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

[Nicola Marzari]

Dear Dominik,


not sure if someone has a ready to go generator of von barth car
pseudos into UPF - but if there is one (if not, see below), and
depending on how much time you want to devote to this, you could
try a mini-project on the best passivator possible - i.e.
generating a pseudopotential that has the smallest possible
influence on your system.

For this, you could play with valence and core radius of
a spherical Von Barth-Car pseudopotential, and make sure that
substituting a real group II or group VI atom with your passivator
creates the smallest force in the system (this is described, for
a different project, in Appendix D/page 257 of
http://hdl.handle.net/1721.1/28351)

Otherwise, the UPF format is described here
http://www.quantum-espresso.org/pseudopotentials/unified-pseudopotential-format

and you could use the same radial mesh of

https://www.quantum-espresso.org/upf_files/H.pz-vbc_150.UPF

and just add the values of your local von barth car pseudo.

				nicola


On 20/02/2019 15:52, 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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-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project