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

[dv009200 at fh-muenster.de]

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 <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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