[Wien] Trouble with .inorb files for LDA+U

[Lucas Philipi Pereira]

To all wien2k users, hello!

I am trying to run a LDA+U calculation for ZnO, applying the correction for Zn 4s and 3d and O 2p orbitals. First problem I had was with init_orb_lapw, which kept on returning "You need to specify 4 values" even though I entered four values. I corrected that with a small customized patch.

What I was incapable of correcting, though, is the fact that I cannot specify more than one orbital for one atom. I tried to manually modify the input value, but then I got an error running orb. The uporb.error file says "Error in Vorb". I then opened the case.outputorbup, which is pasted below:

 Calculation of orbital potential for spin block: up
 Type of potential:            LDA+U
 Vorb applied to atom   1 orbit. numbers   0
 Vorb applied to atom   1 orbit. numbers   2
 Vorb applied to atom   2 orbit. numbers   1
  Fully Localized Limit method
        Atom  1 L=  0 U=  0.367 J=  0.000 Ry
        Atom  1 L=  2 U=  0.221 J=  0.000 Ry
        Atom  2 L=  1 U=  0.367 J=  0.000 Ry
  end of OP input
 STRUCT file read
  VSP read
 Atom  1 L= 0 spin of potential; Lx, Ly, Lz=  0.000000  0.000000  0.000000
  Conflict in atom orb. number: lorb           0 ne ll           2

Summing up, I need some help finding what exactly is wrong with the .inorb file and learning how to correctly modify it.

Best regards,

Lucas Philipi

P.S.: .struct and .inorb files are attached.
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