[Wien] Problems in Mixer

[rup_swarup@yahoo.com]

Dear Wien2k Users

I am a very new user of Wien2k. I was trying to do a LSDA+U band structure calculation of Ca3Co2O6. I did a spin polarized calculation in FPAPW+lo method. I took U=5 eV and J=0.9 eV for two inequivalent 'Co'. When I run the program, in the first iteration it stop, showing the following error.........

LAPW0 END
 LAPW1 END
 LAPW1 END
 LAPW2 END
 LAPW2 END
LAPWDM END
LAPWDM END
 CORE  END
 CORE  END
forrtl: severe (59): list-directed I/O syntax error, unit 71, file /home/swarup/Calc_Wien2k/Ca3Co2O6_test/LSDAU/U5J.9/U5J.9.dmatup
Image              PC                Routine            Line        Source             
mixer              0000000000898246  Unknown               Unknown  Unknown
mixer              0000000000897446  Unknown               Unknown  Unknown
mixer              0000000000854446  Unknown               Unknown  Unknown
mixer              00000000008187EA  Unknown               Unknown  Unknown
mixer              0000000000817DF6  Unknown               Unknown  Unknown
mixer              000000000083E1D3  Unknown               Unknown  Unknown
mixer              000000000083CEB9  Unknown               Unknown  Unknown
mixer              0000000000423AB6  read_denmat_               37  read_denmat.f
mixer              0000000000412D37  MAIN__                    364  mixer.F
mixer              000000000040A7E2  Unknown               Unknown  Unknown
libc.so.6          00002B4821210B54  Unknown               Unknown  Unknown
mixer              000000000040A729  Unknown               Unknown  Unknown

>   stop error

My Case.inorb file is the following

  1  2  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  2 1 2                          iatom nlorb, lorb
  3 1 2                          iatom nlorb, lorb
  1                              nsic 0..AFM, 1..SIC, 2..HFM
   0.367 0.066        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
   0.367 0.066        U J
~ 
case.indm  

-9.                      Emin cutoff energy
 2                       number of atoms for which density matrix is calculated
 2  1  2      index of 1st atom, number of L's, L1
 3  1  2      dtto for 2nd atom, repeat NATOM times
 0 0           r-index, (l,s)index
~                                   
I was able to converge the LSDA calculation. That's why I feel 
this problem might be related to case.indm and case.inorb files.
Can you please help me to solve this.

With regards
 Swarup Kr. Panda 
                                                        




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