[Wien] Bader charge analysis

[Peter Blaha]

And, what is the magnetic moment of Li2S   ???

When should one do a spin-polarized calculation and when a 
non-spinpolarized one ???

PS: Your case.inaim is wrong. You are searching for critical points, but 
you do not calculate Bader volumes and charges. Read the UG.

Am 05.03.2023 um 18:07 schrieb 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 
> <mailto: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
>      >
>      > _______________________________________________
>      > Wien mailing list
>      > Wien at zeus.theochem.tuwien.ac.at
>     <mailto:Wien at zeus.theochem.tuwien.ac.at>
>      > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>     <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>      > SEARCH the MAILING-LIST at:
>     http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> 
>     -- 
>     --------------------------------------------------------------------------
>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>     Phone: +43-1-58801-165300
>     Email: peter.blaha at tuwien.ac.at <mailto:peter.blaha at tuwien.ac.at>   
>     WIEN2k: http://www.wien2k.at <http://www.wien2k.at>
>     WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at>
>     -------------------------------------------------------------------------
>     _______________________________________________
>     Wien mailing list
>     Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
>     http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>     <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>     SEARCH the MAILING-LIST at:
>     http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> 
> 
> 
> -- 
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-- 
--------------------------------------------------------------------------
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
-------------------------------------------------------------------------