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<p><img style="-moz-user-select: none;" src="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif">Dear WIEN2k comunity</p>
<p><span> </span><span> </span>I am trying to run Gd (hexagonal SG 194)</p>
<p>I put <br>
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<p>Gd.inorb<br>
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<p> 1 2 0 nmod, natorb, ipr<br>
PRATT 1.0 BROYD/PRATT, mixing<br>
1 1 3 iatom nlorb, lorb<br>
2 1 3 iatom nlorb, lorb<br>
1 nsic 0..AMF, 1..SIC, 2..HFM<br>
0.4409819 0.0 U J (Ry) Note: we recommend to use U_eff = U-J and J=0<br>
0.4409819 0.0 U J (Ry) Note: we recommend to use U_eff = U-J and J=0<br>
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<p>and I get;</p>
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<p>runsp -orb<br>
LAPW0 END<br>
<br>
> stop error</p>
<p>-----------------------<br>
more Gd.outputorbup<br>
Calculation of orbital potential for spin block: up <br>
Type of potential: LDA+U <br>
Vorb applied to atom 1 orbit. numbers 3<br>
Vorb applied to atom 2 orbit. numbers 3<br>
Fully Localized Limit method<br>
Atom 1 L= 3 U= 0.441 J= 0.000 Ry<br>
Atom 2 L= 3 U= 0.441 J= 0.000 Ry<br>
end of OP input<br>
STRUCT file read<br>
VSP read<br>
Atom 1 L= 3 spin of potential; Lx, Ly, Lz= 0.000000 0.000000 -0.024492<br>
Conflict in atom orb. number: lorb 3 ne ll 2<br>
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<p>So my question is; In Gd.inorb the 'lorb' should be '3'? If so, then why I am having problems?</p>
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<p><span> </span><span> </span>Pablo<br>
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