How to set INCAR to distinguish Mn3+ and Mn4+ in the same system?
Moderators: Global Moderator, Moderator
-
tssunrise
- Newbie
- Posts: 6
- Joined: Fri Jul 09, 2010 7:13 am
How to set INCAR to distinguish Mn3+ and Mn4+ in the same system?
I want to do a relaxation of Li2MnO4, which has both Mn3+ and Mn4+ . Is there a POTCAR of Mn that include both of them? or What should I set in the INCAR to distinguish them in order to obtain different electron structures corresponding to each of them ?
Last edited by tssunrise on Fri May 27, 2011 4:59 am, edited 1 time in total.
-
kambiz
- Full Member
- Posts: 105
- Joined: Tue Oct 12, 2010 11:10 pm
How to set INCAR to distinguish Mn3+ and Mn4+ in the same system?
Actually there is no difference between Mn+4 and Mn+3 pseudo-potentials.
u may use different MAGMOMs for those ions. This is the only way that I know.
Cheers
u may use different MAGMOMs for those ions. This is the only way that I know.
Cheers
Last edited by kambiz on Tue May 31, 2011 9:51 am, edited 1 time in total.