Geometry optimization - low settings optimized structure and high settings optimized structure.

ganta.pra... at ganta.pra... at
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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