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Dear Gerhard</div>
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Forget about the mail sent before this one. It was send by error.</div>
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All the best<br>
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<div id="Signature">________________________<br>
Prof. B. Bennecer<br>
Physics Laboratory of Guelma<br>
Faculty of Mathematics and Computing and Material Sciences<br>
University 8 Mai 1945 Guelma<br>
PO Box 401<br>
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Algeria<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Fecher, Gerhard <fecher@uni-mainz.de><br>
<b>Sent:</b> Wednesday, November 6, 2019 5:19 PM<br>
<b>To:</b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: [Wien] Volume optimization</font>
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<div class="PlainText">Depends whether it is spin polarized or not<br>
<br>
if not it should run using -so in your optimize.job<br>
Indeed you need to initialize SO at least once <br>
<br>
in case of spin polarization you have to check that the structures andclm and other files are all correct<br>
<br>
Usually I run a spin polarized optimize job first without so and then<br>
I initialize so<br>
afterwards<br>
I run x symmetso in the optimize.job for each structure and copy the new so structure and clm files e.g.:<br>
x symmetso # -c <br>
cp case.struct_so case.struct<br>
cp caseclm_so ...<br>
...<br>
runsp_lapw -so -ec .......<br>
<br>
<br>
I am presently out of office, I will send later the changed fortran file that provides the commands in optimize.job<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
________________________________________<br>
Von: Wien [wien-bounces@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [laurence.marks@gmail.com]<br>
Gesendet: Mittwoch, 6. November 2019 17:55<br>
An: A Mailing list for WIEN2k users<br>
Betreff: Re: [Wien] Volume optimization<br>
<br>
Volume optimization with SOC should work -- force optimization does not.<br>
<br>
On Wed, Nov 6, 2019 at 10:45 AM prasad jayasena <prasad.j86@yahoo.com<mailto:prasad.j86@yahoo.com>> wrote:<br>
Dear wien2k community<br>
<br>
Is it possible to do a volume optimization with SOC added? I tried adding -so in the optimize.job , but it crashed.<br>
<br>
Thank you<br>
<br>
Prasad<br>
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--<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
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