[Wien] unexpected error in SOC calculations for non spin-polarized case

[Laurence Marks]

Does 001 (no spaces) work - I thought it should be 0 0 1

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Sat, Sep 5, 2020, 12:23 Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:

> Your TiC.inso file has 2 errors:
>
> WFFIL
> 4  0  0                 llmax,ipr,kpot
> -10  1.5                Emin, Emax
>      001                           h,k,l (direction of magnetization)
>   2                       number of atoms with RLO
> 1 -2.58 0.002 CONT             atom-number, E-param for RLO
> 2 0.30 0.000 CONT             atom-number, E-param for RLO
> 0 0      number of atoms without SO, atomnumbers
>
> The line for the RLO of the second atom is missing a blank and should read:
> 2  0.30 0.000 CONT             atom-number, E-param for RLO
>
> In addition: It does not make sense to add a RLO for C-p states.
> C is a very light element, has no semicore states and the C-2p valence
> states are not really "relativistic".
> I've never tried it, but it may even lead to a crash.
>
>
> -------- Weitergeleitete Nachricht --------
> Betreff: Re: [Wien] unexpected error in SOC calculations for non
> spin-polarized case
> Datum: Sat, 5 Sep 2020 19:06:40 +0200
> Von: Peter Blaha <pblaha at theochem.tuwien.ac.at>
> An: wien at zeus.theochem.tuwien.ac.at
>
> The error is exactly what it tells you:
>
> The file /home/tarek/TiC/TiC.inso is not correct.
>
> We cannot know what the error is without looking into the file.
>
> Am 05.09.2020 um 18:46 schrieb tarek:
> > Dear Wien2k useres / team
> >
> > I ran scf calculations for non spin-polarized case using wien2k_14.2
> > under linux.
> >
> > I followed exactly the steps predicted on youtube for Prof. Oleg Rubel
> > but for unclear reason the scf with -so switch were crushed!!!! and
> >
> > give me this message:
> >
> > /usr/local/mpich-1.2.7/bin/mpichversion/hup: Not a directory.
> >   LAPW0 END
> >   LAPW1 END
> > forrtl: severe (59): list-directed I/O syntax error, unit 5, file
> > /home/tarek/TiC/TiC.inso
> > Image              PC                Routine Line        Source
> > lapwso             0000000000454FE8  Unknown Unknown  Unknown
> > lapwso             0000000000479641  Unknown Unknown  Unknown
> > lapwso             000000000041E9C1  init_ 75  init.F
> > lapwso             0000000000424392  MAIN__ 185  lapwso.F
> > lapwso             0000000000403CDE  Unknown Unknown  Unknown
> > libc.so.6          00002B5857A82F45  Unknown Unknown  Unknown
> > lapwso             0000000000403BE9  Unknown Unknown  Unknown
> >
> >  >   stop error
> > I have tried to solve this problem by all means but no way.
> >
> > Would you please help me.
> >
> > Thanks in advance
> >
> > Yours sincerely
> >
> > Tarek Hammad.
> >
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> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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