Dear all Can xcrysden choose the plane freely? In my case, the simulation box vector is not parallel to the molecule's plane that I am interested in, So I choose another spaning vector that parallel to the molecule's plane when I transform the *.RHO to *.XSF, after that I check the charge by Xcrysden--->Grid, I found that the charge is not on the atom but on the corner of the box, why? whether Xcrysden can choose plane freely or not ? Or I have to do a single point calculation by choosing another simulation box Thank you very much.
Best wishes, Gao Min
