How to calculate different orbital charges?

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peterciencias · #1 Post by **peterciencias** » Tue Feb 15, 2011 10:08 am

I would like to calculate the charge density into different orbitals(s, p, d). I know that CHGCAR file contains the total charge density, but is it possible to split the charge density in the different orbitals?.
I read in the forum that the old version of VASP (4.6XX) is unable to do it, but how about the new one (5.2XX)?

is perhaps with some work "post-production" possible??
(ie. manipulate some data from the VASP output files)

#2 Post by **admin** » Thu Feb 24, 2011 2:55 pm

it depends on what you want to do:
to display the charge distribution of a certain state, you can make use of the feature to calculate band-decomposed densities (LPARD tag, please have a look into the manual)
a decomposition of the charges in local partial charges for each orbital is only possible with methods based on localized orbitals only

peterciencias · #3 Post by **peterciencias** » Tue Mar 01, 2011 10:12 am

Dear admin,
Thank you very much for your answer, but I am a bit confuse, you said in your replay that a decomposition of the charges in local partial charges for each orbital is only possible with methods based on localized orbitals, but if this is true, why in the PROCAR file one can find the spd- and site projected wave function of the atoms of each band, so in principle, according to my understanding, it should possible to decomposed the charge as well, since the local charge is nothing else than the integral of projection of the wavefunction onto spherical harmonics up to certain Wigner-Seitz radius.