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 -- --------------------------------------------------------- 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: [email protected] Website: academicstaff.uk.ac.ir/moabbasnejad ---------------------------------------------------------
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