Hi, I run scf calculation on a structure, the results converge in 52 iterations but 1 iteration has 1 *c_bands error* (24th iteration) of 1 eigen value, does this mean the entire calculation is not reliable or can this one iteration error be overlooked?
-- Regards, Swapnil Chandratre Graduate Student Dept. of Mechanical Engineering, University of Houston, Houston, TX (M)-713-294-9546 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110603/e7936a1d/attachment.htm
