to the script. Gerardo From song at cello.t.u-tokyo.ac.jp Tue Jan 25 10:09:53 2005 From: song at cello.t.u-tokyo.ac.jp (Yingwen Song) Date: Tue, 25 Jan 2005 18:09:53 +0900 Subject: [Pw_forum] Opteron with pgi compiler and LAM/MPI In-Reply-To: <41F57007.6040706@civet.berkeley.edu> References: <41F57007.6040706@civet.berkeley.edu> Message-ID: <20050125180939.98C0.SONG@cello.t.u-tokyo.ac.jp> Sir: Did you check our discussion before? If not, please read http://www.democritos.it/pipermail/pw_forum/2004-October/001485.html , You will get the answer. Good Luck. Yingwen Song @ The University of Tokyo. > Dear all, > > Has anybody compiled pwscf on an Opteron cluster with the > PGI compiler ? I am trying and failing. > Also, I don't have any idea what this means, > but apparently the version of MPI is LAM/MPI.... maybe > this has significance. > > When I try to configure I am told that "parallel environment > not detected". I'm not quite sure how to proceed. > > Thanks in advance for any help. > > Paul > > > > > -- > ooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo > Paul Tangney > Theory of Nanostructured Materials Facility > The Molecular Foundry > Lawrence Berkeley National Lab. E-mail: PTTangney at lbl.gov > 1 Cyclotron Road, Bldg 66 Phone: (510) 642-2635 > Berkeley, CA 94720 Fax : (510) 643-9345 > ooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------------------- Yingwen Song, Ph.D. The University of Tokyo Email:song at cello.t.u-tokyo.ac.jp Homepage:http://cello.t.u-tokyo.ac.jp/~song/ Tel/Fax: 03-5841-1286 From swblelia at sw.ehu.es Tue Jan 25 12:15:01 2005 From: swblelia at sw.ehu.es (Aritz Leonardo) Date: Tue, 25 Jan 2005 12:15:01 +0100 Subject: [Pw_forum] electron phonon error Message-ID: <41F62A35.1000708@sw.ehu.es> Hello: I am running an electron-phonon calculation for Mg bulk. I am using an alpha machine with the following caracteristics: Operating System: Tru 64 Unix 5.1 f90 compaq compiler (5.5) Every thing runs nicely until the second "nscf" calculation needs more than 9999 points. Then the program stops without aborting generating this output: k(****) = ( -0.3333333 -0.5773503 -0.3080715), wk = 0.0001578 k(****) = ( -0.2333333 -0.3673503 -0.1567263), wk = 0.0000000 G cutoff = 79.9791 ( 4187 G-vectors) FFT grid: ( 18, 18, 30) nbndx = 24 nbnd = 6 natomwfc = 8 npwx = 549 nelec = 4.00 nkb = 2 ngl = 256 The initial potential is read from file mg.pot Starting wfc are atomic and this error: stty: tcgetattr: Not a typewriter forrtl: error (72): floating overflow 0: __FINI_00_remove_gp_range [0x3ff81a6de38] 1: __FINI_00_remove_gp_range [0x3ff81a76a20] 2: __FINI_00_remove_gp_range [0x3ff800d5b90] 3: WFCINIT_K forrtl: error (78): process killed (SIGTERM) 0: __FINI_00_remove_gp_range [0x3ff81a6de38] 1: __FINI_00_remove_gp_range [0x3ff81a772c0] 2: __FINI_00_remove_gp_range [0x3ff800d5b90] 3: __FINI_00_remove_gp_range [0x3ff81ad7d0c] 4: __FINI_00_remove_gp_range [0x3ff81ac9bcc] 5: __FINI_00_remove_gp_range [0x3ff81aaf3c0] 6: __FINI_00_remove_gp_range [0x3ff81a6de38] 7: __FINI_00_remove_gp_range [0x3ff81a76a20] 8: __FINI_00_remove_gp_range [0x3ff800d5b90] 9: WFCINIT_K To compile the program I used : ./configure --disable-parallel --enable-shared make all All I can say is that it is not a disk space problem and repeat that it only happens when the number of k points is bigger than 9999 points. I attached the input. Thank you very much -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20050125/f3c68534/attachment.htm -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: mg.elph.SER Url: /pipermail/attachments/20050125/f3c68534/attachment.txt From uncpark at hotmail.com Tue Jan 25 16:34:10 2005 From: uncpark at hotmail.com (uncpark) Date: Tue, 25 Jan 2005 10:34:10 -0500 Subject: [Pw_forum] Installation Message-ID: Dear all, I got another error during the installation. Any help? ---------------------------------------------------------------------------- ----------------- module restart_module ^ f90-855 f90: ERROR RESTART_MODULE, File = restart.f90, Line = 10, Column = 8 The compiler has detected errors in module "RESTART_MODULE". No module information file will be created for this module. USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, zv, atm ^ f90-1015 f90: ERROR READFILE_NEW, File = restart.f90, Line = 561, Column = 41 Local-name "NTYP" must only be referenced once in a rename-list in this scope. f90: SGI MIPSpro Fortran 90 Version 7.42 (f14) Tue Jan 25, 2005 10:10:02 f90: 1336 source lines f90: 2 Error(s), 0 Warning(s), 0 Other message(s), 0 ANSI(s) cf90: "explain cf90-message number" gives more information about each message *** Error code 2 (bu21) *** Error code 1 (bu21) ---------------------------------------------------------------------------- -------------------- Thanks, H. Park From likedew at phys.ksu.edu Tue Jan 25 18:05:35 2005 From: likedew at phys.ksu.edu (Hong, SamPyo) Date: Tue, 25 Jan 2005 11:05:35 -0600 Subject: [Pw_forum] Weird error ? Message-ID: Hi, yes, the link is correct. But still I have the problem. For example, > tund:~/pwscf.2.1.2ls -l PW/pw.x > -rwxr-xr-x 1 sampyo mkw 6618408 Jan 24 23:34 PW/pw.x* > tund:~/pwscf.2.1.2/PW./pw.x > ./pw.x: Command not found. Thanks, Sampyo From giannozz at nest.sns.it Tue Jan 25 18:11:06 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 25 Jan 2005 18:11:06 +0100 Subject: [Pw_forum] Installation In-Reply-To: References: Message-ID: <200501251811.07048.giannozz@nest.sns.it> On Tuesday 25 January 2005 16:34, uncpark wrote: > USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, zv, atm > ^ > f90-1015 f90: ERROR READFILE_NEW, File = restart.f90, Line = 561, Column = > 41 > Local-name "NTYP" must only be referenced once in a rename-list in this > scope. compiler weirdness. Try to replace the line USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, zv, atm with two lines USE ions_base, ONLY : ntyp => nsp USE ions_base, ONLY : nat, ityp, tau, zv, atm Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Tue Jan 25 19:07:17 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Tue, 25 Jan 2005 19:07:17 +0100 Subject: [Pw_forum] electron phonon error In-Reply-To: <41F62A35.1000708@sw.ehu.es> References: <41F62A35.1000708@sw.ehu.es> Message-ID: <200501251907.17485.giannozz@nest.sns.it> On Tuesday 25 January 2005 12:15, Aritz Leonardo wrote: > Every thing runs nicely until the second "nscf" calculation needs > more than 9999 points. Then the program stops without aborting > generating this output [...] All I can say is that it is not a disk > space problem and repeat that it only happens when the number > of k points is bigger than 9999 points. with 25344 k-points it works for me. Try to locate where exactly in routine wfcinit_k, file PW/wfcinit.f90, the problem occurs. Note that it might also be a compiler problem. P. -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From nakhmans at physics.rutgers.edu Tue Jan 25 19:51:01 2005 From: nakhmans at physics.rutgers.edu (Serge Nakhmanson) Date: Tue, 25 Jan 2005 13:51:01 -0500 Subject: [Pw_forum] Configuration script bound to fail on IBM SP? Message-ID: <41F69515.40303@physics.rutgers.edu> -----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Dear PWscf team, I am configuring espresso 2.1.2 on two different IBM SP machines (one SP3 and one SP4) and in both cases the configure script produces the following complaint: configure:1622: checking for Fortran 77 compiler default output file name configure:1625: mpxlf90_r conftest.f >&5 ** main === End of Compilation 1 === 1501-510 Compilation successful for file conftest.f. configure:1628: $? = 0 configure:1674: result: a.out configure:1679: checking whether the Fortran 77 compiler works configure:1685: ./a.out ERROR: 0031-808 Hostfile or pool must be used to request nodes configure:1688: $? = 255 configure:1695: error: cannot run Fortran 77 compiled programs. As I understand this, the configuration tool compiles a small sample piece of Fortran code with an MPI AIX Fortran compiler (mpxlf90_r) and then tries to run it to see if it works. However, most of the SP machines (the aforementioned two belong to the DoD) I've dealt with do not allow to run parallel codes interactively or at least not just as "./a.out"; you'll have to do something like "poe ./a.out -procs X -hostfile host.dat" if interactive runs are allowed, and this is what this error message is all about. In such a case the configuration script is kinda bound to fail. I have already checked the most recent manual and the forum regarding this but only found mentions of this problem on PC Linux clusters with incorrectly installed compilers. However, I do believe that on the DoD SP machines the compilers are installed correctly. I would appreciate it if someone could let me know how I can work around this SP problem. Thanks, Serge - -- ****************************************************************************** Serge M. Nakhmanson phone: +1 (732) 445-4603 Postdoctoral RA fax: +1 (732) 445-4400 Department of Physics & Astronomy Rutgers, The State University of New Jersey 136 Frelinghuysen Road nakhmans at physics.rutgers.edu Piscataway, NJ 08854-8019 http://www.physics.rutgers.edu/~nakhmans/ My GnuPG public key is here: http://www.physics.rutgers.edu/~nakhmans/PGP/nakhmans_pubkey_current.asc ****************************************************************************** -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.2.1 (GNU/Linux) Comment: Using GnuPG with Thunderbird - http://enigmail.mozdev.org iD8DBQFB9pUVS2Ygfv2TcL8RAsXcAJ4iYzm7V2+7UUnqrbK10DwpQxE6FgCdHDB1 fv+iFdb8fk+ga91qeN/MCy4= =Aa9g -----END PGP SIGNATURE----- From eyvaz_isaev at yahoo.com Tue Jan 25 20:21:37 2005 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Tue, 25 Jan 2005 11:21:37 -0800 (PST) Subject: [Pw_forum] Configuration script bound to fail on IBM SP? In-Reply-To: <41F69515.40303@physics.rutgers.edu> Message-ID: <20050125192137.53230.qmail@web60308.mail.yahoo.com> Hi, Recently using "configure_old ibmsp" I compiled espresso 2.1.1 successfully on SP2 and without any troubles. Bests, Eyvaz. --- Serge Nakhmanson wrote: > -----BEGIN PGP SIGNED MESSAGE----- > Hash: SHA1 > > Dear PWscf team, > > I am configuring espresso 2.1.2 on two different IBM > SP machines (one SP3 > and one SP4) and in both cases the configure script > produces the following > complaint: > > configure:1622: checking for Fortran 77 compiler > default output file name > configure:1625: mpxlf90_r conftest.f >&5 > ** main === End of Compilation 1 === > 1501-510 Compilation successful for file > conftest.f. > configure:1628: $? = 0 > configure:1674: result: a.out > configure:1679: checking whether the Fortran 77 > compiler works > configure:1685: ./a.out > ERROR: 0031-808 Hostfile or pool must be used to > request nodes > configure:1688: $? = 255 > configure:1695: error: cannot run Fortran 77 > compiled programs. > > As I understand this, the configuration tool > compiles a small sample > piece of Fortran code with an MPI AIX Fortran > compiler (mpxlf90_r) > and then tries to run it to see if it works. > However, most of the > SP machines (the aforementioned two belong to the > DoD) I've dealt with > do not allow to run parallel codes interactively or > at least not just > as "./a.out"; you'll have to do something like > "poe ./a.out -procs X -hostfile host.dat" if > interactive runs are > allowed, and this is what this error message is all > about. In such > a case the configuration script is kinda bound to > fail. > > I have already checked the most recent manual and > the forum regarding > this but only found mentions of this problem on PC > Linux clusters > with incorrectly installed compilers. However, I do > believe that on > the DoD SP machines the compilers are installed > correctly. I would > appreciate it if someone could let me know how I can > work around > this SP problem. > > Thanks, > > Serge > > > - -- > ****************************************************************************** > Serge M. Nakhmanson > phone: +1 (732) 445-4603 > Postdoctoral RA > fax: +1 (732) 445-4400 > Department of Physics & Astronomy > Rutgers, The State University of New Jersey > 136 Frelinghuysen Road > nakhmans at physics.rutgers.edu > Piscataway, NJ 08854-8019 > http://www.physics.rutgers.edu/~nakhmans/ > > My GnuPG public key is here: > > http://www.physics.rutgers.edu/~nakhmans/PGP/nakhmans_pubkey_current.asc > ****************************************************************************** > -----BEGIN PGP SIGNATURE----- > Version: GnuPG v1.2.1 (GNU/Linux) > Comment: Using GnuPG with Thunderbird - > http://enigmail.mozdev.org > > iD8DBQFB9pUVS2Ygfv2TcL8RAsXcAJ4iYzm7V2+7UUnqrbK10DwpQxE6FgCdHDB1 > fv+iFdb8fk+ga91qeN/MCy4= > =Aa9g > -----END PGP SIGNATURE----- > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________ Do you Yahoo!? Take Yahoo! Mail with you! Get it on your mobile phone. http://mobile.yahoo.com/maildemo From nakhmans at physics.rutgers.edu Tue Jan 25 22:23:35 2005 From: nakhmans at physics.rutgers.edu (Serge Nakhmanson) Date: Tue, 25 Jan 2005 16:23:35 -0500 Subject: [Pw_forum] Configuration script bound to fail on IBM SP? In-Reply-To: <20050125192137.53230.qmail@web60308.mail.yahoo.com> References: <20050125192137.53230.qmail@web60308.mail.yahoo.com> Message-ID: <41F6B8D7.5000000@physics.rutgers.edu> -----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Yes, this is what I'm doing now (BTW: section 2.1.2 in the manual does not list ibmsp as a platform requiring manual configuration; from p. 2.1 I assumed IBM SPs are "fully supported"). And it is a fairly painful procedure! I'm still wondering if there is a way to make the configuration script work. One of the things I've tried before (with big help from Davide Ceresoli) was to do "./configure --disable-parallel" (which does not get shot down), let it find all the libs etc, then change the compiles to parallel ones by hand and then compile. This method does produce a binary without causing the configuring script to go berserk. Unfortunately, it seems that we've still missed something. When I try to run this binary I do not see a regular message Program PWSCF v.2.1 starts ... Today is 18Jan2005 at 15:40:27 Parallel version (MPI) Number of processors in use: 8 R & G space division: nprocp = 8 Ultrasoft (Vanderbilt) Pseudopotentials Instead (running on 8 CPUs) I see eight copies of Program PWSCF v.2.1 starts ... Today is 25Jan2005 at 11:41:45 Ultrasoft (Vanderbilt) Pseudopotentials i.e., it looks like I'm running eight serial processes that all want to write to the same batch of output files and the whole thing (quite predictably) blows up after a few iterations. S. Eyvaz Isaev wrote: > Hi, > > Recently using "configure_old ibmsp" I compiled > espresso 2.1.1 successfully on SP2 and without any > troubles. > > Bests, > Eyvaz. > - -- ****************************************************************************** Serge M. Nakhmanson phone: +1 (732) 445-4603 Postdoctoral RA fax: +1 (732) 445-4400 Department of Physics & Astronomy Rutgers, The State University of New Jersey 136 Frelinghuysen Road nakhmans at physics.rutgers.edu Piscataway, NJ 08854-8019 http://www.physics.rutgers.edu/~nakhmans/ My GnuPG public key is here: http://www.physics.rutgers.edu/~nakhmans/PGP/nakhmans_pubkey_current.asc ****************************************************************************** -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.2.1 (GNU/Linux) Comment: Using GnuPG with Thunderbird - http://enigmail.mozdev.org iD8DBQFB9rjXS2Ygfv2TcL8RAug4AJ0ZytsmSlQYKQt7OEfmIQlzCJ3sGwCeKdcH U0NOjybnp4sg+dBRdoM7Mkk= =3LBG -----END PGP SIGNATURE----- From likedew at phys.ksu.edu Tue Jan 25 23:26:59 2005 From: likedew at phys.ksu.edu (Hong, SamPyo) Date: Tue, 25 Jan 2005 16:26:59 -0600 Subject: [Pw_forum] RE:weird error Message-ID: Hi, I found a problem with compilation: As shown below, at the particular file called path_base.F90 in Module directory, the Intel compilers (both version 8 and version 7) crashes. It always crashes at the same file. It has no problem with the other files in Module directory. What could cause this ? tg-login1 pw.2.1.2/Modules> make cpp -P -traditional -D__LINUX64 -D__INTEL -D__MPI -D__PARA -D__FFTW -D__USE_INTERNAL_FFTW -I. -I../include -I../Modules -I../PW -I../PH path_base.f90 -o path_base.F90 ifort -O -I. -I../include -I../Modules -I../PW -I../PH -D__LINUX64 -D__INTEL -D__MPI -D__PARA -D__FFTW -D__USE_INTERNAL_FFTW -c path_base.F90 -o path_base.o 0_9458 fortcom: Severe: **Internal compiler error: internal abort** Please report this error along with the circumstances in which it occurred in a Software Problem Report. Note: File and line given may not be explicit cause of this error. in file (null), line 0, column 0 compilation aborted for path_base.F90 (code 3) make: *** [path_base.o] Error 3 Thanks, Sampyo From likedew at phys.ksu.edu Tue Jan 25 23:56:58 2005 From: likedew at phys.ksu.edu (Hong, SamPyo) Date: Tue, 25 Jan 2005 16:56:58 -0600 Subject: [Pw_forum] RE:weird error Message-ID: Hi, just ago I found the function "path_tangent" in the file 'path_base.F90' causing the problem ! (If I comment it, ifort compiles well without crashing.) But I don't understand why? Best regards, Sampyo > -----Original Message----- > From: pw_forum-admin at pwscf.org > [mailto:pw_forum-admin at pwscf.org] On Behalf Of Hong, SamPyo > Sent: Tuesday, January 25, 2005 4:27 PM > To: pw_forum at pwscf.org > Subject: [Pw_forum] RE:weird error > > > Hi, > > I found a problem with compilation: As shown below, at the > particular file called path_base.F90 in Module directory, the > Intel compilers (both version 8 and version 7) crashes. It > always crashes at the same file. It has no problem with the > other files in Module directory. What could cause this ? > > tg-login1 pw.2.1.2/Modules> make > cpp -P -traditional -D__LINUX64 -D__INTEL -D__MPI -D__PARA > -D__FFTW -D__USE_INTERNAL_FFTW -I. -I../include -I../Modules > -I../PW -I../PH path_base.f90 -o path_base.F90 ifort -O -I. > -I../include -I../Modules -I../PW -I../PH -D__LINUX64 > -D__INTEL -D__MPI -D__PARA -D__FFTW -D__USE_INTERNAL_FFTW -c > path_base.F90 -o path_base.o 0_9458 > > fortcom: Severe: **Internal compiler error: internal abort** > Please report this error along with the circumstances in > which it occurred in a Software Problem Report. Note: File > and line given may not be explicit cause of this error. in > file (null), line 0, column 0 > > compilation aborted for path_base.F90 (code 3) > make: *** [path_base.o] Error 3 > > > Thanks, > > Sampyo > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum > From uncpark at hotmail.com Wed Jan 26 06:12:01 2005 From: uncpark at hotmail.com (uncpark) Date: Wed, 26 Jan 2005 00:12:01 -0500 Subject: [Pw_forum] compilation error again Message-ID: Dear Paolo, I followed your advice and replaced the line with two lines. But I am still getting error messages. Could you please help me out? Thanks, H. Park ---------------------------------------------------------------------------- --------------------- module restart_module ^ f90-855 f90: ERROR RESTART_MODULE, File = restart.f90, Line = 10, Column = 10 The compiler has detected errors in module "RESTART_MODULE". No module information file will be created for this module. USE ions_base, ONLY : ntyp => nsp ^ f90-1015 f90: ERROR READFILE_NEW, File = restart.f90, Line = 561, Column = 36 Local-name "NTYP" must only be referenced once in a rename-list in this scope. f90: SGI MIPSpro Fortran 90 Version 7.42 (f14) Wed Jan 26, 2005 00:08:13 f90: 1337 source lines f90: 2 Error(s), 0 Warning(s), 0 Other message(s), 0 ANSI(s) cf90: "explain cf90-message number" gives more information about each message *** Error code 2 (bu21) *** Error code 1 (bu21) ---------------------------------------------------------------------------- -------- >compiler weirdness. Try to replace the line > USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, zv, atm >with two lines > USE ions_base, ONLY : ntyp => nsp > USE ions_base, ONLY : nat, ityp, tau, zv, atm >Paolo From proffess at yandex.ru Wed Jan 26 08:15:15 2005 From: proffess at yandex.ru (Sergey Lisenkov) Date: Wed, 26 Jan 2005 10:15:15 +0300 (MSK) Subject: [Pw_forum] Configuration script bound to fail on IBM SP? In-Reply-To: <41F6B8D7.5000000@physics.rutgers.edu> References: <20050125192137.53230.qmail@web60308.mail.yahoo.com> <41F6B8D7.5000000@physics.rutgers.edu> Message-ID: <41F74383.000028.25891@ariel.yandex.ru> >i.e., it looks like I'm running eight serial processes that all want to >write to the same batch of output files and the whole thing (quite >predictably) blows up after a few iterations. I guess, you forgot -D__MPI,-D__PARA flags in CPP section. Sergey From uncpark at physics.unc.edu Tue Jan 25 20:11:24 2005 From: uncpark at physics.unc.edu (uncpark at physics.unc.edu) Date: Tue, 25 Jan 2005 14:11:24 -0500 Subject: [Pw_forum] Installation error again Message-ID: Dear Paolo, I followed your advice and replaced the line with two lines like you said. But I am still getting the error message. Could you help me out? Thanks, H. Park -------------------------------------------------------------------------- module restart_module ^ f90-855 f90: ERROR RESTART_MODULE, File = restart.f90, Line = 10, Column = 10 The compiler has detected errors in module "RESTART_MODULE". No module information file will be created for this module. USE ions_base, ONLY : ntyp => nsp ^ f90-1015 f90: ERROR READFILE_NEW, File = restart.f90, Line = 561, Column = 36 Local-name "NTYP" must only be referenced once in a rename-list in this scope. f90: SGI MIPSpro Fortran 90 Version 7.42 (f14) Tue Jan 25, 2005 14:04:01 f90: 1337 source lines f90: 2 Error(s), 0 Warning(s), 0 Other message(s), 0 ANSI(s) cf90: "explain cf90-message number" gives more information about each message *** Error code 2 (bu21) *** Error code 1 (bu21) ------------------------------------------------------------------------------------------- From emenendez at macul.ciencias.uchile.cl Tue Jan 25 22:27:06 2005 From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P) Date: Tue, 25 Jan 2005 18:27:06 -0300 (CLST) Subject: [Pw_forum] (really silly) questions about DOS calculations In-Reply-To: <20050125170901.29264.37860.Mailman@democritos.sissa.it> References: <20050125170901.29264.37860.Mailman@democritos.sissa.it> Message-ID: Thank you very much, Paolo. The problem is only with dos.x, and it arises with this input &inputpp outdir='/home/emenendez/MyPWSCF/Ti3SiC2/DOS/', prefix='tisic', fildos='tisic.dos', ngauss=99, degauss=0.01, Emin=0, Emax=25.0, DeltaE=0.1 / If ngauss is set to 0,1 or -1, the DOS is calculated. The problem is independent of the options used for the nscf calculation (occupation, smearing,degauss) Best regards Eduardo > > On Sunday 23 January 2005 04:44, Eduardo Ariel Menendez P wrote: > > > 2) Can one use occupations='smearing'+degauss+smearing='fermi-dirac' > > for a DOS calculation? if yes, has someone met the '1.0E+193' problem? > > I never tried with fermi-dirac smearing, but it used to work with > simple gaussian smearing. Does the problem occur only with > fermi-dirac smearing or also with other kinds of smearing (simple > gaussian for instance)? > > Paolo > From uncpark at unc.edu Tue Jan 25 23:13:58 2005 From: uncpark at unc.edu (Hyoungki Park) Date: Tue, 25 Jan 2005 17:13:58 -0500 Subject: [Pw_forum] Installation error again Message-ID: <41F6C4A6.9010500@unc.edu> Dear Paolo, I followed your advice and replaced the line with two lines like you said. But I am still getting error messages. Can you help me out? Thanks, H. Park --------------------------------------------------------------------------------------------------- module restart_module ^ f90-855 f90: ERROR RESTART_MODULE, File = restart.f90, Line = 10, Column = 10 The compiler has detected errors in module "RESTART_MODULE". No module information file will be created for this module. USE ions_base, ONLY : ntyp => nsp ^ f90-1015 f90: ERROR READFILE_NEW, File = restart.f90, Line = 561, Column = 36 Local-name "NTYP" must only be referenced once in a rename-list in this scope. f90: SGI MIPSpro Fortran 90 Version 7.42 (f14) Tue Jan 25, 2005 14:04:01 f90: 1337 source lines f90: 2 Error(s), 0 Warning(s), 0 Other message(s), 0 ANSI(s) cf90: "explain cf90-message number" gives more information about each message *** Error code 2 (bu21) *** Error code 1 (bu21) ------------------------------------------------------------------------------------------------- >compiler weirdness. Try to replace the line > USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, zv, atm >with two lines > USE ions_base, ONLY : ntyp => nsp > USE ions_base, ONLY : nat, ityp, tau, zv, atm >Paolo From degironc at sissa.it Wed Jan 26 09:27:27 2005 From: degironc at sissa.it (Stefano de Gironcoli) Date: Wed, 26 Jan 2005 09:27:27 +0100 Subject: [Pw_forum] (really silly) questions about DOS calculations References: <20050125170901.29264.37860.Mailman@democritos.sissa.it> Message-ID: <41F7546F.50005@sissa.it> Dear Eduardo Ariel Menendez Please notice that Fermi-Dirac approximation to delta function is obtained with nagauss=-99 (minus 99 ) If you specify ngauss=+99 you get a very wierd function which is a gaussian multiplied by some Hermite polynomial of degree 99*2 wildly oscillating with 99*2-1 zeros within a few degauss around the fermi energy ... We should disable use of degauss larger than 1 (or maybe 2).... and repalce ngauss in input with some more mnemonic definition as it is done in pw.x best regards, Stefano de Gironcoli Eduardo Ariel Menendez P wrote: >Thank you very much, Paolo. > >The problem is only with dos.x, and it arises with this input > >&inputpp > outdir='/home/emenendez/MyPWSCF/Ti3SiC2/DOS/', > prefix='tisic', > fildos='tisic.dos', > ngauss=99, > degauss=0.01, > Emin=0, Emax=25.0, DeltaE=0.1 >/ > >If ngauss is set to 0,1 or -1, the DOS is calculated. The problem is >independent of the options used for the nscf calculation (occupation, >smearing,degauss) > >Best regards >Eduardo > > >>On Sunday 23 January 2005 04:44, Eduardo Ariel Menendez P wrote: >> >> >> >>>2) Can one use occupations='smearing'+degauss+smearing='fermi-dirac' >>>for a DOS calculation? if yes, has someone met the '1.0E+193' problem? >>> >>> >>I never tried with fermi-dirac smearing, but it used to work with >>simple gaussian smearing. Does the problem occur only with >>fermi-dirac smearing or also with other kinds of smearing (simple >>gaussian for instance)? >> >>Paolo >> >> >> >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > > From swblelia at sw.ehu.es Wed Jan 26 09:31:39 2005 From: swblelia at sw.ehu.es (Aritz Leonardo) Date: Wed, 26 Jan 2005 09:31:39 +0100 Subject: [Pw_forum] electron phonon error In-Reply-To: <200501251907.17485.giannozz@nest.sns.it> References: <41F62A35.1000708@sw.ehu.es> <200501251907.17485.giannozz@nest.sns.it> Message-ID: <41F7556B.8070308@sw.ehu.es> Paolo Giannozzi wrote: >On Tuesday 25 January 2005 12:15, Aritz Leonardo wrote: > > > >>Every thing runs nicely until the second "nscf" calculation needs >>more than 9999 points. Then the program stops without aborting >>generating this output [...] All I can say is that it is not a disk >>space problem and repeat that it only happens when the number >>of k points is bigger than 9999 points. >> >> > >with 25344 k-points it works for me. Try to locate where exactly >in routine wfcinit_k, file PW/wfcinit.f90, the problem occurs. Note >that it might also be a compiler problem. > >P. > > It also works for me if I run the script in my laptop... so I guess it must be something with the compaq compiler. From g.ballabio at cineca.it Wed Jan 26 09:34:06 2005 From: g.ballabio at cineca.it (Gerardo Ballabio) Date: Wed, 26 Jan 2005 09:34:06 +0100 (MET) Subject: [Pw_forum] Configuration