Dear all, When I used occupations='tetrahedra' in my scf calculation, everything was OK. And in another scf calculation I had the same error. I don't understand, why this error appear in one case and disappear in another. Can you explain me this situation, please? Thanks.
2011/3/15 ?????? ????? <max.n.popov at gmail.com> > Dear Peiman, > > yes, you can. In order to do so, one has to comment the following (two) > lines in PW/input.f90: > > IF( calculation /= 'nscf' ) CALL errore( 'iosys', & > 'tetrahedra should be used only for calculation of DOS', 1 ) > > and recompile the code again. > Mind, that 'tetrahedra' has to be used for DOS or SCF only, forces and > stresses are > not reliable it this case (they are not variational). > > Best regards, > Maxim. > > 2011/3/15 peyman amiri <amiri_physics at yahoo.com> > >> >> Dear all users >> Can i use " occupations='tetrahedra' " >> in my scf input file? i use this option and encounter with the message >> below: >> >> { from iosys : error # 1 >> tetrahedra should be used only for calculation of DOS} >> What is wrong? >> Thanks in advance >> ====================================== >> Peiman Amiri >> Computational Condensed Matter Research Lab >> Physics Department, Isfahan University of Technology, Iran >> >> Tel lab: +98 311 391 3733 Fax Office: +98311 391 3746 >> ------------------------------ >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > -- > Best regards, Max Popov > Ph.D. student > Materials center Leoben (MCL), Leoben, Austria. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Sincerely yours Alexander G. Kvashnin -------------------------------------------------------------------------------------------------------------------------------- Student Moscow Institute of Physics and Technology http://mipt.ru/ 141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia Junior research scientist Technological Institute for Superhard and Novel Carbon Materials http://www.ntcstm.troitsk.ru/ 142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia ================================================================ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110315/be781ac8/attachment.htm