R_CUTOFF vdWaals pair potential

JanLos j.... at science.ru.nl
Tue Dec 17 12:35:30 CET 2013


Dear CP2K developpers,
I  was wondering about the comment in the section
"FORCE_EVAL/DFT/XC/VDW_POTENTIAL/PAIR_POTENTIAL/R_CUTOFF",
saying "/The cutoff will be 2 times this value". /
If I stick to the default value of 10.06 Angstrom for this parameter,
the cut-off will be 20.12 Angstrom, which is pretty large, but OK.
If this is really what is applied, then it would imply that for a cubic 
simulation
box of 20 A cube with periodic boundary conditions, R_CUTOFF should not
be set larger than 5.0 Angstrom in order to NOT exceed recommended
maximal value for this box size, namely half the box size. Do I see this 
correctly ?
It's just that the comment " /The cutoff will be 2 times this value/" 
confuses me,
asking myself why this input parameter been defined in this way.
By the way, is the minimal image convention applied for the calculation
of these interactions ?
Regards,                  Jan Los

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