script bound to fail on IBM SP? In-Reply-To: <41F69515.40303@physics.rutgers.edu> References: <41F69515.40303@physics.rutgers.edu> Message-ID: <1106728445.16380.3.camel@localhost.localdomain> On Tue, 2005-01-25 at 13:51 -0500, Serge Nakhmanson wrote: > As I understand this, the configuration tool compiles a small sample > piece of Fortran code with an MPI AIX Fortran compiler (mpxlf90_r) > and then tries to run it to see if it works. However, most of the > SP machines (the aforementioned two belong to the DoD) I've dealt with > do not allow to run parallel codes interactively or at least not just > as "./a.out"; you'll have to do something like > "poe ./a.out -procs X -hostfile host.dat" if interactive runs are > allowed, and this is what this error message is all about. In such > a case the configuration script is kinda bound to fail. That is a known problem and has been worked around in the current development version. You can obtain it from our CVS repository, instructions are in the README.cvs file. Gerardo From giannozz at nest.sns.it Wed Jan 26 09:45:56 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 26 Jan 2005 09:45:56 +0100 Subject: [Pw_forum] electron phonon error In-Reply-To: <41F7556B.8070308@sw.ehu.es> References: <41F62A35.1000708@sw.ehu.es> <200501251907.17485.giannozz@nest.sns.it> <41F7556B.8070308@sw.ehu.es> Message-ID: <200501260945.56579.giannozz@nest.sns.it> On Wednesday 26 January 2005 09:31, Aritz Leonardo wrote: > It also works for me if I run the script in my laptop... so I guess it > must be something with the compaq compiler. likely, but not sure: if it is an array going out of bounds, the behavior is unpredictable. I don't see any array going out of bounds, though. Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Wed Jan 26 09:55:50 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 26 Jan 2005 09:55:50 +0100 Subject: [Pw_forum] RE:weird error In-Reply-To: References: Message-ID: <200501260955.50719.giannozz@nest.sns.it> On Tuesday 25 January 2005 23:56, Hong, SamPyo wrote: > just ago I found the function "path_tangent" in the file 'path_base.F90' > causing the problem ! [...] But I don't understand why? because you are using buggy versions of the Intel compiler. See the manual, the many messages on the mailing list about this subject, and download a compiler version that works. The highest the patchlevel (the rightmost field, like 41 in 7.1.41), the better (the less bad, more exactly) Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From swblelia at sw.ehu.es Wed Jan 26 11:14:45 2005 From: swblelia at sw.ehu.es (Aritz Leonardo) Date: Wed, 26 Jan 2005 11:14:45 +0100 Subject: [Pw_forum] configure error Message-ID: <41F76D95.20308@sw.ehu.es> Hi: I am trying to compile Espresso in a cluster of parallel PC-s working with Linux and intel compiler. When I run: ./configure LIBSDIRS="/usr/local/intel/mkl/lib/32/" --enable-parallel --enable-shared I get the following error which I don't understand. setting DFLAGS... -D__LINUX -D__INTEL -D__MPI -D__PARA -D__FFTW -D__USE_INTERNAL_FFTW setting MYLIB... blas_and_lapack checking module dependencies... done checking for int... yes checking size of int... configure: error: cannot compute sizeof (int), 77 See `config.log' for more details. Thank you very much From giannozz at nest.sns.it Wed Jan 26 11:34:25 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 26 Jan 2005 11:34:25 +0100 Subject: [Pw_forum] configure error In-Reply-To: <41F76D95.20308@sw.ehu.es> References: <41F76D95.20308@sw.ehu.es> Message-ID: <200501261134.25641.giannozz@nest.sns.it> On Wednesday 26 January 2005 11:14, Aritz Leonardo wrote: > checking size of int... configure: error: cannot compute sizeof > (int), 77 Please use only the latest available version (presently 2.1.2). This test was removed some time ago. Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From swblelia at sw.ehu.es Wed Jan 26 15:52:04 2005 From: swblelia at sw.ehu.es (Aritz Leonardo) Date: Wed, 26 Jan 2005 15:52:04 +0100 Subject: [Pw_forum] compilation error Message-ID: <41F7AE94.3070406@sw.ehu.es> Hello again: Does somebody know what does this error mean? I am compiling the program in a parallel custer of PC-s with Linux,intel fortran compiler and mpich. 283 Lines Compiled mpif77 -Vaxlib -O2 -tpp6 -I. -I../include -I../Modules -I../PW -I../PH -c ilcm.f f77: invalid version number format make[1]: *** [ilcm.o] Error 1 make[1]: Saliendo directorio `/users8/aritz/PWscf/flib' make: *** [libs] Error 2 The error occurs when mpif77 is called for the first time after typing *make pw*, and it happens in a lapack library. Thanks again From bth20 at cam.ac.uk Wed Jan 26 16:02:31 2005 From: bth20 at cam.ac.uk (B.T. Hope) Date: 26 Jan 2005 15:02:31 +0000 Subject: [Pw_forum] Constrained VC relaxation In-Reply-To: <41F7AE94.3070406@sw.ehu.es> References: <41F7AE94.3070406@sw.ehu.es> Message-ID: Hi there, I would like to perform a vc-relax calculation which only relaxes in one dimension, keeping the other two fixed. Would anybody be able to help here? Thanks Ben -- ==================================== Ben Hope C.U.H.&H. Club Captain St. John's College CAMBRIDGE CB2 1TP Tel: - Home: (01223) 578417 - Office: (01223) 760312 - Mobile: 07742 517432 www.cam.ac.uk/societies/cuhh ==================================== From giannozz at nest.sns.it Wed Jan 26 17:37:38 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 26 Jan 2005 17:37:38 +0100 Subject: [Pw_forum] compilation error In-Reply-To: <41F7AE94.3070406@sw.ehu.es> References: <41F7AE94.3070406@sw.ehu.es> Message-ID: <200501261737.38919.giannozz@nest.sns.it> On Wednesday 26 January 2005 15:52, Aritz Leonardo wrote: > Does somebody know what does this error mean? > I am compiling the program in a parallel custer of PC-s with Linux, > intel fortran compiler and mpich. in my opinion it means that "mpif77" on your machine does not use the Intel compiler but something else (notice "f77" in the error message) Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Wed Jan 26 17:51:21 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Wed, 26 Jan 2005 17:51:21 +0100 Subject: [Pw_forum] Installation error again In-Reply-To: <41F6C4A6.9010500@unc.edu> References: <41F6C4A6.9010500@unc.edu> Message-ID: <200501261751.21685.giannozz@nest.sns.it> On Tuesday 25 January 2005 23:13, Hyoungki Park wrote: > I followed your advice and replaced the line with two lines like you > said. But I am still getting error messages. Can you help me out? I think you need a more recent version of the sgi compiler Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From likedew at phys.ksu.edu Wed Jan 26 18:58:46 2005 From: likedew at phys.ksu.edu (Hong, SamPyo) Date: Wed, 26 Jan 2005 11:58:46 -0600 Subject: [Pw_forum] RE:weird error Message-ID: Thank you for your answer ! I compiled the code simply by removing the Function path_tangent. Now I have executable pw.x and it seems okay. It runs normally. But I expect some problems in running pw.x later. Becasue ,regarding the path_base.F90 module, it says that ! ... This module contains all subroutines and functions needed for ! ... the implementation of "NEB" and "SMD" methods into the ! ... PWSCF-FPMD-CPV codes. What kinds of problems could happen without the module? Sampyo > -----Original Message----- > From: pw_forum-admin at pwscf.org > [mailto:pw_forum-admin at pwscf.org] On Behalf Of Paolo Giannozzi > Sent: Wednesday, January 26, 2005 2:56 AM > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] RE:weird error > > > On Tuesday 25 January 2005 23:56, Hong, SamPyo wrote: > > > just ago I found the function "path_tangent" in the file > > 'path_base.F90' causing the problem ! [...] But I don't understand > > why? > > because you are using buggy versions of the Intel compiler. > See the manual, the many messages on the mailing list about > this subject, and download a compiler version that works. The > highest the > patchlevel (the rightmost field, like 41 in 7.1.41), the > better (the less bad, more exactly) > > Paolo > > -- > Paolo Giannozzi e-mail: giannozz at nest.sns.it > Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 > Piazza dei Cavalieri 7 I-56126 Pisa, Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum > From maurosgroi at yahoo.it Wed Jan 26 13:50:18 2005 From: maurosgroi at yahoo.it (Mauro Sgroi) Date: Wed, 26 Jan 2005 13:50:18 +0100 (CET) Subject: [Pw_forum] Compilazione con g95 su windows 2000 Message-ID: <20050126125018.82820.qmail@web26504.mail.ukl.yahoo.com> Buon giorno, sto cercando di compilare pwscf usando g95 (ora disponibile anche per cygwin). Tra le opzioni di configurazione uso ARCH=linux32 dato che cygwin emula l'ambiente linux: ./configure F90=g95 CC=gcc ARCH=linux32 CFLAGS="-lm -lg2c" Compilando ottengo una serie di errori: bp_dbess.o(.text+0x43d):bp_dbess.f: undefined reference to `errore_' bp_radin.o(.text+0xf6):bp_radin.f: undefined reference to `s_wsle' bp_radin.o(.text+0x11a):bp_radin.f: undefined reference to `do_lio' bp_radin.o(.text+0x11f):bp_radin.f: undefined reference to `e_wsle' bp_radin.o(.text+0x12b):bp_radin.f: undefined reference to `s_wsle' bp_radin.o(.text+0x14f):bp_radin.f: undefined reference to `do_lio' bp_radin.o(.text+0x16f):bp_radin.f: undefined reference to `do_lio' bp_radin.o(.text+0x174):bp_radin.f: undefined reference to `e_wsle' bp_radin.o(.text+0x188):bp_radin.f: undefined reference to `s_stop' bp_radin.o(.text+0x227):bp_radin.f: undefined reference to `s_wsle' bp_radin.o(.text+0x24b):bp_radin.f: undefined reference to `do_lio' bp_radin.o(.text+0x250):bp_radin.f: undefined reference to `e_wsle' bp_radin.o(.text+0x25c):bp_radin.f: undefined reference to `s_wsle' bp_radin.o(.text+0x280):bp_radin.f: undefined reference to `do_lio' bp_radin.o(.text+0x2a0):bp_radin.f: undefined reference to `do_lio' bp_radin.o(.text+0x2a5):bp_radin.f: undefined reference to `e_wsle' bp_radin.o(.text+0x2b9):bp_radin.f: undefined reference to `s_stop' bp_ylm_q.o(.text+0x65):bp_ylm_q.f: undefined reference to `errore_' bp_ylm_q.o(.text+0xaf):bp_ylm_q.f: undefined reference to `errore_' /usr/share/g95-install/bin/../lib/gcc-lib/i686-pc-cygwin/3.5.0//libf95.a( (.text+0x28): In function `main': /g95-0.50/libf95.a-0.50/runtime/main.c:34: undefined reference to `MAIN_' Il codice sorgente di pwscf deve essere modificato per compilarlo con g95? Cordiali saluti e grazie, Mauro Sgroi. Torino. ___________________________________ Nuovo Yahoo! Messenger: E' molto pi? divertente: Audibles, Avatar, Webcam, Giochi, Rubrica Scaricalo ora! http://it.messenger.yahoo.it From saniz at pluto.phys.northwestern.edu Wed Jan 26 18:00:48 2005 From: saniz at pluto.phys.northwestern.edu (Rolando Saniz) Date: Wed, 26 Jan 2005 11:00:48 -0600 Subject: [Pw_forum] ld1.x input Message-ID: <41F7CCC0.7010704@pluto.phys.northwestern.edu> Dear PWscf: I'm carrying out some tests on solid state calculations using the PWscf code (new comer to the code!). I wanted to ask if the necessary input file (k.in) to generate the pseudopotential K.pz-sp-van.UPF (given in the PWscf PP download web page) with the ld1.x routine provided with the ESPRESSO package is available somewhere (I am aware of the input files in atomic_doc/). Thanks in advance! Rolando Saniz From giannozz at nest.sns.it Thu Jan 27 09:13:19 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Thu, 27 Jan 2005 09:13:19 +0100 Subject: [Pw_forum] ld1.x input In-Reply-To: <41F7CCC0.7010704@pluto.phys.northwestern.edu> References: <41F7CCC0.7010704@pluto.phys.northwestern.edu> Message-ID: <200501270913.19046.giannozz@nest.sns.it> On Wednesday 26 January 2005 18:00, Rolando Saniz wrote: > I wanted to ask if the necessary input file (k.in) to generate the > pseudopotential K.pz-sp-van.UPF (given in the PWscf PP download > web page) with the ld1.x routine provided with the ESPRESSO package > is available somewhere (I am aware of the input files in atomic_doc/). click on the corresponding "details" link and you will find the reference to the input data (for Vanderbilt's code, not ld1.x): http://www.physics.rutgers.edu/~dhv/uspp/uspp-cur/Work/019-K/019-K-ca-sp-vgrp/ -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Thu Jan 27 09:45:51 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Thu, 27 Jan 2005 09:45:51 +0100 Subject: [Pw_forum] Compilazione con g95 su windows 2000 In-Reply-To: <20050126125018.82820.qmail@web26504.mail.ukl.yahoo.com> References: <20050126125018.82820.qmail@web26504.mail.ukl.yahoo.com> Message-ID: <200501270945.51750.giannozz@nest.sns.it> On Wednesday 26 January 2005 13:50, Mauro Sgroi wrote: > sto cercando di compilare pwscf usando g95 > (ora disponibile anche per cygwin). very good. Please report if PWscf works on WIndows and how > bp_dbess.o(.text+0x43d):bp_dbess.f: undefined > reference to `errore_' "errore" is, or should be, in flib/flib.a > bp_radin.o(.text+0xf6):bp_radin.f: undefined reference > to `s_wsle' > bp_radin.o(.text+0x11a):bp_radin.f: undefined > reference to `do_lio' > bp_radin.o(.text+0x11f):bp_radin.f: undefined > reference to `e_wsle' > bp_radin.o(.text+0x14f):bp_radin.f: undefined > reference to `do_lio' > bp_radin.o(.text+0x188):bp_radin.f: undefined > reference to `s_stop' these are system library routines that a properly installed compiler should be able to locate. > /g95-0.50/libf95.a-0.50/runtime/main.c:34: undefined > reference to `MAIN_' this I don't know. Try to compile a simpler code first to verify if your installation works. > Il codice sorgente di pwscf deve essere modificato per > compilarlo con g95? PWscf works (sort of) with g95 on Linux, so I guess you do not need to change anything Please post to this forum in (a reasonable approximation to) English Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From g.ballabio at cineca.it Thu Jan 27 09:44:04 2005 From: g.ballabio at cineca.it (Gerardo Ballabio) Date: Thu, 27 Jan 2005 09:44:04 +0100 (MET) Subject: [Pw_forum] Compilazione con g95 su windows 2000 In-Reply-To: <20050126125018.82820.qmail@web26504.mail.ukl.yahoo.com> References: <20050126125018.82820.qmail@web26504.mail.ukl.yahoo.com> Message-ID: <1106815443.920.2.camel@localhost.localdomain> On Wed, 2005-01-26 at 13:50 +0100, Mauro Sgroi wrote: > ./configure F90=g95 CC=gcc ARCH=linux32 CFLAGS="-lm > -lg2c" Provi a riconfigurare aggiungendo anche F77=g95 (poi dovra' ricompilare tutto). Non dovrebbero essere necessarie modifiche al codice. Gerardo From felipe at titan.ipicyt.edu.mx Thu Jan 27 17:38:44 2005 From: felipe at titan.ipicyt.edu.mx (FELIPE VALENCIA) Date: Thu, 27 Jan 2005 10:38:44 -0600 (CST) Subject: [Pw_forum] Compilazione con g95 su windows 2000 In-Reply-To: <200501270945.51750.giannozz@nest.sns.it> Message-ID: Dear Paolo, I found your comment about PWSCF using g95 on Linux quite exciting... ! Could you please tell me what do you mean by "sort of" working? Is it giving reliable results? How (or how badly) is it performing? Thanks , Felipe > PWscf works (sort of) with g95 on Linux, so I guess you do not > need to change anything > From giannozz at nest.sns.it Thu Jan 27 23:22:14 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Thu, 27 Jan 2005 23:22:14 +0100 Subject: [Pw_forum] Compilazione con g95 su windows 2000 In-Reply-To: References: Message-ID: <200501272322.14735.giannozz@nest.sns.it> On Thursday 27 January 2005 17:38, FELIPE VALENCIA wrote: > I found your comment about PWSCF using g95 on Linux quite exciting... ! > Could you please tell me what do you mean by "sort of" working? Is it > giving reliable results? How (or how badly) is it performing? it means that one of the last times I tried, with the "daily g95 build" on a Linux PC, it compiled almost smoothly (i.e. one single routine required recompilation without optimization) and worked nicely, even with acceptable performances. The last time, however, I got an internal compiler error. It was several weeks ago, so maybe now it works again. You are welcome to try and to report problems to the developer (one single person!) of g95. Sometimes he is very quick in fixing things; sometimes less so. I never managed to have an obvious bug with FORALL fixed: finally a workaround was inserted in PWscf ... Gerardo Ballabio maybe has more recent info. "The other free f95 compiler", i.e. gfortran, was still too buggy to compile PWscf the last time I tried (a few months ago) Paolo From emenendez at macul.ciencias.uchile.cl Thu Jan 27 23:25:07 2005 From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P) Date: Thu, 27 Jan 2005 19:25:07 -0300 (CLST) Subject: [Pw_forum] on variable cell optimization Message-ID: Hello, I am trying to perorm a variable cell optimization, but I do nont know how to relax the stress. At the beginnig I have this stress report entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= -65.91 -0.00046851 -0.00000003 0.00000033 -68.92 -0.01 0.05 -0.00000003 -0.00046821 -0.00000018 -0.01 -68.88 -0.03 0.00000033 -0.00000018 -0.00040740 0.05 -0.03 -59.93 And after 12 steps I have this: entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= -65.91 -0.00046853 -0.00000004 0.00000033 -68.92 -0.01 0.05 -0.00000004 -0.00046825 -0.00000019 -0.01 -68.88 -0.03 0.00000033 -0.00000019 -0.00040737 0.05 -0.03 -59.93 There is no stress oscillation in the intermediate steps, the forces are below the force threshold forc_conv_thr REAL ( default = 1.0D-3 ) and the energy histort seems converged as defined by the deault threshold etot_conv_thr REAL ( default = 1.0D-4 ) ! total energy = -762.00561350 ryd ! total energy = -762.00561283 ryd ! total energy = -762.00560983 ryd ! total energy = -762.00560492 ryd ! total energy = -762.00559677 ryd ! total energy = -762.00558778 ryd ! total energy = -762.00557901 ryd ! total energy = -762.00555677 ryd ! total energy = -762.00555691 ryd ! total energy = -762.00551207 ryd ! total energy = -762.00553888 ryd ! total energy = -762.00544708 ryd Please, tell me why the stress is not released, and why the simulation does not stop. This is the input file &control calculation='vc-relax' restart_mode='from_scratch', tstress = .true. tprnfor = .true. prefix='tisic', pseudo_dir = '/home/gonzalo/eariel/Compilaciones/Espresso/pseudo', outdir='./' / &system ibrav= 0, celldm(1) =5.7778399, nat= 12, ntyp= 3, ecutwfc =60.0 ecutrho = 320.0 , occupations = 'smearing' , degauss = 0.02 , smearing = 'fermi-dirac' , / &electrons diagonalization='david' mixing_mode = 'plain' conv_thr = 1.0d-8 mixing_beta = 0.7 / &ions upscale=10 trust_radius_max = 0.1 trust_radius_ini = 0.1 / &CELL press=0.d0, cell_dynamics='damp-w' / ATOMIC_SPECIES Ti 47.867 