i tried to calculate it for 110 plane using xcrysden but i think 110 plane was not really selected beacuse i got error. i request you to please send me the file .in5 for 110 plane thanks -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130523/dfcf8c60/attachment.htm>