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