[Wien] Bader charge analysis

[shamik chakrabarti]

Yes Sir. I have done spin polarized calculation of Li2S for achieving
voltage by comparing its energy to other reaction's bi-product.

On Sun, 5 Mar 2023 at 22:13, Peter Blaha <peter.blaha at tuwien.ac.at> wrote:

> Why do you run    x aim -up
> Did you do Li2S spinpolarized ??
>
> Look at the bottom of case.outputaim
>
>
> Am 04.03.2023 um 08:40 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >                                 I want to calculate Bader charge for Li
> > in Li2S. In order to do so I have created case.inaim and rum x aim -up.
> > After that I have run extractaim_lapw  case.outputaim. However, I am not
> > able to identify the charge from the output files.
> > I am sending the  input & output files here with this email.
> >
> > 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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> --
> --------------------------------------------------------------------------
> 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
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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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