[Pw_forum] Pseudopotentials to be used

Nicola Marzari nicola.marzari at epfl.ch
Thu Oct 24 09:48:05 CEST 2013

Dear Mitul,

very easy - you should use the pslibrary:
http://qe-forge.org/gf/project/pslibrary/ ,
or, in alternative (maybe a bit softer) the GBRV library:

Compiled pseudos for the 0.3.0 pslibrary can be found here:
We'll update it in the next few days to 0.3.1 .


On 24/10/2013 09:35, Mitul Mundra wrote:
> Hello,
> I am a beginner in DFT calculations and I am studying Li diffusion in
> Si. I am confused at the moment about which pseudopotential should I
> use. Can someone suggest some pseudopotentials for Si and Li which I can
> use for my calculations? Also, what should be the criteria in choosing a
> pseudopotential in general?
> Thanks
> Mitul Mundra
> Final year dual degree student
> Department of Chemical Engineering
> IIT Kanpur
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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL

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