<div dir="auto"><div>Does 001 (no spaces) work - I thought it should be 0 0 1<br><br><div data-smartmail="gmail_signature">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Sep 5, 2020, 12:23 Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Your TiC.inso file has 2 errors:<br>
<br>
WFFIL<br>
4 0 0 llmax,ipr,kpot<br>
-10 1.5 Emin, Emax<br>
001 h,k,l (direction of magnetization)<br>
2 number of atoms with RLO<br>
1 -2.58 0.002 CONT atom-number, E-param for RLO<br>
2 0.30 0.000 CONT atom-number, E-param for RLO<br>
0 0 number of atoms without SO, atomnumbers<br>
<br>
The line for the RLO of the second atom is missing a blank and should read:<br>
2 0.30 0.000 CONT atom-number, E-param for RLO<br>
<br>
In addition: It does not make sense to add a RLO for C-p states.<br>
C is a very light element, has no semicore states and the C-2p valence <br>
states are not really "relativistic".<br>
I've never tried it, but it may even lead to a crash.<br>
<br>
<br>
-------- Weitergeleitete Nachricht --------<br>
Betreff: Re: [Wien] unexpected error in SOC calculations for non <br>
spin-polarized case<br>
Datum: Sat, 5 Sep 2020 19:06:40 +0200<br>
Von: Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">pblaha@theochem.tuwien.ac.at</a>><br>
An: <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a><br>
<br>
The error is exactly what it tells you:<br>
<br>
The file /home/tarek/TiC/TiC.inso is not correct.<br>
<br>
We cannot know what the error is without looking into the file.<br>
<br>
Am 05.09.2020 um 18:46 schrieb tarek:<br>
> Dear Wien2k useres / team<br>
> <br>
> I ran scf calculations for non spin-polarized case using wien2k_14.2 <br>
> under linux.<br>
> <br>
> I followed exactly the steps predicted on youtube for Prof. Oleg Rubel <br>
> but for unclear reason the scf with -so switch were crushed!!!! and<br>
> <br>
> give me this message:<br>
> <br>
> /usr/local/mpich-1.2.7/bin/mpichversion/hup: Not a directory.<br>
> LAPW0 END<br>
> LAPW1 END<br>
> forrtl: severe (59): list-directed I/O syntax error, unit 5, file <br>
> /home/tarek/TiC/TiC.inso<br>
> Image PC Routine Line Source<br>
> lapwso 0000000000454FE8 Unknown Unknown Unknown<br>
> lapwso 0000000000479641 Unknown Unknown Unknown<br>
> lapwso 000000000041E9C1 init_ 75 init.F<br>
> lapwso 0000000000424392 MAIN__ 185 lapwso.F<br>
> lapwso 0000000000403CDE Unknown Unknown Unknown<br>
> libc.so.6 00002B5857A82F45 Unknown Unknown Unknown<br>
> lapwso 0000000000403BE9 Unknown Unknown Unknown<br>
> <br>
> > stop error<br>
> I have tried to solve this problem by all means but no way.<br>
> <br>
> Would you please help me.<br>
> <br>
> Thanks in advance<br>
> <br>
> Yours sincerely<br>
> <br>
> Tarek Hammad.<br>
> <br>
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-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
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</blockquote></div></div></div>