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<div dir="auto">Dear Prof. Gavin Abo<br>
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<div dir="auto">Thanks a lot for your kindness.<br>
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<div dir="auto">I will install wien2k_19.1 soon.<br>
</div>
<div dir="auto">Kind regards<br>
</div>
<div dir="auto">Sincerely yours<br>
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<div dir="auto">Tarek Hammad.<br>
<br>
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<div class="gmail_quote">On Sep 6, 2020, at 8:52 PM, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>> wrote:
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<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>
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-- <br>
-------------------------------------------------------------------------- <br>
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