Dear Iurii, thanks for the info! You can look in the original paper by P. Bloechl: PRB 49, 16223-16233(1994) (http://prb.aps.org/abstract/PRB/v49/i23/p16223_1).
Best regards, Maxim. 2011/3/15 Iurii TIMROV <iurii.timrov at polytechnique.edu> > Dear Maxim, Dear All, > > > 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 ) > > > > These lines are present in PW/input.f90 of espresso-4.2.1 > > In espresso-4.3a you will find somewhat different: > > ! replace "errore" with "infomsg" in the next line if you really want > ! to perform a calculation with forces using tetrahedra > ! > IF( lforce ) CALL errore( 'iosys', & > 'force calculation with tetrahedra not recommanded: use smearing',1) > > > 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). > > Could you recommend some paper where this statement was > mentioned/discussed/proved? Thanks! > > Best regards, > Iurii Timrov > > > Iurii TIMROV > Doctorant (PhD student) > Laboratoire des Solides Irradies > Ecole Polytechnique > F-91128 Palaiseau > +33 1 69 33 45 08 > timrov at theory.polytechnique.fr > > _______________________________________________ > 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. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110315/12e4931e/attachment.htm