Ti.vdb.UPF Si 28.0855 Si-ca-ggjr.UPF C 12.010 C.pz-rrkjus.UPF CELL_PARAMETERS 1.000000 0.000000 0.000000 -0.500000 0.866025 0.000000 0.000000 0.000000 5.764022 ATOMIC_POSITIONS crystal Ti 0.000000000 0.000000000 0.000000000 Ti 0.000000716 -0.000449249 0.499925429 Ti 0.666423342 0.333262850 0.133989450 Ti 0.333333000 0.666667000 0.633906018 Ti 0.333295794 0.666847382 0.866005352 Ti 0.666623159 0.332895739 0.365913496 Si -0.000234387 -0.000347156 0.249920409 Si 0.000000000 0.000000000 0.750000000 C 0.333172599 0.666627154 0.072080546 C 0.666669370 0.333119893 0.571915905 C 0.666633759 0.333400448 0.927992237 C 0.333314765 0.666070328 0.427808834 K_POINTS automatic 10 10 2 0 0 0 Thanks Eduardo A. Menendez Proupin Department of Physics Faculty of Science University of Chile Las Palmeras 3425 ?u?oa, Santiago Chile Phone: 56+2+678 74 11 http://fisica.ciencias.uchile.cl/~emenendez/ From giannozz at nest.sns.it Fri Jan 28 09:37:24 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Fri, 28 Jan 2005 09:37:24 +0100 Subject: [Pw_forum] on variable cell optimization In-Reply-To: References: Message-ID: <200501280937.24996.giannozz@nest.sns.it> On Thursday 27 January 2005 23:25, Eduardo Ariel Menendez P wrote: > I am trying to perorm a variable cell optimization version of the code? -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From g.ballabio at cineca.it Fri Jan 28 11:07:21 2005 From: g.ballabio at cineca.it (Gerardo Ballabio) Date: Fri, 28 Jan 2005 11:07:21 +0100 (MET) Subject: [Pw_forum] Compilazione con g95 su windows 2000 In-Reply-To: <200501272322.14735.giannozz@nest.sns.it> References: <200501272322.14735.giannozz@nest.sns.it> Message-ID: <1106906841.8371.39.camel@localhost.localdomain> On Thu, 2005-01-27 at 23:22 +0100, Paolo Giannozzi wrote: > Gerardo Ballabio maybe has more recent info. Yes. I compiled the CVS version of Espresso yesterday with an almost current version of g95 (downloaded 25 Jan). I haven't tried recently with the stable version, but at least some time ago it worked too. As mentioned by Paolo, there is a file (CPV/spharmonics.f90) that fails to compile with the default settings: compilation will stop with an "internal compiler error" (I've reported it to the g95 maintainer, but he said it isn't easy to fix). You have to lower the optimization from -O3 to -O for that file only. The most straightforward way to do that is: run "make all", when it stops, "cd CPV", copy the last command issued by make, change -O3 to -O, and rerun it. Then "cd" back to the top directory and "make all" again. Apart from that, compilation ran with no problems for me. Regarding libraries, I used precompiled lapack, atlas and fftw from Debian GNU/Linux. They require the g2c library, but if you don't have it available, you can recompile lapack and atlas from source using g95 (fftw need not be recompiled since it's a C library). I have also done that in the past and it used to work. After compiling I ran the complete suite of examples (cd examples; run_all_examples) and most worked. I don't have a detailed list, but at least all of example01 to example12 and example14 to example17 seem to have run correctly. Gerardo From emenendez at macul.ciencias.uchile.cl Fri Jan 28 13:43:11 2005 From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P) Date: Fri, 28 Jan 2005 09:43:11 -0300 (CLST) Subject: [Pw_forum] how to find the space group and coordinates Message-ID: Hello, I have a problem, that surely some of you have met before. It deals with finding the space group and the crystal structure after an ionic relaxation. I have three lattice vectors and 40 atomic positions, and want to write this structure acording to the International tables of crystallography. It means that first, I need to find the space group. Second, the relaxed atomic postions ARE NOT in the Wyckoff positions, and probably the unit cell is not the conventional cell. Hence, I need find the coventional cell (can be a multiple or a submultiple), the origin of coordinates, and the orientation of crystallographic axes, and the asymmetric unit. Then, transform the coordenates to the new system of reference. I have asked two crystallographers, and they want a diffracion pattern to perform a structure refinement (why again?). I generated a powder diffraction pattern, using a free program (POWDERCELL), and put the diffraction pattern to a crystallography refinement package that stated that the symmetry group of my system is group 12 (C2/m). I think the conventional cell is double, i.e., 80 atoms. Then, to find the atomic positions, it seems that I have to do a refinement of the diffraction pattern. This task seems really difficult and needs training. Furthermure, this route seems quite absurd to me. Does anyone have a program that works directly with atomic coordinates? Thanks Eduardo A. Menendez Proupin Department of Physics Faculty of Science University of Chile Las Palmeras 3425 ?u?oa, Santiago Chile Phone: 56+2+678 74 11 http://fisica.ciencias.uchile.cl/~emenendez/ From nakhmans at physics.rutgers.edu Fri Jan 28 16:58:54 2005 From: nakhmans at physics.rutgers.edu (Serge Nakhmanson) Date: Fri, 28 Jan 2005 10:58:54 -0500 Subject: [Pw_forum] on variable cell optimization In-Reply-To: <200501280937.24996.giannozz@nest.sns.it> References: <200501280937.24996.giannozz@nest.sns.it> Message-ID: <41FA613E.2000907@physics.rutgers.edu> -----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 I have the same problem running version 2.1.2. I initially performed a bfgs relaxation of the system with fixed volume and then started volume relaxation reading in the "relaxed at fixed volume" configuration as my starting point (was that a good idea?). This is what I have at step 1 of vc-relax: **************************************************************************** Total force = 0.000555 Total SCF correction = 0.000032 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 8.79 -0.00000340 -0.00000002 -0.00000008 -0.50 0.00 -0.01 -0.00000002 0.00020133 0.00000013 0.00 29.62 0.02 -0.00000008 0.00000013 -0.00001863 -0.01 0.02 -2.74 Parrinello-Rahman Damped Cell-Dynamics Minimization convergence thresholds: EPSE = 0.10E-03 EPSF = 0.10E-03 EPSP = 0.50E+00 Entering Dynamics; it = 1 time = 0.00000 pico-seconds new lattice vectors (alat unit) : 0.999999998 0.000000000 0.000000000 0.000000000 1.194324076 0.000000000 0.000000000 0.000000000 1.144971993 new unit-cell volume = 5824.5998 (a.u.)^3 ***************************************************************************** And this is my situation after 28 steps: ***************************************************************************** Total force = 0.000580 Total SCF correction = 0.000215 entering subroutine stress ... total stress (ryd/bohr**3) (kbar) P= 8.64 -0.00000407 -0.00000002 -0.00000009 -0.60 0.00 -0.01 -0.00000002 0.00019975 0.00000012 0.00 29.38 0.02 -0.00000009 0.00000012 -0.00001940 -0.01 0.02 -2.85 Entering Dynamics; it = 28 time = 0.00131 pico-seconds new lattice vectors (alat unit) : 0.999999081 -0.000000004 -0.000000022 -0.000000005 1.194369135 0.000000029 -0.000000025 0.000000028 1.144967629 new unit-cell volume = 5824.7920 (a.u.)^3 ***************************************************************************** This is the grep on pressure: total stress (ryd/bohr**3) (kbar) P= 8.79 total stress (ryd/bohr**3) (kbar) P= 8.78 total stress (ryd/bohr**3) (kbar) P= 8.80 total stress (ryd/bohr**3) (kbar) P= 8.78 total stress (ryd/bohr**3) (kbar) P= 8.77 total stress (ryd/bohr**3) (kbar) P= 8.81 total stress (ryd/bohr**3) (kbar) P= 8.79 total stress (ryd/bohr**3) (kbar) P= 8.81 total stress (ryd/bohr**3) (kbar) P= 8.80 total stress (ryd/bohr**3) (kbar) P= 8.73 total stress (ryd/bohr**3) (kbar) P= 8.79 total stress (ryd/bohr**3) (kbar) P= 8.76 total stress (ryd/bohr**3) (kbar) P= 8.79 total stress (ryd/bohr**3) (kbar) P= 8.77 total stress (ryd/bohr**3) (kbar) P= 8.77 total stress (ryd/bohr**3) (kbar) P= 8.72 total stress (ryd/bohr**3) (kbar) P= 8.78 total stress (ryd/bohr**3) (kbar) P= 8.77 total stress (ryd/bohr**3) (kbar) P= 8.79 total stress (ryd/bohr**3) (kbar) P= 8.77 total stress (ryd/bohr**3) (kbar) P= 8.77 total stress (ryd/bohr**3) (kbar) P= 8.78 total stress (ryd/bohr**3) (kbar) P= 8.77 total stress (ryd/bohr**3) (kbar) P= 8.76 total stress (ryd/bohr**3) (kbar) P= 8.66 total stress (ryd/bohr**3) (kbar) P= 8.77 total stress (ryd/bohr**3) (kbar) P= 8.75 total stress (ryd/bohr**3) (kbar) P= 8.64 Nothing is moving, nothing is changing. I expected at least some cell relaxation along the y-axis. Do I actually need to kick the system to see some relaxation? Or is my cell too heavy (see below)? I've seen people asking questions about a good value for cell mass but no answers have been given. Is that something that can be looked up in Allen-Tildesley? BTW, what is the UMA unit ( cell mass = 36.00000 UMA )? My input file is given below. THX, Serge &control calculation = 'vc-relax' restart_mode='restart', prefix='PVDF96.relax', pseudo_dir = './', outdir = './', nstep = 100, tstress = .true., max_seconds = 56000 etot_conv_thr = 1.0d-4 forc_conv_thr = 1.0d-4 / &system ibrav= 8, nat= 96, ntyp= 3, celldm(1) = 16.210000, celldm(2) = 1.194324, celldm(3) = 1.144972, ecutwfc = 30.0, ecutrho = 270.0 nosym=.true. / &electrons