[Wien] parameters in LDA+U

[Gerhard H Fecher]

This is a handbook-not-read-question !
Open the Usersguide with Acroread and search for nlorb to find on page 79:

line 3: free format
iatom(i),nlorb(i),(lorb(li,i),li=1,nlorb(i))
iatom index of atom in struct file
nlorb number of orbital moments for which Vorb shall be applied
lorb orbital numbers (repeated nlorb-times)






Am Dienstag, 28. Februar 2006 04:35 schrieb ZF:
> 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!