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hi all

Here i have some problems i was simulating an oxide whit 6 atoms per unit cell at the end of simualtion i get he densities of states DOS and the partial densities of states DOS per atom using this incar

general:
SYSTEM = oxide
ICHARG = 11
ENCUT = 500
ISMEAR = -5
SIGMA = 0.2
RWIGS = 3.070 1.400
LORBIT = 0


so I get the partial desities of states for atom and by orbital type( oin this case s,p, d). my question is. In order to get the partial states of the material ccontainig 6 atoms , should i sum up the partial states for all the atoms for the S orbital for example to obtain the S orbital contribution for my structure?, i plot the densities of sstates for each atom they look like similar for atoms of the same species so . Should i sum up all the S contribution of all the 4 oxigens atoms (in this particualr strcuture there is 2 metal trnasiton atoms and 4 oxygens) to get the S contibution fron the oxigens?

i would very thankfull if someone could tell me sometjhig about it

yes. but be aware that all PW- and mixed-basis set get the l-like contributions only from integration over the charge in a volume of a sphere defined by r=RWIGS

thanks a lot for the answer

one thing more please i am simulationg ZrO2 i chosee my RWIGS
as it was in the POTCAR

RWIGS = 3.070 for zirconia

RWIGS = 1.400 for oxygen

it is ok or its wrong please i tak de RWIGS in Amstrong unities it is OK

thank you in adavance