If you do it spin-polarized, create a proper case.inst file with
non-magnetic Li, Sb and O, and only Co should be magnetic.
instgen -ask
init -sp -b ...
Am 19.05.2022 um 10:56 schrieb shamik chakrabarti:
Dear Wien2k users,
I am trying to simulate the material as attached to
the email. I encountered Ghost Band error at the 2nd cycle. I have tried
to modify the case.in1 with the information obtained from case.scf2 up,
however without success. Please respond with the remedy.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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