Thanks for your help. Indeed, I could compute the 3 x 3 (x,y) plane using 4 x 4 x 6 (nxsh,nysh,nzsh) nearest neighbor cells in case.in5 (manual page 175). -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200908/08f8ce04/attachment.htm>