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 - Universit? 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/
