On Oct 23, 2006, at 8:28 , Srijan Kumar Saha wrote: > > I can bypass the problem and use smaller value of celldm (say 3 > angstrom) but I honestly want to know why my program is converging > for < 4.1 angstrom but not > for > 4.1 angstrom (even after 100 iterations)????????? Why 4.1 > angstrom is so sensitive??? bad data, bad pseudotentials, ... Paolo