My Community

Posted: **Fri May 27, 2011 4:59 am**

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 ?

Posted: **Tue May 31, 2011 9:51 am**

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

My Community

How to set INCAR to distinguish Mn3+ and Mn4+ in the same system?

How to set INCAR to distinguish Mn3+ and Mn4+ in the same system?

How to set INCAR to distinguish Mn3+ and Mn4+ in the same system?