[QE-users] Regarding pseudo-hydrogen pseudopotentoal

[mohaddeseh abbasnejad]

Dear Dominik,

Thank you so much for your kind reply.
Actually, I also need ultrasoft pseudopotential.
I will try generating it. and let you know if I could.

Regards,
Mohaddeseh

On Sat, Jun 15, 2019 at 3:58 PM <dv009200 at fh-muenster.de> wrote:

> 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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-- 
---------------------------------------------------------

Mohaddeseh Abbasnejad,
Assistant Professor of Physics,
Faculty of Physics,
Shahid Bahonar University of Kerman,
Kerman, Iran
P.O. Box 76169-133
Tel: +98 34 31322199
Fax: +98 34 33257434
Cellphone: +98 917 731 7514
E-Mail:     m.abbasnejad at gmail.com
Website:  academicstaff.uk.ac.ir/moabbasnejad

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