[Pw_forum] Relativistic NC-PP's for uranium

[Vahid Askarpour]

You can download rel-pz.0.3.1.tgz from the following website: 

http://theossrv1.epfl.ch/Main/Pseudopotentials

The file includes norm-conserving LDA full-relativistic pseudopotentials. Also available are the PBE counterparts.

Cheers,

Vahid

Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University,
Halifax, NS, Canada

> On Jan 26, 2018, at 10:10 AM, Malte Sachs <malte.sachs at chemie.uni-marburg.de> wrote:
> 
> Dear all,
> 
> I want to calculate the orbital-magnetization of uranium compounds. Thus, I am looking for full-relativistic norm-conserving pseudopotentials for uranium. Up to know, I could not manage it to build my own ones. I also didn't find any relativistic uranium pseudos in the databases listed at the quantum espresso homepage. Does anyone have an idea, where I can look to find such kind of pp's?
> 
> Thank you and best regards,
> 
> Malte Sachs
> 
> -- 
> Malte Sachs
> Anorganische Chemie, Fluorchemie
> Philipps-Universität Marburg
> Hans-Meerwein-Straße 4
> 35032 Marburg (Paketpost: 35043 Marburg)
> Tel.: +49 (0)6421 28 - 25 68 0
> http://www.uni-marburg.de/fb15/ag-kraus/
> 
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