Hi,
________________________________ From: yumin qian <[email protected]> 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110418/8bac794c/attachment.htm
