[Wien] Error in Vorb

[Aaron]

Dear wien2k developers and users:
    I encountered a problem while trying GGA+U calculation. The system is
LiCr2O4, and I want to apply orbital potential to d electrons of 4 Cr atoms
in system. The log file shows that all lapw0, lapw1, lapw2, lapwdm and mixer
ended successfully, while error showed up when cycle 2 started.
------------------------------------------------------
......
LAPWDM END
 SUMPARA END
 CORE  END
 CORE  END
entering mixer
testinput
 MIXER END
total_exec
cat
in cycle 2    ETEST: 0   CTEST: 0
 LAPW0 END

>   stop error
-----------------------------------------------------
    The invoking command I used is
runsp_lapw -orb -it0 -p -i 100 -ec 0.000001 -NI
    and the calculation is started from struct file after "init_lapw".
    I checked all error files in directory and there is only one file named
"uporb.error" not empty, which contains only one line: Error in Vorb.

    After that, I tried "clean_lapw" and resubmit job by using "x orb -up".
The calculation stopped with error again and I found this in .outputorbup:
------------------------------------------------------
 Calculation of orbital potential for spin block: up
 Type of potential:            LDA+U
 Vorb applied to atom   2 orbit. numbers   2
 Vorb applied to atom   2 orbit. numbers   2
 Vorb applied to atom   2 orbit. numbers   2
 Vorb applied to atom   2 orbit. numbers   2
  Fully Localized Limit method
        Atom  2 L=  2 U=  0.220 J=  0.000 Ry
        Atom  2 L=  2 U=  0.220 J=  0.000 Ry
        Atom  2 L=  2 U=  0.220 J=  0.000 Ry
        Atom  2 L=  2 U=  0.220 J=  0.000 Ry
  end of OP input
 STRUCT file read
  VSP read
 Atom  2 L= 2 spin of potential; Lx, Ly, Lz=  0.000000  0.000000  0.000000
 Atom  2 L= 2 spin of potential; Lx, Ly, Lz=  0.000000  0.000000  0.000000
  Conflict in atom orb. number: lorb           2 ne ll           3
-----------------------------------------------------------
    I have searched previous mails posted in forum. I noticed that there is
one problem solved by Pro. Peter, Blaha similar to mine, which is caused by
the inconsistency of .indm and .inorb files. But I still have no idea of how
to fix this problem. I hope someone can check with my .indm and .inorb files
and give me some advices. Following are two files:
-----------------------.indm-----------------------
-9.                      Emin cutoff energy
 4                       number of atoms for which density matrix is
calculated
 2  1  2      index of 1st atom, number of L's, L1
 2  1  2      dtto for 2nd atom, repeat NATOM times
 2  1  2
 2  1  2
 0 0           r-index, (l,s)index
--------------------------------------------------------
-----------------------.inorb-------------------------
  1  4  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  2 1 2                          iatom nlorb, lorb
  2 1 2                          iatom nlorb, lorb
  2 1 2                          iatom nlorb, lorb
  2 1 2                          iatom nlorb, lorb
  1                              nsic 0..AFM, 1..SIC, 2..HFM
   0.22 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
   0.22 0.00        U J
   0.22 0.00        U J
   0.22 0.00        U J
-------------------------------------------------------

    Thanks in advance.

Best regards,

Aaron
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