Dear Wien2k users,
TB-mbj is used for simulating more accurate band
gap in comparison to that obtained in GGA+U approach. I think as the DOS is
more accurate, magnetic moment per atom should also be trusted. Is it so?
This question arise as I have obtained high spin configuration using GGA+U
while obtain low spin configuration using TB-mbj. Any comment on that?
Looking forward to your reply in this regard.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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