Dear Wien2k users,
If simulation of a material is to run with GGA+U
to get an approximate band gap, then *whether GGA+U or GGA* has to run as a
first step for running mbj?
As user guide says that we have to run a normal SCF prior to mbj, my
confusion is whether the normal SCF is to run with GGA or GGA+U if U is
mandatory for the material.
Looking forward to your response 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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