Dear Prasad Jayasena
I think you have forgotten to add
the keyword
end
at the end of the script.
Tomas
Re: [Wien] Volume optimization
Dear Dr. Gerhad
I am not good at programing. So I am not sure whether what I have tried is what
you have said. I copied the optimize.job below. But it did not work.
for each i ( \
case___-5.00 \
case___-4.00 \
case___-3.00 \
case___-2.00 \
case___-1.00 \
case____0.00 \
case____1.00 \
casel____2.00 \
case____3.00 \
case____4.00 \
case____5.00 \
)
rm case.struct # NFS-bug
cp ${i}.struct case.struct
# Please uncomment and adapt any of the lines below according to your needs
# if you have a previous optimize-run:
# cp ${i}_default.clmsum case.clmsum
# cp ${i}_default.clmup case.clmup
# cp ${i}_default.clmdn case.clmdn
# if you want to start with dstart:
# x dstart -p
# x dstart -up -p
# x dstart -dn -p
# recommended default method: use charge extrapolation
clmextrapol_lapw
if (-e case.clmup && ! -z case.clmup) then
clmextrapol_lapw -up
clmextrapol_lapw -dn
endif
# modify the run_lapw command below
# (parallel, convergence, iter.diag, MSR1a minimization,...) or
# comment the run_lapw line and activate spinpolarization
x symmetso
cp ${i}.struct_so case.struct
cp ${i}_default.clmsum_so case.clmsum
cp ${i}_default.clmup_so case.clmup
cp ${i}_default.clmdn_so case.clmdn
runsp_lapw -p -ec 0.00001 -cc 0.0001 -so
If it is possible could you please let me know what is wrong with this script.
Thank you
Prasad
On Wednesday, November 6, 2019, 11:19:17 a.m. CST, Fecher, Gerhard
<fec...@uni-mainz.de> wrote:
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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