[Wien] XSPEC by using HF and TB-mBJ

[shamik chakrabarti]

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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