[CP2K-user] [CP2K:12123] Initial guess from previous SCF - Best method?

[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

> Am 23.08.2019 um 00:12 schrieb MD Simulation <mdsimula... at gmail.com>:
> 
> 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
> 
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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
tdku... at mail.upb.de
+49/(0)5251/60-5726

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