Calculations of Solid Properties Using Wien2k Package
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Calculations of Solid Properties Using Wien2k Package

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[Wien] correct parameters for geometry optimization in magnetic states

Calculations of Solid Properties Using Wien2k Package :: WIEN2K ENVIRONMENT :: FROM MAILING LIST DISCUSSIONS

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[Wien] correct parameters for geometry optimization in magnetic states Empty [Wien] correct parameters for geometry optimization in magnetic states

Post by Algerien1970 Fri 29 May - 16:39

Dear wien2k users,

During the optimization for PM, FM and AFM states, ground state
energy diffrences are too small. For PM and FM calculations, space
group and number of k points are the same. But for AFM states, space
group and number of k points are different. So, how can I find
correctly the most stable magnetic states.

Thanks in advance,

******************************************************************
Prof. Dr. Selçuk KERVAN Prof. Dr. Selçuk KERVAN
Gazi Üniversitesi Gazi University
Polatlı Fen-Edebiyat Fakültesi Polatlı Science and Arts Faculty
Fizik Bölümü Department of Physics
06900 Polatlı 06900 Polatlı
ANKARA TÜRKİYE ANKARA TURKEY

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Date d'inscription : 2015-05-14

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