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 ---------------------------------------------------------
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