[QE-users] Regarding "occupations" keyword in input file

[Mohad Abbasnejad]

Dear QE users,

Hello

I have a general question.
My structure is Mott hubbard and has a band gap of about 2 eV. It is also
antiferromagnetic in its ground state.
I can obtain antiferromagnetic state and the desired band gap with hubbard
parameters by both ways:
occupations: smearing
occupations: fixed
A) I am wondering whether these occupations can have effect on the phonon
frequencies?
B) When is it preferable to use occupation fixed in our calculations?

Any help would be appreciated.
Thanks in advance.

Regards,
Mohaddeseh

-- 
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Mohaddeseh Abbasnejad,
Assistant Professor of Physics,
Faculty of Physics,
Shahid Bahonar University of Kerman,
Kerman, Iran
P.O. Box 76169-133
Tel: +98 34 31322199
Fax: +98 34 33257434
Cellphone: +98 917 731 7514
E-Mail:     mohaddeseh.abbasnejad at gmail.com
Website:  academicstaff.uk.ac.ir/moabbasnejad
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