Geometry optimization - low settings optimized structure and high settings optimized structure.
ganta.pra... at gmail.com
ganta.pra... at gmail.com
Tue Jun 20 13:04:21 UTC 2017
Hi all,
I am doing geometry optimization using CP2K and my structure is crystalline
(FeOOH). It has a total of 400 atoms and it is taking a lot of time to do
geometry optimization.
My question is that, will it help, if I do a quick geometry optimization
with very low settings (reducing CUT_OFF, REL_CUTOFF, EPS_DEFAULT, EPS_SCF,
ITERATIONS, GEO_OPT settings) and use the resultant optimized structure to
do geometry optimization with high settings.
I am quite new to CP2K and I would like to know your opinions. Attached is
my input file. Feel free to give any advice regarding my input file to
speed up geometry optimization.
Thank you. Have a nice day.
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