speeding up scf with OT

Carlo carlom... at gmail.com
Thu Jun 12 06:56:32 UTC 2014


Dear users,

I am a real newby with cp2k, I would like to use it to optimize a structure 
geometry.
I have a problem with the scf convergence. I see that the total energy is 
constantly decreasing during the OT steps, but after 300 steps it is still 
not converged.
Could you reccomend any useful tips to increase the speed, like mixing, etc?

What do you think about the basis set + pp I am using?


Thank you,
Carlo
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