[Pw_forum] Ge.pz-hgh.UPF

[Ari P Seitsonen]

Dear Gabriel,

   You find many GTH/HTH-type pseudo potential via Matthias Karck's site:

https://www.cp2k.org/static/potentials/

I could see pseudo potentials with LDA - in CPMD format, that you would 
then convert with the UPF tools of QE into the .UPF files - containing 
four or 14 valence electrons (the latter most likely being preferred). The 
parametrisation of the LDA is not Perdew-Zunger though, but probably the 
form with PADE interpolation is very close (experts please correct me).

     Greetings from Paris,

        apsi

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   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
     Ecole Normale Supérieure (ENS), Département de Chimie, Paris
     Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Fri, 21 Oct 2016, Gabriel Greene wrote:

> Dear QE community,
> I am wondering if it is possible to retrieve the pseudopotential generation information of the Ge pseudopotential Ge.pz-hgh.UPF which can be
> downloaded on the QE pseudopotential page?
> 
> In the PP_INFO section, it states
>
>     Generation configuration: not available.
>     Converted from CPMD format using cpmd2upf v.5.0.1 - PG 10Jul201
> 
> Which prompted me to check the CPMD website page
> 
> http://cpmd.org/downloadable-files/no-authentication/pseudo-potentials/germanium
> 
> but there I do not see a Ge Goedecker-Teter-Hutter PP generated with the PZ-LDA functional (the closest I can see is a GTH PP generated with the B
> LYP functional). 
> 
> Thanks very much,
> 
> Gabriel Greene-Diniz
> 
> Research Associate,
> 
> Atomistic Simulation Centre,
> 
> School of Mathematics and Physics,
> 
> Queen's University Belfast
> 
> 
>