02.08.2013 16:08, Hong Jiang wrote:
If you want to apply U only for the first atom, then indmc and inorb
should be as follows
inorb:
1 2 0 nmod, natorb, ipr
PRATT 1.0 BROYD/PRATT, mixing
1 1 2 iatom nlorb, lorb
1 nsic 0..AFM, 1..SIC, 2..HFM
0.52 0.00
indmc:
-9. Emin cutoff energy
1 number of atoms for which density matrix is
calculated
1 1 2 index of 1st atom, number of L's, L1
0 0 r-index, (l,s)index
In inorb the first line should be
1 1 0 nmod, natorb, ipr
natorb (number of atoms at which you add orb potential)=1
Best wishes
Lyudmila Dobysheva
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