It must be a follow-up problem.

Presumably you have a wrong case.dmatup/dn file, which must have been created previously. Eventually your case.indm file is wrong.

For a "first time" runsp -orb there is no case.dmatup/dn and the orb program would not be called at all in the first cycle.

Am 08.02.2016 um 21:47 schrieb delamora:
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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