[QE-users] Regarding pseudo-hydrogen pseudopotentoal

[dv009200 at fh-muenster.de]

Dear Mohaddeseh,

you can generate such pseudopotentials by yourself with the help of the
ld1.x code. Just specify the fractional charges of your fictional atoms
with zed, zval and config (see also the input description for the ld1.x
code). Below is a input file I used to generate a fictional H atom (norm
conserving and for the pbe functional) with a fractional charge of 0.5.

&input
title='H'
zed=0.5
rel=0
config='1s0.5'
iswitch=3
dft='PBE'
/
&inputp
zval=0.5
lpaw=.false.
pseudotype=1 file_pseudopw='/home/Dominik/Desktop/PP/H.pbe-nc_0.5.UPF'
lloc=0
tm=.true.
/
1 1S 1 0 0.50 0.00 0.80 1.00 0.0

But beware! I neverr really had the time to check the convergence and
transferability and therefor can't give you a statement how good this
pseudopotential is. Although the produced geometries and electronic
structures were reasonable for my systems. For the generation of USPP and
PAW pseudopotentials I ran into some errors which I weren't able to solve.
So if you are generating some I would kindly ask you to keep me updated
about that since I'm interested in how to do that as well?

Best regards

Dominik

Dominik Voigt M.Sc.
PhD Student
University of applied sciences Münster
Email: dv009200 at fh-muenster.de

> Dear all,
>
> Hello,
>
> I was wondering if any one can help me in sharing pseudo-hydrogen
> pseudopotential of charge 0.5 in PBE format or even other ones.
> Any help would be highly appreciated.
>
> Regards,
> Mohaddeseh
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