How can I use two sets of (U,J) for the same atom with different orbital?
For example, U_f=5eV and U_d=3eV for La atom is possible?
Different U value at same atrom
Moderators: Global Moderator, Moderator
-
nwan
- Newbie
- Posts: 10
- Joined: Mon Jan 14, 2013 5:59 am
- License Nr.: 5-359
Different U value at same atrom
Last edited by nwan on Fri Oct 18, 2013 8:34 am, edited 1 time in total.
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
Different U value at same atrom
Normally only one type of orbital contains nonbonding electrons. The U correction is programmed only for one type of orbital at the same atom.
Last edited by admin on Fri Oct 18, 2013 11:26 am, edited 1 time in total.