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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