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 <pbl...@theochem.tuwien.ac.at>
An: wien@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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