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 <E-Mail%3Ayuminqian 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 <E-Mail%3Ayuminqian 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 <E-Mail%3Ayuminqian 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/20110418/086108d0/attachment.htm