[Pw_forum] How to generate core excited pseudopotentials

Karim Elgammal egkarim at gmail.com
Thu Oct 27 22:55:13 CEST 2016


On Thu, Oct 27, 2016 at 10:43 PM, Karim Elgammal <elgammal at kth.se> wrote:

> Dears;
> "sorry if this topic, maybe repeated"
> ​Maybe my question seems dump, but I was wanted to calculated the core -
> level shift following the example "CLS_FS". I am using the ONCV
> pseudopotentials for the scf calculation​, then it happens that we get
> interested in the core level shift, and according to the example readme, I
> need a "core-excited" pseudopotential which should be consistent with my
> already used ONCV PP here for example.
>
> Thus, I was wondering how to modify the ONCV PP to get a version which is
> core-excited?
>
> I had a look for the ld1.x utility, but it seems that it is to generate a
> pseudopotential from scratch, which is out of my expertise, didn't get
> which option is needed for core-excited as well.
>
>
> --
> Thank you and Best Regards;
> Yours;
> *Karim Elgammal*
> *K​TH​*
>



-- 
Thank you and Best Regards;
Yours;
*Karim Elgammal*
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