[Pw_forum] graphite cell optimization failed

[Paolo Giannozzi]

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