Different PDOSs for symmetrical atoms
Posted: Mon Sep 07, 2015 12:12 pm
I am calculating PDOS for all the atoms of cubic phase of BaTiO3. The three oxygen atoms in cubic phase are symmetrical and identical to each other, so I expect their PDOS should be identical. However the intensity and trend of the PDOS are different for each of the three oxygen atoms. The diagram is attached below (please change the .log extension to .eps).
Thank you.
Thank you.