[QE-users] Generating fractional charged hydrogen PPs

[Paolo Giannozzi]

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/users@lists.quantum-espresso.org/msg35407.html

Paolo

On Mon, May 13, 2019 at 11:26 AM Felix Mayr <felix.mayr at tum.de> 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: felix.mayr at tum.de
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-- 
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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