[Wien] Volume optimization

[Badis Bennecer]

Dear Gerhard

Forget about the mail sent before this one. It was send by error.

All the best

________________________
Prof. B. Bennecer
Physics Laboratory of Guelma
Faculty of Mathematics and Computing and Material Sciences
University 8 Mai 1945 Guelma
PO Box 401
Guelma 24000
Algeria



________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Fecher, Gerhard <fecher at uni-mainz.de>
Sent: Wednesday, November 6, 2019 5:19 PM
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] Volume optimization

Depends whether it is spin polarized or not

if not it should run using -so in your optimize.job
Indeed you need to initialize SO at least once

in case of spin polarization you have to check that the structures andclm and other files are all correct

Usually I run a spin polarized optimize job first without so and then
I initialize so
afterwards
I run x symmetso in the optimize.job for each structure and copy the new so structure and clm files e.g.:
      x symmetso # -c
      cp case.struct_so case.struct
      cp caseclm_so ...
      ...
      runsp_lapw -so -ec .......


I am presently out of office, I will send later the changed fortran file that provides the commands in optimize.job

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [laurence.marks at gmail.com]
Gesendet: Mittwoch, 6. November 2019 17:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Volume optimization

Volume optimization with SOC should work -- force optimization does not.

On Wed, Nov 6, 2019 at 10:45 AM prasad jayasena <prasad.j86 at yahoo.com<mailto:prasad.j86 at yahoo.com>> wrote:
Dear wien2k community

Is it possible to do a volume optimization with SOC added? I tried adding -so in the optimize.job , but it crashed.

Thank you

Prasad
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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu/<http://www.numis.northwestern.edu<http://www.numis.northwestern.edu/>>
Corrosion in 4D: www.numis.northwestern.edu/MURI<http://www.numis.northwestern.edu/MURI<http://www.numis.northwestern.edu/MURI<http://www.numis.northwestern.edu/MURI>>
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody else has thought"
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