[Pw_forum] smearing

[Максим Попов]

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
> ------------------------------
>
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>


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