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

[Peter Blaha]

You cannot apply a U to the delocalized Zn 4s states.

Even for O-2p application of U is problematic, but technically possible.

Start in a new directory (or you have to fix/delete the dmat and vorb 
files manually).

Am 16.05.2025 um 06:43 schrieb Lucas Philipi Pereira via Wien:
> 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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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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