Have a look into the optimization script,
you just change the case.inso files instead of the case.struct files
indeed, you have to create them by hand and you have to include some so
specific things that may look like
x symmetso # -c
cp case.struct_socase.struct
cp case.clmsum_so case.clmsum
etc .
and you may use save either with the case (name) of the inso files, some other
extension, and/or into new directory
using the appropriate switches for save_lapw
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 Lukasz
Plucinski [pl...@physics.ucdavis.edu]
Gesendet: Freitag, 22. Juni 2018 11:25
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Changing magnetization direction
Dear All,
I made one slab calculation with SOC. I would like to make subsequents
calculations but with few different magnetization directions (as defined
in case.inso). I would like to have a separate directory for each
magnetization direction.
Could you let me know how to proceed to save time? Can I save_lapw, copy
all these files to a new directory, restore_lapw in the new directory,
do initso_lapw in the new directory, and start the SCF? Are there some
other necessary steps?
Best,
Lukasz
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