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

[Peter Blaha]

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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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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