I did those pseudopotentials years ago starting from the attached one (a "true" H) and modifying the value of Z (the number after 'H' in the second row). The format should still be readable by QE, or it can be converted to UPF using the "ncpp2upf.x" utilit in upftools/. I don't know how well they work, though.
Paolo On Wed, Feb 20, 2019 at 9:52 PM <dv009...@fh-muenster.de> wrote: > Dear all, > > I'm trying to calculate II-VI semiconductor quantum dots. For this I want > to passivate the dangling bonds of the surface atoms with fake/fictional > hydrogenatoms that have an zval=0.5, 1.5 and 3.0. > > I already found the pseudopotentials for zval= 0.5 to 1.5 on the Quantum > Espresso website > ( > https://www.quantum-espresso.org/pseudopotentials/original-qe-pp-library/h > ). > > I want to know how I can generate such fake pseudopotentials by myself > (and for other functionals than the pz) with the ld1.x code? Can someone > provide me an example input file (for ld1.x)? I already tried to > reconstruct the pseudopotentials at the website with the ld1.x code but > failed to do so. > > Thanks and regards > > M.Sc. Dominik Voigt > PhD Student Münster University of Applied Sciences > Email: dv009...@fh-muenster.de > > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
H.vbc
Description: Binary data
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