[Wien] Problems in Mixer

[Peter Blaha]

Has this problem be solved ?

Make sure you remove any case.dmat*old file (which may contain wrong 
numbers) before restarting again.

Also make sure to use the most recent version of WIEN2k!

rup_swarup at yahoo.com schrieb:
> 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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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------