[CP2K-user] [CP2K:15705] How to get a equilibrium structure quickly with a random configuration of different atoms

Thomas Kühne tku... at gmail.com
Thu Jul 8 11:04:08 UTC 2021

Dear Yiwei Sun, 

> In order to get a equilibrium structure quickly, can I run AIMD with some paremeters (like EPS_SCF ) with a low precision at first, when it is nearly equilibrium, then I change them to high precision. Does this procedure can get a reasonable outcome?

yes there is nothing wrong with that. However, much more important than to reduce to time of an individual AIMD timestep is to reduce the number of necessary AIMD timesteps to reach equipartition in the first place. 
Most importantly is to use massive thermostating, i.e. REGION MASSIVE to couple to all degree of freedom, TYPE CSVR and a rather low time constant, e.g. TIMECON 20.0 

Thomas Kühne
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
thomas... at upb.de

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