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To all wien2k users, hello!</div>
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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.</div>
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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:</div>
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Calculation of orbital potential for spin block: up</div>
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Type of potential: LDA+U</div>
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Vorb applied to atom 1 orbit. numbers 0</div>
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Vorb applied to atom 1 orbit. numbers 2</div>
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Vorb applied to atom 2 orbit. numbers 1</div>
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Fully Localized Limit method</div>
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Atom 1 L= 0 U= 0.367 J= 0.000 Ry</div>
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Atom 1 L= 2 U= 0.221 J= 0.000 Ry</div>
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Atom 2 L= 1 U= 0.367 J= 0.000 Ry</div>
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end of OP input</div>
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STRUCT file read</div>
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VSP read</div>
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Atom 1 L= 0 spin of potential; Lx, Ly, Lz= 0.000000 0.000000 0.000000</div>
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Conflict in atom orb. number: lorb 0 ne ll 2</div>
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Summing up, I need some help finding what exactly is wrong with the .inorb file and learning how to correctly modify it.</div>
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Best regards,</div>
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Lucas Philipi</div>
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P.S.: .struct and .inorb files are attached.</div>
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