[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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