On Fri, 2012-09-21 at 10:10 +0100, Sakhrawi Taoufek wrote: > I made ??a pw.x calculation for the compound FeRh to estimate the value of > celldm(1), > the problem is that I always find a value that doubles the expected value
you know that celldm(1) is in Bohr radii and not in Angsttrom, don't you? P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
