[Wien] Gd.inorb, lorb

[delamora]

[https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif]Dear WIEN2k comunity

        I am trying to run Gd (hexagonal SG 194)

I put

-------------------

Gd.inorb

  1  2  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  1 1 3                          iatom nlorb, lorb
  2 1 3                          iatom nlorb, lorb
  1                              nsic 0..AMF, 1..SIC, 2..HFM
   0.4409819 0.0        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
   0.4409819 0.0        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
 ------------------


and I get;

------------------

runsp -orb
 LAPW0 END

>   stop error

-----------------------
more Gd.outputorbup
 Calculation of orbital potential for spin block: up
 Type of potential:            LDA+U
 Vorb applied to atom   1 orbit. numbers   3
 Vorb applied to atom   2 orbit. numbers   3
  Fully Localized Limit method
        Atom  1 L=  3 U=  0.441 J=  0.000 Ry
        Atom  2 L=  3 U=  0.441 J=  0.000 Ry
  end of OP input
 STRUCT file read
  VSP read
 Atom  1 L= 3 spin of potential; Lx, Ly, Lz=  0.000000  0.000000 -0.024492
  Conflict in atom orb. number: lorb           3 ne ll           2
--------------------------


So my question is; In Gd.inorb the 'lorb' should be '3'? If so, then why I am having problems?


        Pablo

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