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
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 wrote:
> Why do you runx aim -up
> Did you do Li2S spinpolarized ??
>
> Look at the bottom of case.outputaim
>
>
>
Why do you runx 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
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
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