[Pw_forum] Davidson diagonalization with overlap
Dear Qianqian, Your atomic coordinate could be one of the reasons you are not getting the diagonal matrix! So you better send your input file completely, however sometimes if there is not a segmentation fault, changing diagonalization to ?cg? might solve the problem. Best, Hadi. From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Qianqian Wang Sent: 06 May 2014 01:21 To: pw_forum at pwscf.org Subject: [Pw_forum] Davidson diagonalization with overlap Hi, All users, I calculated a Ca-Si-O system. After vcrelax, I put one hydrogen into it and want to find a proper position for hydrogen in this system. But mostly, the jobs stopped at "Davidson diagonalization with overlap". I couldn't find the problem. Sometimes, it can run properly, but mostly, I couldn't get the proper results. Maybe, the initial hydrogen positions are not good enough, but how can I get the proper results? This is the input file: calculation = 'relax' , outdir = '/home/xxx' , pseudo_dir = '/home/xxx' , prefix = 'r1' , etot_conv_thr = 1.0D-4 , forc_conv_thr = 1.0D-3 , nstep = 500 , tstress = .true. , tprnfor = .true. , / ibrav = 0, nat = 29, ntyp = 4, tot_charge = +1 , ecutwfc = 45.D0 , ecutrho = 450.D0 , occupations = 'smearing' , degauss = 0.02 , smearing = 'methfessel-paxton' , nspin = 1 , noncolin = .false. , exxdiv_treatment = 'gygi-baldereschi' , / electron_maxstep = 500, scf_must_converge = .true. , conv_thr = 1.D-6 , mixing_beta = 0.3 , / ion_dynamics = 'bfgs' , / cell_dynamics = 'bfgs' , press = 0 , / CELL_PARAMETERS angstrom 5.1016562310.00.0 0.0 11.2966859 0.0 0.00.06.787044 ATOMIC_SPECIES Thank you very much! -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140506/45a20b4e/attachment.html
[Pw_forum] Davidson diagonalization with overlap
Hi, All users, I calculated a Ca-Si-O system. After vcrelax, I put one hydrogen into it and want to find a proper position for hydrogen in this system. But mostly, the jobs stopped at "Davidson diagonalization with overlap". I couldn't find the problem. Sometimes, it can run properly, but mostly, I couldn't get the proper results. Maybe, the initial hydrogen positions are not good enough, but how can I get the proper results? This is the input file: calculation = 'relax' , outdir = '/home/xxx' , pseudo_dir = '/home/xxx' , prefix = 'r1' , etot_conv_thr = 1.0D-4 , forc_conv_thr = 1.0D-3 , nstep = 500 , tstress = .true. , tprnfor = .true. , / ibrav = 0, nat = 29, ntyp = 4, tot_charge = +1 , ecutwfc = 45.D0 , ecutrho = 450.D0 , occupations = 'smearing' , degauss = 0.02 , smearing = 'methfessel-paxton' , nspin = 1 , noncolin = .false. , exxdiv_treatment = 'gygi-baldereschi' , / electron_maxstep = 500, scf_must_converge = .true. , conv_thr = 1.D-6 , mixing_beta = 0.3 , / ion_dynamics = 'bfgs' , / cell_dynamics = 'bfgs' , press = 0 , / CELL_PARAMETERS angstrom 5.1016562310.00.0 0.0 11.2966859 0.0 0.00.06.787044 ATOMIC_SPECIES Thank you very much! -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140506/99ee91b5/attachment.html
[Pw_forum] Davidson diagonalization with overlap
Dear Cao The link refers to a prehistoric version of pw and seems to have nothing to do with your problem... I cannot say more without looking at your input file. Giuseppe On Tuesday 15 November 2011 15:24:24 Cao TF wrote: > Dear Giuseppe Mattioli > Thank you very much for your kind replay . When I relax the > structure, the calculation process stops here iteration # 4 ecut= > 30.00 Ry beta=0.70 Davidson diagonalization with overlap. And I google > it and have found this > http://www.democritos.it/pipermail/pw_forum/2003-June/000374.html. I can > not fully understand it, so it appears to me that there in a problem in my > calculation. -- - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ? ? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ? ? ?E-mail:
[Pw_forum] Davidson diagonalization with overlap