startingpot = 'file' , startingwfc = 'file' , mixing_mode = 'plain' mixing_beta = 0.3 conv_thr = 1.0d-8 diagonalization = 'david' , &ions upscale=10 ion_dynamics='damp' potential_extrapolation='wfc2' / &cell cell_dynamics='damp-pr' wmass = 36.00 / ATOMIC_SPECIES F 12.01 F_pbe_us.van.UPF C 12.01 C.pbe-van_bm.UPF H 12.01 H.pbe-van_bm.UPF ATOMIC_POSITIONS {bohr} [ ... cut ... ] K_POINTS {gamma} Paolo Giannozzi wrote: > On Thursday 27 January 2005 23:25, Eduardo Ariel Menendez P wrote: > >>I am trying to perorm a variable cell optimization > > > version of the code? > - -- ****************************************************************************** Serge M. Nakhmanson phone: +1 (732) 445-4603 Postdoctoral RA fax: +1 (732) 445-4400 Department of Physics & Astronomy Rutgers, The State University of New Jersey 136 Frelinghuysen Road nakhmans at physics.rutgers.edu Piscataway, NJ 08854-8019 http://www.physics.rutgers.edu/~nakhmans/ My GnuPG public key is here: http://www.physics.rutgers.edu/~nakhmans/PGP/nakhmans_pubkey_current.asc ****************************************************************************** -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.2.1 (GNU/Linux) Comment: Using GnuPG with Thunderbird - http://enigmail.mozdev.org iD8DBQFB+mE9S2Ygfv2TcL8RAlxYAJ9iy2qrdp8Tk9bwLrhiZdWgtL1INQCdGx/z roCYOlMb57wPUrv9UQao6vo= =M0Hb -----END PGP SIGNATURE----- From giannozz at nest.sns.it Fri Jan 28 18:54:48 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Fri, 28 Jan 2005 18:54:48 +0100 Subject: [Pw_forum] on variable cell optimization In-Reply-To: <41FA613E.2000907@physics.rutgers.edu> References: <200501280937.24996.giannozz@nest.sns.it> <41FA613E.2000907@physics.rutgers.edu> Message-ID: <200501281854.48067.giannozz@nest.sns.it> On Friday 28 January 2005 16:58, Serge Nakhmanson wrote: > Entering Dynamics; it = 28 time = 0.00131 pico-seconds > [...] > Nothing is moving, nothing is changing. in 1.31 fs very little is happening, for sure > Or is my cell too heavy (see below)? you used the default value for the time step (1 a.u.=0.0484fs): it is way too small. There shouldn't be a default value for the time step in the first place. There is one for the cell mass, and it should be good for most purposes. > I've seen people asking questions about a good value for cell mass > but no answers have been given. Apparently nobody gives a damn about variable-cell relaxation, or maybe those who give a damn don't give a hint. I don't give a damn either but I'll try anyway to give a hint. Set a time step following the usual MD criterion: a few percent of the inverse of the largest typical vibrational frequency of the system. For relaxation, it is usually convenient to set all masses to the same value. Set the cell mass to the sum of atomic masses in the cell (this is more or less the default, by the way). I guess that the cell dynamics is typically slower than the nuclear dynamics, so it might be convenient to reduce the cell mass somewhat. Since however I never did such a calculation, this might be all wrong. > BTW, what is the UMA unit ( cell mass = 36.00000 UMA )? atomic mass units, I guess: mass of H=1 P. -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From nakhmans at physics.rutgers.edu Fri Jan 28 20:48:19 2005 From: nakhmans at physics.rutgers.edu (Serge Nakhmanson) Date: Fri, 28 Jan 2005 14:48:19 -0500 Subject: [Pw_forum] on variable cell optimization In-Reply-To: <200501281854.48067.giannozz@nest.sns.it> References: <200501280937.24996.giannozz@nest.sns.it> <41FA613E.2000907@physics.rutgers.edu> <200501281854.48067.giannozz@nest.sns.it> Message-ID: <41FA9703.8000704@physics.rutgers.edu> -----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Paolo Giannozzi wrote: > On Friday 28 January 2005 16:58, Serge Nakhmanson wrote: > > >> Entering Dynamics; it = 28 time = 0.00131 pico-seconds >>[...] >>Nothing is moving, nothing is changing. > > > in 1.31 fs very little is happening, for sure > > Dear Paolo, Thank you very much for your advice. I understand now what I did wrong. I did not realize that a timestep is actually attached to a vc-relax calculation (when I do fixed volume relax there is no timestep attached to it). I thought dt has to be set only if I do md or vc-md. A timestep of ~ 0.05 fs is surely too small. >>Or is my cell too heavy (see below)? > > > you used the default value for the time step (1 a.u.=0.0484fs): it is > way too small. There shouldn't be a default value for the time step > in the first place. There is one for the cell mass, and it should be good > for most purposes. Then I was a bit confused by the documentation. This is what is written it INPUT_PW: wmass REAL ficticious cell mass for variable-cell md simulations - From this I assumed that there is no default for wmass and I do have to set it something. > >>BTW, what is the UMA unit ( cell mass = 36.00000 UMA )? > > > atomic mass units, I guess: mass of H=1 > Shouldn't we call it AMU or AUM then? :) S. - -- ****************************************************************************** Serge M. Nakhmanson phone: +1 (732) 445-4603 Postdoctoral RA fax: +1 (732) 445-4400 Department of Physics & Astronomy Rutgers, The State University of New Jersey 136 Frelinghuysen Road nakhmans at physics.rutgers.edu Piscataway, NJ 08854-8019 http://www.physics.rutgers.edu/~nakhmans/ My GnuPG public key is here: http://www.physics.rutgers.edu/~nakhmans/PGP/nakhmans_pubkey_current.asc ****************************************************************************** -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.2.1 (GNU/Linux) Comment: Using GnuPG with Thunderbird - http://enigmail.mozdev.org iD8DBQFB+pcDS2Ygfv2TcL8RAnKCAJ938kGhfdBVcusZydznslomjqXmfQCcDKvl I0WD+DS6w3IfsHO8lMuBPbk= =vR87 -----END PGP SIGNATURE----- From sunsr at ihep.ac.cn Mon Jan 31 08:38:11 2005 From: sunsr at ihep.ac.cn (Sun ShaoRui) Date: Mon, 31 Jan 2005 15:38:11 +0800 Subject: [Pw_forum] the negative phonon mode of ZnS In-Reply-To: <20050129063721.1321.31550.Mailman@democritos.sissa.it> References: <20050129063721.1321.31550.Mailman@democritos.sissa.it> Message-ID: <20050131073621.M62999@ihep.ac.cn> Dear all: I have calculated the phonon of ZnS with zincblende structure under anbient condition, and I get the pseudopotentials from the pwscf web page. For the gamma point, the result seems right, but fro the X point, there are some negative frequency modes in the output file. The pw input file is shown as follows: ----------------------------------------------------------------------------- ---------------- &CONTROL calculation = 'phonon', restart_mode = 'from_scratch', ndr = 51, ndw = 51, nstep = 500, iprint = 10, tprnfor = .TRUE., dt = 5.0d0, etot_conv_thr = 1.d-9, forc_conv_thr = 1.d-4, pseudo_dir = '/home/wien2k/pw/pseudo', outdir = '/home/wien2k/pwwork/ZnS' prefix = 'ZnS-X' / &SYSTEM ibrav = 2, celldm(1) = 10.231926, nat = 2, ntyp = 2, ecutwfc = 20.0, smearing = 'f-d' nspin = 1, / &ELECTRONS mixing_beta = 0.7, conv_thr = 1.0d-8, / &phonon xqq(1)=1.0, xqq(2)=0.0, xqq(3)=0.0 / ATOMIC_SPECIES S 32.0d0 S.pbe-van_bm.UPF Zn 65.4d0 Zn.pbe-van.UPF ATOMIC_POSITIONS (alat) Zn 0.0000 0.0000 0.0000 1 1 1 S 0.2500 0.2500 0.2500 1 1 1 K_POINTS automatic 8 8 8 1 1 1 ****************************************** And the ph input file is shown as follows: ******************************************* phonons of ZnS at X &inputph tr2_ph=1.0d-14, prefix='ZnS-X', amass(1)=65.39, amass(2)=32.066, outdir='/home/wien2k/pwwork/ZnS/', fildyn='ZnS-X.dyn', / 1.0 0.0 0.0 ********************************************************* The phonon mode list in the ph output program is shown as follows: ************************************************************************** omega( 1) = -32.553715 [THz] = -1085.882263 [cm-1] omega( 2) = -32.447538 [THz] = -1082.340572 [cm-1] omega( 3) = -32.447538 [THz] = -1082.340572 [cm-1] omega( 4) = 10.118904 [THz] = 337.532556 [cm-1] omega( 5) = 10.118904 [THz] = 337.532556 [cm-1] omega( 6) = 10.391189 [THz] = 346.615057 [cm-1] ************************************************************************** I am puzzled about the three negative frequency modes for the stable state. I also tried to use other kinds of pseudopotentials which are produced by the fhi98PP and uspp, respectively, and increase the energy cut-off to 60 Ry.. But all the results are similar. I think for the stable crystal system, all the phonon mode should not be negative. From the former discussion, somebody have talked about the reason about the negative mode, and I have tried to consider that in my computation. Who could give me some suggestions and comments? Best regards! Shaorui Sun From bth20 at cam.ac.uk Mon Jan 31 13:34:12 2005 From: bth20 at cam.ac.uk (Ben Hope) Date: Mon, 31 Jan 2005 12:34:12 -0000 Subject: [Pw_forum] Constrained VC relaxation In-Reply-To: Message-ID: > I would like to perform a vc-relax calculation which only relaxes in one > dimension, keeping the other two fixed. > > Would anybody be able to help here? Does the lack of replies indicate that this is not possible with pwscf? This would seem to be quite a significant disadvantage for the code when using it to study 1-dimensional systems. Best Ben From giannozz at nest.sns.it Mon Jan 31 14:55:01 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Mon, 