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 >> > _______________________________________________ >> > Quantum ESPRESSO is supported by MaX ( >> www.max-centre.eu/quantum-espresso) >> > users mailing list [email protected] >> > https://lists.quantum-espresso.org/mailman/listinfo/users >> >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users >> > > > -- > --------------------------------------------------------- > > 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 > > --------------------------------------------------------- > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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