[Pw_forum] (Slightly) different energies based on ordering of atomic positions

[Mike Mehl]

Ah.  A glitch in the computer architecture, then.  Thanks Paolo.


On 04/17/2010 08:37 AM, Paolo Giannozzi wrote:
> This is what I got on a sp6 (FFT grids are slghtly different, the rest
> should be
> the same; I used the most recent version). The final steps of
> self-consistency
> are slightly different in the two cases, but the final results are the
> same (and
> the same as your second output)
>
> Paolo
>
>
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>
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-- 
Michael J. Mehl
Head, Center for Computational Materials Science
Naval Research Laboratory Code 6390
Washington DC