Are you referring to H pseudopotentials with fractional charge, used to saturate bonds? They aren't "true" pseudopotentials actually. Some explanations here:
https://www.mail-archive.com/[email protected]/msg35407.html Paolo On Mon, May 13, 2019 at 11:26 AM Felix Mayr <[email protected]> wrote: > Dear qe-users, > > I'm running slab calculations of polar surfaces and I am currently using > some old pz-pseudopotentials ("recommended" in an old post on this list) > with fractional charges for saturating the bottom layer of the slab > together with the PSlibrary-PAW-potentials. While this approach is > validated by the fact that it reproduces a reasonable electronic > structure, I am still a little bugged by the fact that this PPs are > basically just there and I can't reproduce them. A while ago, I tried > creating some ld.x-input files but didn't figure out how to specify the > fractional charges; however I successfully created some PPs for > dSCF-bonding-energy-simulation. So: does anyone have a working > (ld1.x)recipe for creating such PPs or has any hints on input-file > generation? > > Best Regards > -- > > Felix Mayr, B.Sc. > research assistant > > Technical University of Munich > Department of Electrical and Computer Engineering > Simulation of Nanosystems for Energy Conversion > > Arcisstraße 21 > 80333 Munich, Germany > > email: [email protected] > _______________________________________________ > 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 -- 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
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