[Wien] Error in Vorb

[Yurko Natanzon]

Dear Aaron,
Your .inorb/.indm files look a bit strange. I suppose that you should
modify it like this:
----------------------.indm-----------------------
-9.                      Emin cutoff energy
 1                       number of atoms for which density matrix is calculated
 2  1  2      index of 1st atom, number of L's, L1
 0 0           r-index, (l,s)index
 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

In this case you apply orbital potential to d orbitals of all the
atoms which are equivalent to atom 2 in your struct file. Repeating
the same line 3 more times doesn't add anything more, but causes the
error. If this is not what you want, then show your .STRUCT file.

regards,
Yurko

2009/2/28 Aaron <nkleof at gmail.com>:
> 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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>
>



-- 
Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
PhD student
Department for Structural Research (NZ31)
Henryk Niewodniczański Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Krakow, Poland
E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com