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 / [email protected] / 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
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