speeding up scf with OT

Marcella Iannuzzi marci... at gmail.com
Thu Jul 24 07:36:21 UTC 2014

Dear Carlo

in your attached input  the basis set and PP for Pb kind seem not to be 
PP for 14 valence electrons and BS for 4 valence electrons.


On Thursday, June 12, 2014 8:56:32 AM UTC+2, Carlo wrote:
> 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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