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 <[email protected]> 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, <[email protected]>
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 <[email protected]> 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: [email protected]
> 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: [email protected]
Website: academicstaff.uk.ac.ir/moabbasnejad
---------------------------------------------------------
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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <[email protected]>
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