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.bl...@tuwien.ac.at
<mailto:peter.bl...@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@zeus.theochem.tuwien.ac.at
<mailto:Wien@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.bl...@tuwien.ac.at <mailto:peter.bl...@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@zeus.theochem.tuwien.ac.at <mailto:Wien@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@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.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@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
