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

[dv009200 at fh-muenster.de]

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