[xcrysden] How to include core electron density when exporting charge density?

[Gabriele Sclauzero]

Dear Yunpeng Wang,

    your question is maybe more appropriate for the PW forum rather than 
for this forum (although there are many PW-users writing here). I think 
that for NC and US PPs only the valence charge is available, while for 
PAW there should be a not-widely-tested-but- working implementation to 
get the all-electron charge (in the frozen-core approximation, 
obviously). It should be plot_num=17 (see Doc/INPUT_PP.txt).

HTH

GS

On 08/13/2010 09:59 AM, Yunpeng Wang wrote:
> Dear all:
>
> Using pp.x, I can export the valence charge density. My question is, 
> how can I export the total charge density, that is, the sum of valence 
> charge density and core charge density?
>
> Thanks a lot!
>
> -- 
> *Yunpeng Wang*
>
>
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>    


-- 

Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne

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