[QE-users] [QE users] Fake/Fictional Hydrogen Pseudopotential

[Paolo Giannozzi]

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 <dv009200 at 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: dv009200 at fh-muenster.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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