[Wien] XSPEC by using HF and TB-mBJ

[Peter Blaha]

Of course you have to increase   NBAND  in case.inhf when you calculate 
the eigenvectors for XANES (or in the last iteration).

It will make the hf step considerably more expensive.

Am 09.03.2023 um 12:03 schrieb 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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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