How to apply the U parameters for two orbitals for the same atom

by **Algerien1970** Mon 29 Jun - 13:07

Salam

We can apply the U parameters for two orbitals d and f for the same atom .

The files case.inorb and case.indm will be as follows:

---------------- top of file: case.inorb --------------------
1 1 0 nmod, natorb, ipr
PRATT,1.0 mixmod, amix
1 2 2 3 iatom nlorb, lorb
1 nsic (LDA+U(SIC) used)
0.22 0.0 U J
0.52 0.0 U J

---------------- bottom of file: --------------------

------------------ top of file: case.indm --------------------
-9. Emin cutoff energy
1 number of atoms for which density matrix is calculated
1 2 2 3 index of 1st atom, number of L's, L1
0 0 r-index, (l,s)-index
------------------- bottom of file ------------------------