> occupations='tetrahedra', Have you changed this to "smearing" and related keywords?
Eyvaz. ________________________________ From: yumin qian <[email protected]> To: PWSCF Forum <pw_forum at pwscf.org> Sent: Mon, April 18, 2011 4:15:24 PM Subject: Re: [Pw_forum] Prolems with tetrahedra method Thanks for your reply I have change the calculation='scf' but it still the same. why ? 2011/4/18 Eyvaz Isaev <eyvaz_isaev at yahoo.com> Well, you are wrong. k-points generated by kvecs_FS.x can not be used for scf calculation. They are designed for nscf calculations (to map the Fermi surface), given in units of 2\pi/a and are Cartesian. > >Bests, >Eyvaz. > > > > ________________________________ >From: yumin qian <yuminqian at gmail.com> >To: PWSCF Forum <pw_forum at pwscf.org> >Sent: Mon, April 18, 2011 3:12:26 PM >Subject: Re: [Pw_forum] Prolems with tetrahedra method > > > >Dear Eyvaz Isaev > >This is the input file. > > &control > calculation='scf' > restart_mode='from_scratch', > pseudo_dir = '/home1/ymqian/soft/pwscf/psudo', > outdir='./scfx' > prefix='NaR', > tstress = .true. > / > &system > ibrav = 7, celldm(1) =7.767722331091487, celldm(3)=3.564658800632527, > nat= 7, ntyp= 4, nbnd=60 > ecutwfc = 45.0, ecutrho = 400.0 > occupations='tetrahedra', > nspin=1, > / > &electrons > diagonalization='david' > conv_thr = 1.0e-7 > mixing_beta = 0.7 > / >ATOMIC_SPECIES >Na 22.98977 Na.pbe-sp-van_ak.UPF >Fe 55.845 Fe.pbe-sp-van.UPF >Se 78.96 Se.pbe-van.UPF >O 15.9994 O.pbe-van_ak.UPF >ATOMIC_POSITIONS {crystal} >Na 0.500 0.500 0.1636801516544324 >Na 0.000 0.000 0.3363198483455676 >Fe 0.500 0.000 0.0000000000000000 >Fe 0.000 0.500 0.0000000000000000 >Se 0.000 0.000 0.1090917831789682 >Se 0.500 0.500 0.3909082168210318 >O 0.500 0.500 0.0000000000000000 >K_POINTS {crystal} > 729 > 0.000000 0.000000 0.000000 1.00 > 0.000000 0.000000 0.125000 1.00 > 0.000000 0.000000 0.250000 1.00 > 0.000000 0.000000 0.375000 1.00 > 0.000000 0.000000 0.500000 1.00 > 0.000000 0.000000 0.625000 1.00 > 0.000000 0.000000 0.750000 1.00 > 0.000000 0.000000 0.875000 1.00 > 0.000000 0.000000 1.000000 1.00 > .............................. > >2011/4/18 Eyvaz Isaev <eyvaz_isaev at yahoo.com> > > >>From: yumin qian <yuminqian at gmail.com> >> >> >>>what I mean is when I use the kvec_FS.x to generate the k-points and add the >>>k-points to the the >input file for the nscf calculation >> >> >I run the pw.x the output give >> >>> fro/m tetrahedra : error # 1 >> >>> cannot remap grid on k-point list >> >> >>Please submit your input file. >> >> >>>For example, to calculate electron-phonon coupling coefficient, for isolated >>>systems, etc., etc., >>> >> >> >>>There are so many case that you can't use tetrahedra method, or can you tell >>>me >>>for which case >that the tetrehedra method can be used safely?. >> >>For total DOS calculations. >> >>Bests, >>Eyvaz. >> >> >> >>2011/4/18 Eyvaz Isaev <eyvaz_isaev at yahoo.com> >> >>Hi, >>> >>> >>> >>> ________________________________ From: yumin qian <yuminqian at gmail.com> >>> >>>1>I can not calculated projected density of state (PDOS) with projwfc.x . >>> >>>> from projwfc : error # 239 >>>> reading inputpp namelist >>> >>>Something is wrong in your inputpp file. Please check it carefully. In PDOS >>>calculations tetrahedra is not implemented/allowed. >>> >>> >>>2> When I use the kvecs_FS.x to generate the k-points for the nscf >>>calculation, the output return : >>> >>>> from tetrahedra : error # 1 >>>> cannot remap grid on k-point list >>> >>>I can not understand this, because kvecs_FS is not related with any >>>program, in >>>particular, to tetrahedra, who complains. >>> >>> >>>>I find that not all of the generated k-points are within the first >>>>Brillouin >>>>zone, is there any one tell >me what is the problem? >>> >>>These k-vectors are distributed over the full BZ, not only in the first BZ. >>> >>> >>>>another quesiton, I think that tetrahedra method can not be used in every >>>>case >>>>in PWSCF, except >for the force calculation that tetrahedra method may >>>>cause >>>>prolems, who can tell me, where we >can not use tetrahedra method >>> >>>For example, to calculate electron-phonon coupling coefficient, for isolated >>>systems, etc., etc., >>> >>> >>>Bests, >>>Eyvaz. >>> >>>------------------------------------------------------------------- >>>Prof. Eyvaz Isaev, >>>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, >>>Sweden >>> >>>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, >>>Russia, >>> >>>isaev at ifm.liu.se, eyvaz_isaev at yahoo.com >>> >>> >>> >>>_______________________________________________ >>>Pw_forum mailing list >>>Pw_forum at pwscf.org >>>http://www.democritos.it/mailman/listinfo/pw_forum >>> >>> >> >> >>-- >> >>Best Regards >>Sincerely Y. M. Qian (???) >>Laboratory of Condensed Matter Theory and Materials Computation >>Institute of Physics(IOP), Chinese Academy of Sciences(CAS) >>Tel: + 8610 8264 9827 >>E-Mail: yuminqian at gmail.com >>P.O.Box 603 Beijing 100190 >>China >> >>_______________________________________________ >>Pw_forum mailing list >>Pw_forum at pwscf.org >>http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > >-- > >Best Regards >Sincerely Y. M. Qian (???) >Laboratory of Condensed Matter Theory and Materials Computation >Institute of Physics(IOP), Chinese Academy of Sciences(CAS) >Tel: + 8610 8264 9827 >E-Mail: yuminqian at gmail.com >P.O.Box 603 Beijing 100190 >China > >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > > -- Best Regards Sincerely Y. M. Qian (???) Laboratory of Condensed Matter Theory and Materials Computation Institute of Physics(IOP), Chinese Academy of Sciences(CAS) Tel: + 8610 8264 9827 E-Mail: yuminqian at gmail.com P.O.Box 603 Beijing 100190 China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110418/600bee2d/attachment-0001.htm
