On Sat, 30 Jul 2022 at 23:09, shamik chakrabarti <shamik15041...@gmail.com> wrote:
> 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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