[Wien] unexpected error in SOC calculations for non spin-polarized case
Gavin Abo
gsabo at crimson.ua.edu
Sun Sep 6 20:52:37 CEST 2020
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 <pblaha at theochem.tuwien.ac.at
> <mailto: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
> <mailto:pblaha at theochem.tuwien.ac.at>>
> An: wien at zeus.theochem.tuwien.ac.at
> <mailto: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
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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