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
