[QE-users] Core wavefunction

[Lorenzo Paulatto]

Hello,
If you want to do spectroscopy with the xspectra code, it does not work
like that. You do not need an all-electron pseudopotential, but a pseudo
generated with a 1s1 core.

-- 
Lorenzo Paulatto

On Fri, 31 May 2019, 07:35 emin klc, <klcmemin at gmail.com> wrote:

> Dear QE experts,
>
> I have tried to generate an Ga Pseudopotentials for theoretical
> spectroscopy by ld1.x.
> Firstly, I need to have all electron (AE) wave functions including 1s 2s
> 2p 3s 3p core states and valence states.
> I'm having some troubles since the output file (ld1.wfc)  only gives 2s 2p
> 3s 3p as a core states except for 1s, but which is important for K edge
> spectroscopy.
> I include below my input file for generating all electron wave functions.
>
> Could you say what is wrong with my input?
> -----------------------
> &input
>       title = 'Ga',
>       iswitch = 1,
>       rel = 1,
>       zed  = 31.0,
>       config = '[Ar] 4s2 4p1 3d10.0',
>       dft = 'PBE'
> ------------------------
>
> Mehmet Emin Kilic, PhD
>
>
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