Hey everyone,
I did some tests by VASP5.3. And I found that the total charge part in OUTCAR does not show the f-orbital charge when using the Ce_3 potential. But using the Ce potential it shows the correct orbital deposition. Dy/Dy_3 and Eu/Eu_3 show the same results.
So, could you please tell me what's the reason for the different results between using the ordinary potential and _3potential?
Ce_3 Potential doesn't have the f-orbital charge
Moderators: Global Moderator, Moderator
-
huan0001
- Newbie
- Posts: 3
- Joined: Thu Oct 26, 2017 3:44 pm
- License Nr.: 5-490
-
admin
- Administrator
- Posts: 2922
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458