On Mon, 2011-03-28 at 06:53 -0400, Eric Germaneau wrote: > It seems you've edited the wrong file.
I have edited what you sent. Anyway: now I see what is wrong. It is the final self-consistent calculation, performed as a test in order to verify the result with the basis ser calculated for the final cell (and not the initial one). I think it should be fixed now. More exactly: it shouldn't be any more wrong than it used to be , if the final cell is much larger than the starting one (the reason is that the FFT grid remains the same and may be no longer sufficient for a larger cell). Thank you for noticing this P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
