<div dir="auto">Hello ,<div dir="auto">Good day for you.</div><div dir="auto">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 </div><div dir="auto">I tried to understand it from the website but still have misunderstand of most of parameters like smearing parameters and others </div><div dir="auto">I will study the metal-polymer interface </div><div dir="auto">Thanks in advance </div><div dir="auto">Abdelrahman Ali </div><div dir="auto"><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 15 Jun 2019, 1:49 pm mohaddeseh abbasnejad, <<a href="mailto:m.abbasnejad@gmail.com">m.abbasnejad@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Dominik,<br><div><br></div><div>Thank you so much for your kind reply.</div><div>Actually, I also need ultrasoft pseudopotential.</div><div>I will try generating it. and let you know if I could.</div><div><br></div><div>Regards,</div><div>Mohaddeseh</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Jun 15, 2019 at 3:58 PM <<a href="mailto:dv009200@fh-muenster.de" target="_blank" rel="noreferrer">dv009200@fh-muenster.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Mohaddeseh,<br>
<br>
you can generate such pseudopotentials by yourself with the help of the<br>
ld1.x code. Just specify the fractional charges of your fictional atoms<br>
with zed, zval and config (see also the input description for the ld1.x<br>
code). Below is a input file I used to generate a fictional H atom (norm<br>
conserving and for the pbe functional) with a fractional charge of 0.5.<br>
<br>
&input<br>
title='H'<br>
zed=0.5<br>
rel=0<br>
config='1s0.5'<br>
iswitch=3<br>
dft='PBE'<br>
/<br>
&inputp<br>
zval=0.5<br>
lpaw=.false.<br>
pseudotype=1 file_pseudopw='/home/Dominik/Desktop/PP/H.pbe-nc_0.5.UPF'<br>
lloc=0<br>
tm=.true.<br>
/<br>
1 1S 1 0 0.50 0.00 0.80 1.00 0.0<br>
<br>
But beware! I neverr really had the time to check the convergence and<br>
transferability and therefor can't give you a statement how good this<br>
pseudopotential is. Although the produced geometries and electronic<br>
structures were reasonable for my systems. For the generation of USPP and<br>
PAW pseudopotentials I ran into some errors which I weren't able to solve.<br>
So if you are generating some I would kindly ask you to keep me updated<br>
about that since I'm interested in how to do that as well?<br>
<br>
Best regards<br>
<br>
Dominik<br>
<br>
Dominik Voigt M.Sc.<br>
PhD Student<br>
University of applied sciences Münster<br>
Email: <a href="mailto:dv009200@fh-muenster.de" target="_blank" rel="noreferrer">dv009200@fh-muenster.de</a><br>
<br>
> Dear all,<br>
><br>
> Hello,<br>
><br>
> I was wondering if any one can help me in sharing pseudo-hydrogen<br>
> pseudopotential of charge 0.5 in PBE format or even other ones.<br>
> Any help would be highly appreciated.<br>
><br>
> Regards,<br>
> Mohaddeseh<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="m_-3523268928325763681gmail_signature">---------------------------------------------------------<br><br>Mohaddeseh Abbasnejad, <br>Assistant Professor of Physics,<br>Faculty of Physics,<br>Shahid Bahonar University of Kerman,<br>Kerman, Iran<br>P.O. Box 76169-133<br>Tel: +98 34 31322199<br>Fax: +98 34 33257434<br>Cellphone: +98 917 731 7514<br>E-Mail: <a href="mailto:m.abbasnejad@gmail.com" target="_blank" rel="noreferrer">m.abbasnejad@gmail.com</a><br>Website: <a href="http://academicstaff.uk.ac.ir/moabbasnejad" target="_blank" rel="noreferrer">academicstaff.uk.ac.ir/moabbasnejad</a> <br><br>---------------------------------------------------------<br><br><br></div>
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