When these are 2 independent calculations, the RMT can differ and the
optimal choice should be taken for each compound.
If you want to compare total energies (or maybe partial charges), the
RMTs must be identical.
Am 22.05.2022 um 16:22 schrieb shamik chakrabarti:
Dear Wien2k users,
I have a basic question regarding Rmt. Whether the
same element at different compounds can have different Rmt?
Looking forward to hearing from you.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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