How to specify LDAUL in DFT+U calculations

[reynaldo.putra]

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?

[martin.schlipf]

LDAUL takes one entry per ion type (i.e. different POTCAR) in your system. For your specific example, you would set

Code: Select all

LDAUL = -1 2 -1 -1

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.

[reynaldo.putra]

Thank you very much for your help!