Dear all, I am doing test calculations for orthorhombic layered compounds having van der waals forces. i calculated the volume by varying c/a, b/a and a with energy and taken the minimum values of c/a, b/a and a. But my volume change is surprisingly 2% with experimental ( even van der waals forces having). I tried with the "vc-relax" for same system i found 12% volume change with experimental.I tried with psedopotentials also and the results are same.
I am very thankful any to solve this problem. Thanks in advance S.Appalakondaiah Research Scholar University of hyderabad Hyderabad India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110914/62e67db8/attachment.htm
