[Pw_forum] smearing

[Максим Попов]

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
>
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-- 
Best regards, Max Popov
Ph.D. student
Materials center Leoben (MCL), Leoben, Austria.
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