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
