Dear Wien2k users,
I have simulated XANES of compounds by using both HF (alpha=0.05) &
TB-mBJ. The difference between two come in the following way;
(1) XSPEC using HF remain distributed up to 3 eV
(2) XSPEC using TB-mBJ remain distributed up to 16 eV
For both the cases, I have used Emax to 3 Ry durig x lapw1 (during running
XSPEC)
Looking forward to your comments/suggestions if any.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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