[Pw_forum] Pseudopotentials to be used

[Mitul Mundra]

Thanks a lot :)


On Thu, Oct 24, 2013 at 1:18 PM, Nicola Marzari <nicola.marzari at epfl.ch>wrote:

>
>
> 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:
> http://www.physics.rutgers.edu/gbrv/
>
> Compiled pseudos for the 0.3.0 pslibrary can be found here:
> http://theossrv1.epfl.ch/Main/Links
> We'll update it in the next few days to 0.3.1 .
>
>                         nicola
>
>
> 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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