From: yumin qian <[email protected]> >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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110418/3080d73a/attachment-0001.htm
