Also, consider using the latest WIEN2k version (19.2) because many spin
orbit (SO) bugs can be seen to have been fixed since the 14.2 version
that you are using:
http://susi.theochem.tuwien.ac.at/reg_user/updates/
The WIEN2k 19.2 version also has a user friendly init_so_lapw script
that can be ran to automatically generate the case.inso making it less
error prone then manually editing the case.inso by hand.
There is a bug fix [1] (or init_so_lapw.patch [2]) needed for WIEN2k
19.2 that fixes cases WITH inversion symmetry when for when init_so_lapw
is ran several times.
[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18801.html
[2] https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1
On 9/5/2020 11:28 AM, Laurence Marks wrote:
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 <http://www.numis.northwestern.edu>
On Sat, Sep 5, 2020, 12:23 Peter Blaha <pbl...@theochem.tuwien.ac.at
<mailto:pbl...@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 <pbl...@theochem.tuwien.ac.at
<mailto:pbl...@theochem.tuwien.ac.at>>
An: wien@zeus.theochem.tuwien.ac.at
<mailto: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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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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