[Wien] Error in Vorb

[Aaron]

Dear Yurko,
    Thank you very much. Your advice helped me to solve my problem.

Best regards,

Aaron

2009/3/2 Yurko Natanzon <yurko.natanzon at gmail.com>

> 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
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> >
>
>
>
> --
> Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
> PhD student
> Department for Structural Research (NZ31)
> Henryk Niewodnicza¨½ski 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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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