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<p>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:<br>
</p>
<p><a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/updates/">http://susi.theochem.tuwien.ac.at/reg_user/updates/</a></p>
<p>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.</p>
<p>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.<br>
</p>
<p>[1]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18801.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18801.html</a></p>
<p>[2] <a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1">https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1</a><br>
</p>
<div class="moz-cite-prefix">On 9/5/2020 11:28 AM, Laurence Marks
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CANkSMZCJTqFUixoxR3NMHKfiAy1TEQw8NqDu0ORrjp7M4v0iZQ@mail.gmail.com">
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<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"
moz-do-not-send="true">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"
moz-do-not-send="true">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" moz-do-not-send="true">pblaha@theochem.tuwien.ac.at</a>><br>
An: <a href="mailto:wien@zeus.theochem.tuwien.ac.at"
target="_blank" rel="noreferrer" moz-do-not-send="true">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>
> _______________________________________________<br>
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<br>
-- <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>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at"
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</blockquote>
</div>
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</blockquote>
<blockquote type="cite"
cite="mid:CANkSMZCJTqFUixoxR3NMHKfiAy1TEQw8NqDu0ORrjp7M4v0iZQ@mail.gmail.com"></blockquote>
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