[Pw_forum] Generating the Cs ultrasoft PP

Nicola Marzari nicola.marzari at materials.ox.ac.uk
Tue May 17 23:40:42 CEST 2011

first question is - do you really need an ultrasoft ?

Cs might be quite soft, and if used with other harder elements,
you might not really benefit much (a part from added trasnferability of

PP generation is an ultra-worthy task, but you need to dedicate a 
substantial effort if you want to get mmeaningful results.


On 5/17/11 10:37 PM, Tram Bui wrote:
> Dear Everyone,
>      I've been tryign to generate an US PP for cesium. And I have built
> various input files ( as in the attachment is one of them), after
> running PP generation I do the plot for matching AE and pseudo wave
> functions and logarithmic derivative ( I also enclosed the plots in the
> files). The wave function matching seem correct but the ld ones do not
> match. I have tried with different rcut and rcutus values for each
> valence states but the results turned out to be similar to the one in
> the files. And I have been able to find anyone that have generated the
> US PP for Cs but norm-conserving PP. Would you give me some insights on
> what I might have done wrong in my input file ? and is it possible to
> generate the US PP for cesium?
> Regards,
> Tram Bui
> M.S. Materials Science & Engineering
> trambui at u.boisestate.edu <mailto:trambui at u.boisestate.edu>

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

More information about the users mailing list