[Wien] parameters in LDA+U
ZF
zhaofangavin at sohu.com
Tue Feb 28 04:35:38 CET 2006
Dear Wien user:
I have see the NiO example for LDA+U .The example file is write below:
NiO.inorb
1 2 0 nmod, natorb, ipr
PRATT,1.0 mixmod, amix
1 1 2 iatom nlorb, lorb
2 1 2 iatom nlorb, lorb
1 nsic (LDA+U(SIC) used)
0.59 0.07 U J
0.59 0.07 U J
But I don't quite understand what are nlorb and lorb stand for.Can anyone tell me?
NiO.indm
-9. Emin cutoff energy
2 number of atoms for which density matrix is calculated
1 1 2 iatom nlorb, lorb
2 1 2 iatom nlorb, lorb
0 0 r-index, (l,s)index
Another question is the last raw (r-index, (l,s)index) stands for?
Thank you in advance!
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