[Pw_forum] Need Pseudo potentials

Nicola Marzari nicola.marzari at materials.ox.ac.uk
Wed Feb 16 11:13:08 CET 2011

Dear Priyanka,

there are a few projects that make their pseudopotentials
available - if you go to
and click on the left ("Notes") you'll see the links.

The Fritz-Haber package, in particular, has a Troullier-Martin
pseudopotential for Rubidium, that could be converted into UPF
using the converter fhi2upf (in upftools).

Once you have generated/converted the pseudo, test it. Does the
atom come out with PWSCF as it does in the pseudo code (same
pseudoeigenvalues, once you take into account that the zero
of energy is different)? Are there other calculations you can compare
yourself to?


On 2/16/11 7:29 AM, priyanka goud wrote:
> Dear PWSCF users,
>                                      I need pseudo potentials for Rb(
> Rubidium)  metal.
> I have gone through this website
> (http://www.quantum-espresso.org/pseudo.php) for the same.
>   But there are some elements(eg:Rb,Fr etc) for which pseudo potentials
> has not been defined.
> Is there any way to retrieve pseudo potentials for such elements(My
> case is Rubidium-Rb).
> Thanks in Advance.
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Prof Nicola Marzari    Department of Materials    University of Oxford
Chair of Materials Modelling  Director, Materials Modelling Laboratory
nicola.marzari at materials.ox.ac.uk     http://mml.materials.ox.ac.uk/NM

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