Different PDOSs for symmetrical atoms

Total energy, geometry optimization, DFT+U, spin....

Moderator: bguster

Locked
sheng
Posts: 64
Joined: Fri Apr 11, 2014 3:44 pm

Different PDOSs for symmetrical atoms

Post by sheng » 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.
Attachments
O_p.log
(137.37 KiB) Downloaded 277 times
Top
Locked

Return to “Ground state”