[QE-users] Regarding pseudo-hydrogen pseudopotentoal

[Abd-Elrahman Ali]

Hello ,
Good day for you.
I am a master degree student who start to deal with QE and I ask for a help
from anyone of you to help me in understanding meaning of each parameter of
the input file
I tried to understand it from the website but still have misunderstand of
most of parameters like smearing parameters and others
I will study the metal-polymer interface
Thanks in advance
Abdelrahman Ali


On Sat, 15 Jun 2019, 1:49 pm mohaddeseh abbasnejad, <m.abbasnejad at gmail.com>
wrote:

> 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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>>
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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
>
> ---------------------------------------------------------
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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