Thanks a lot, this was exactly what I was looking for! Many thanks and best regards
Dominik > 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 <[email protected]> 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: [email protected] >> >> _______________________________________________ >> users mailing list >> [email protected] >> 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 > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
