Initial guess from previous SCF - Best method?

[MD Simulation]

Hello,

I'm making a script to run steered molecular dynamics and using CP2K to calculate DFT energy and forces.  I'd like to utilize the previous time step's converged SCF information to decrease the convergence timing of the next energy/force calculation.  What is the best methods to read in the old data?

Thanks,

Stacey

[Thomas Kühne]

Dear Stacey, 

the default settings EXTRAPOLATION ASPC & EXTRAPOLATION_ORDER 2-4 

are already pretty good for simulations for most systems. USE_GUESS RESTART 

will allow you to resort from your previous WF. 

Cheers, 

Thomas

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/72e0606d-be68-4646-9e83-a0dde90271fe%40googlegroups.com.

==============================

Thomas D. Kühne

Dynamics of Condensed Matter

Chair of Theoretical Chemistry

University of Paderborn

Warburger Str. 100

D-33098 Paderborn

Germany

tdku...@mail.upb.de

+49/(0)5251/60-5726