[Wien] XSPEC by using HF and TB-mBJ

[shamik chakrabarti]

Ok Sir...thank you...I understand!

On Thu, 9 Mar 2023 at 21:46, Peter Blaha <peter.blaha at tuwien.ac.at> wrote:

> 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
> Phone: +43-1-58801-165300
> Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -------------------------------------------------------------------------
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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