[CP2K:3105] MIN_DISP (fwd)

Rachel Glaves Rachel... at theochem.ruhr-uni-bochum.de
Wed Feb 16 17:31:56 CET 2011


Hi,

MIN_DISP is the minimum displacement which has to be sampled from the 
last hill before depositing the next hill, thus avoiding artefacts 
caused by the accumulation of Gaussians on top each other ("hill 
surfing"). A good rule of thumb for its value is 1.5 * SCALE, see

Ensing et al, J. Phys. Chem. B, 109, 6676--6687 (2005).

Cheers,

Rachel

On Tue, 15 Feb 2011, Ross, Sun wrote:

> Dear cp2k developers:
> 
> 1. Could you tell me the unit of "MIN_DISP" in 'CP2K_INPUT / MOTION /
> FREE_ENERGY / METADYN' section?
> 
> 2. Does it have the same meaning with "MOVEMENT CHECK" in CPMD?
> 
> 3. And, what is the suitable value. Can I set it to the same value
> with "SCALE"  the HILL wideth?
> 
> Looking forward your kindly reply.
> 
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====================================================
Rachel Glaves
Dept. of Theoretical Chemistry
Ruhr-Universitaet Bochum
Universitaetsstrasse 150
44801 Bochum
Germany
Phone:  +49 (0) 234 32 25471
Fax:    +49 (0) 234 32 14045
E-mail: rachel... at theochem.rub.de
====================================================




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