My Community

Firstly, I'd like to verify what LDAUL is used for. If my understanding is correct, LDAUL indicates the l-quantum number which designates the orbital on which the DFT+U interaction is applied to.

With that understanding, If I have 4 different atomic species in my system, how can I specify which l-quantum number goes to which atom? For example, I have the species in the POSCAR file as follows:

La Ti O N

And I would like to apply the DFT+U interaction to the Ti-3d orbital.

How can I specify to apply the LDAUL to the Ti atom?

LDAUL takes one entry per ion type (i.e. different POTCAR) in your system. For your specific example, you would set which does not add (l=-1) a U to La, O, and N; and adds a U to the d (l=2) states of Ti.

Thank you very much for your help!