[Wien] Bader charge analysis

[Peter Blaha]

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
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