31 Jan 2005 14:55:01 +0100 Subject: [Pw_forum] on variable cell optimization In-Reply-To: <41FA9703.8000704@physics.rutgers.edu> References: <200501281854.48067.giannozz@nest.sns.it> <41FA9703.8000704@physics.rutgers.edu> Message-ID: <200501311455.01869.giannozz@nest.sns.it> On Friday 28 January 2005 20:48, Serge Nakhmanson wrote: > Then I was a bit confused by the documentation. This is what is > written it INPUT_PW: > > wmass REAL > ficticious cell mass for variable-cell md simulations > > - From this I assumed that there is no default for wmass and I do > have to set it something. the documentation on variable-cell calculation is rather poor, because nobody seems to use variable-cell, or nobody using it seems to be able to or willing to write better documentation > > atomic mass units, I guess: mass of H=1 > Shouldn't we call it AMU or AUM then? :) I guess so Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From giannozz at nest.sns.it Mon Jan 31 15:05:57 2005 From: giannozz at nest.sns.it (Paolo Giannozzi) Date: Mon, 31 Jan 2005 15:05:57 +0100 Subject: [Pw_forum] Constrained VC relaxation In-Reply-To: References: Message-ID: <200501311505.57910.giannozz@nest.sns.it> On Monday 31 January 2005 13:34, Ben Hope wrote: > Does the lack of replies indicate that this is not possible with > pwscf? it indicates that nobody knows the answer, or that nobody who knows the answer is taking the time to answer. I have never heard that constrained variable-cell relaxation is implemented, but this is more or less all I know. > This would seem to be quite a significant disadvantage for the > code when using it to study 1-dimensional systems. if you implement it, the disadvantage will be removed Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy From nakhmans at physics.rutgers.edu Mon Jan 31 19:05:07 2005 From: nakhmans at physics.rutgers.edu (Serge Nakhmanson) Date: Mon, 31 Jan 2005 13:05:07 -0500 Subject: [Pw_forum] Constrained VC relaxation In-Reply-To: <200501311505.57910.giannozz@nest.sns.it> References: <200501311505.57910.giannozz@nest.sns.it> Message-ID: <41FE7353.4030305@physics.rutgers.edu> -----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Dear Ben and Paolo, I don't know the exact answer either, but here are my two cents. Below is a copy of my e-mail to Carlo and his reply. This was a private (i.e., not via forum) communication. I asked Carlo about a possibility of simulating pseudomorphic growth in a single run. Carlo's general answer was that it is not possible but you can use certain tricks to speed up your fixed volume calculations. On a personal note, I would add that I care greatly about vc-relaxations of both pseudomorphic (constrained) and "general" type. I'm currently doing some vc-relaxations of polymer crystals with PWscf 2.1.2 and with Paolo's help they start to make sence. I think that such calculations will be a good test for PWscf vc-relax capabilities and fine tuning because these systems are very anisotropic (floppy in x and y, and rigid in z directions). I'm not sure, though, that I'm quite ready to hack into the code just yet (which is a question of available time and not lack of desire). WBW, Serge > Dear Serge, > > the procedure of restricting the forces to the [001] direction will not work because > the cell (which is moved according to the stress tensor) will still be free to deform. > I think that the only thing you can do is to perform several (6-8 points should be > enough) structural relaxations for different values of c. > > If you do this with the BFGS, consider that the approximate inverse hessian matrix > obtained in the previous relaxation can be used as starting guess for the new one. This > should considerably speed-up the convergence. To do this you have to go in the outdir. > There you will find a file "old_prefix.hess_out" (old_prefix is the prefix of the old > relaxation). Change it to "new_prefix.hess_in" (new_prefix is the prefix of the new > relaxation). The program will automatically look for this file in the outdir and will > read it if present. > > Good luck, > > carlo > > Serge Nakhmanson wrote: > >> -----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 >> >> Dear Carlo, >> >> I apologize for contacting you directly, but I have a small question that is probably >> not interesting to the rest of the forum members and I hope you can help me out. If >> you remember I was doing some calculations of pseudomorphically grown films when the >> "in plane" lattice const (a) of my (tetragonal) system are fixed and the [001] >> lattice const (c) needs to be relaxed. I was doing a series of runs with various >> fixed c and then using equations of state to find the c corresponding to the minimum >> energy. This technique is precise but requires a lot of work, which is OK for smaller >> systems and a real pain for large ones. I'm wondering if in the latter case I could >> do a single "vc-relax" simulation? If in my input file I restrict my forces to [001] >> direction only (by placing 0 0 1 after x y z coords of every atom) will this >> automatically constrain the x and y dimensions of my cell during the variable-cell >> relaxation? I would really appreciate your advice here. Of course, if you know a >> better way to do what I need to do, I would be very thankful if you show me how to do >> this. >> >> Thanks, >> >> Serge Paolo Giannozzi wrote: > On Monday 31 January 2005 13:34, Ben Hope wrote: > > >> Does the lack of replies indicate that this is not possible with pwscf? > > > it indicates that nobody knows the answer, or that nobody who knows the answer is > taking the time to answer. I have never heard that constrained variable-cell relaxation > is implemented, but this is more or less all I know. > > >> This would seem to be quite a significant disadvantage for the code when using it to >> study 1-dimensional systems. > > > if you implement it, the disadvantage will be removed > > Paolo > - -- ****************************************************************************** Serge M. Nakhmanson phone: +1 (732) 445-4603 Postdoctoral RA fax: +1 (732) 445-4400 Department of Physics & Astronomy Rutgers, The State University of New Jersey 136 Frelinghuysen Road nakhmans at physics.rutgers.edu Piscataway, NJ 08854-8019 http://www.physics.rutgers.edu/~nakhmans/ My GnuPG public key is here: http://www.physics.rutgers.edu/~nakhmans/PGP/nakhmans_pubkey_current.asc ****************************************************************************** -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.2.1 (GNU/Linux) Comment: Using GnuPG with Thunderbird - http://enigmail.mozdev.org iD8DBQFB/nNSS2Ygfv2TcL8RAj/vAJ4zWMwTbt4W3AoU0wEkkuT+6td7XACeNBil Tyh0Hp7oSRp8MwYtW012LeI= =+WEI -----END PGP SIGNATURE----- From yonasb at yahoo.com Mon Jan 31 20:34:05 2005 From: yonasb at yahoo.com (Yonas Abraham) Date: Mon, 31 Jan 2005 11:34:05 -0800 (PST) Subject: [Pw_forum] not enough bands Message-ID: <20050131193405.5499.qmail@web60806.mail.yahoo.com> Hi, I am trying to generate stm image using pwscf and I am getting this " not enough bands" error. I run scf and nscf calculations with out any problem. here is some of the information the pp code spites out just before it died. ++ nbndx = 90 nbnd = 90 natomwfc = 130 npwx = 2730 nelec = 180.00 nkb = 260 ngl = 9576 Calling punch_plot, plot_num = 5 workfunction = 4.5706 +- 0.3566 eV without exchcorr = 5.6021 +- 0.0486 eV Work function written on file workf Planar mean charge written on file charge Use the true wfcs Sample bias = -1.0000 eV %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from stm : error # 1 not enough bands %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ========== is this mean that I have to have some more empty bands? thanx --yonas From eyvaz_isaev at yahoo.com Mon Jan 31 21:48:41 2005 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Mon, 31 Jan 2005 12:48:41 -0800 (PST) Subject: [Pw_forum] not enough bands In-Reply-To: <20050131193405.5499.qmail@web60806.mail.yahoo.com> Message-ID: <20050131204841.58720.qmail@web60306.mail.yahoo.com> Hi, Yes, I think so. Probably you study a semiconductor. You have 180 electrons, and 90 bands. According to the code you should have at least (nband+2) or more bands. Bests Eyvaz. --- Yonas Abraham wrote: > Hi, > > I am trying to generate stm image using pwscf and I > am > getting this " not enough bands" error. > > I run scf and nscf calculations with out any > problem. > here is some of the information the pp code spites > out > just before it died. > > ++ > nbndx = 90 nbnd = 90 natomwfc = > 130 > npwx = 2730 > nelec = 180.00 nkb = 260 ngl = > 9576 > > > > Calling punch_plot, plot_num = 5 > > > > workfunction = 4.5706 +- 0.3566 eV > without exchcorr = 5.6021 +- 0.0486 eV > > > > Work function written on file workf > Planar mean charge written on file charge > Use the true wfcs > Sample bias = -1.0000 eV > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from stm : error # 1 > not enough bands > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > ========== > > is this mean that I have to have some more empty > bands? > > thanx > --yonas > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________ Do you Yahoo!? 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