[CP2K:2759] units in GENPOT section

Juerg Hutter hut... at pci.uzh.ch
Tue Jun 15 09:23:55 CEST 2010


Hi

PERIODIC NONE takes care of this, no need to reduce
the cutoff radius.

regards

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Mon, 14 Jun 2010, Noam Bernstein wrote:

> On Wed, Jun 2, 2010 at 11:39 AM, Juerg Hutter <hut... at pci.uzh.ch> wrote:
>> Hi
>>
>> have a look at
>>
>> CP2K_INPUT / FORCE_EVAL / DFT / XC / VDW_POTENTIAL / PAIR_POTENTIAL
>>
>> for the Grimme vdW corrections.
>
> Thank you all for the information.  One last question, regarding vdW periodic
> images.  If the FORCE_EVAL&SUBSYS&CELL specifies PERIODIC NONE, will
> the Grimme correction respect that?  I.e. if I don't want periodic image
> interactions, do I need to make sure that my VDW pair potential R_CUTOFF
> is less than 1/2 the box size, or is turning off periodicity in CELL sufficient?
>
>      thanks,
>      Noam
>
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