[Pw_forum] valence electron charge density

[Lorenzo Paulatto]

In data 21 novembre 2010 alle ore 21:26:59, Shaptrishi Sharma  
<sh.shapt at gmail.com> ha scritto:
> I would like to know does quantum espresso calculate only the valence
> electron charge density or it calculate the charge density of all
> electrons.As plane wave calculates only the valence electron charge  
> density.

Dear Shaptrishi,
because of the pseudopotential formalism, the code knows nothing of the  
all-electron charge: it is not possible to plot it. However, if you use  
*only* PAW datasets, you *can* plot the all electron charge using the  
pawplot.x utility. Keep in mind that the frozen-core approximation is  
still used, thus I'm not sure it is really useful.

best regards


-- 
Lorenzo Paulatto
post-doc @ IMPMC/UPMC - Université Paris 6
phone: +33 (0)1 44 27 74 89
www:   http://www-int.impmc.upmc.fr/~paulatto/

previously (take note of the change!):
phd student @ SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www:   http://people.sissa.it/~paulatto/