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

Matthias Krack matthia... at
Tue Jun 20 13:04:13 UTC 2017


due to my experience, such an approach does not pay off, since sloppy 
settings for CUTOFF, EPS_DEFAULT, or EPS_SCF result in noisy forces and a 
poor Hessian matrix which "confuses" the geometry optimizer and thus delays 
or even disables any convergence.


On Tuesday, 20 June 2017 14:30:57 UTC+2, ganta.... at wrote:
> 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) 
> 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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