Ce_3 Potential doesn't have the f-orbital charge

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
huan0001
Newbie
Newbie
Posts: 3
Joined: Thu Oct 26, 2017 3:44 pm
License Nr.: 5-490

Ce_3 Potential doesn't have the f-orbital charge

#1 Post by huan0001 » Mon Nov 20, 2017 3:37 pm

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?

admin
Administrator
Administrator
Posts: 2921
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

Re: Ce_3 Potential doesn't have the f-orbital charge

#2 Post by admin » Tue Nov 21, 2017 11:33 am


Post Reply