Dear Giuseppe Mattioli Thank you very much for your kind replay . When I relax the structure, the calculation process stops here iteration # 4 ecut=30.00 Ry beta=0.70 Davidson diagonalization with overlap. And I google it and have found this http://www.democritos.it/pipermail/pw_forum/2003-June/000374.html. I can not fully understand it, so it appears to me that there in a problem in my calculation. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2015/c1c21fea/attachment-0001.htm
[Pw_forum] Davidson diagonalization with overlap
Dear QE users I am relaxing the structure of graphene with hydrogen adsorbed on it. But in iteration there is " Davidson diagonalization with overlap". What can be the reasons? And how to solve it . Any suggestions will be appreciated. Here is part of the out file: Writing output data file graphene.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 127989.94 secs per-process dynamical memory: 116.7 Mb Self-consistent Calculation iteration # 1 ecut=30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 129567.23 secs total energy = -1141.65432551 Ry Harris-Foulkes estimate = -1141.65612583 Ry estimated scf accuracy< 0.00636573 Ry iteration # 2 ecut=30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 2.0 total cpu time spent up to now is 130246.48 secs total energy = -1141.65417045 Ry Harris-Foulkes estimate = -1141.65465073 Ry estimated scf accuracy< 0.00113580 Ry iteration # 3 ecut=30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-07, avg # of iterations = 2.7 total cpu time spent up to now is 131108.66 secs total energy = -1141.65435750 Ry Harris-Foulkes estimate = -1141.65436350 Ry estimated scf accuracy< 0.2145 Ry iteration # 4 ecut=30.00 Ry beta=0.70 Davidson diagonalization with overlap -- == T.F.Cao DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2015/efdc5192/attachment.htm
[Pw_forum] Davidson diagonalization with overlap
Dear Cao Why do you think that this is a problem? "Davidson" is the standard diagonalization algorithm of electronic degrees of freedom... I suggest accurate reading of the QE manual... HTH Giuseppe On Tuesday 15 November 2011 09:14:45 Cao TF wrote: > Dear QE users > I am relaxing the structure of graphene with hydrogen adsorbed on > it. But in iteration there is " Davidson diagonalization with overlap". > What can be the reasons? And how to solve it . Any suggestions will be > appreciated. Here is part of the out file: > Writing output data file graphene.save > NEW-OLD atomic charge density approx. for the potential > > total cpu time spent up to now is 127989.94 secs > > per-process dynamical memory: 116.7 Mb > > Self-consistent Calculation > > iteration # 1 ecut=30.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 1.00E-06, avg # of iterations = 4.0 > > total cpu time spent up to now is 129567.23 secs > > total energy = -1141.65432551 Ry > Harris-Foulkes estimate = -1141.65612583 Ry > estimated scf accuracy< 0.00636573 Ry > > iteration # 2 ecut=30.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 1.58E-06, avg # of iterations = 2.0 > > total cpu time spent up to now is 130246.48 secs > > total energy = -1141.65417045 Ry > Harris-Foulkes estimate = -1141.65465073 Ry > estimated scf accuracy< 0.00113580 Ry > > iteration # 3 ecut=30.00 Ry beta=0.70 > Davidson diagonalization with overlap > ethr = 2.83E-07, avg # of iterations = 2.7 > > total cpu time spent up to now is 131108.66 secs > > total energy = -1141.65435750 Ry > Harris-Foulkes estimate = -1141.65436350 Ry > estimated scf accuracy< 0.2145 Ry > > iteration # 4 ecut=30.00 Ry beta=0.70 > Davidson diagonalization with overlap > -- > == > T.F.Cao DFT and phonon physics > == > Add: Research Laboratory for Computational Materials Sciences, > Instutue of Solid State Physics,the Chinese Academy of Sciences, > P.O.Box 1129, Hefei 230031, P.R.China > Tel: 86-551-5591464-326(office) > Fax: 86-551-5591434 -- - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ? ? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ? ? ?E-mail:
