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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence
Marks [laurence.ma...@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....@yahoo.com<mailto:prasad....@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/>
Corrosion in 4D:
www.numis.northwestern.edu/MURI<http://www.numis.northwestern.edu/MURI>
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