[Pw_forum] smearing

[Alexander G. Kvashnin]

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


-- 
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
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