[QE-users] Regarding pseudo-hydrogen pseudopotentoal

[Giuseppe Mattioli]

Dear Abd-Elrahman Ali
The purpose of this mailing list is not to provide support to  
learning. If you cannot ask your questions to your supervisor you  
should look for quantum ESPRESSO tutorials in the “resources” section  
of the quantum-espresso.org site.
HTH
Giuseppe

Abd-Elrahman Ali <abdoalieng016 at gmail.com> ha scritto:

> 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
>>
>> ---------------------------------------------------------
>>
>>
>> _______________________________________________
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GIUSEPPE MATTIOLI
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