<html> <head> <meta http-equiv="content-type" content="text/html; charset=ISO-8859-1"> </head> <body bgcolor="#FFFFFF" text="#000000"> 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 </body> </html>