> On 26 Jan 2016, at 20:02, Paolo Giannozzi <[email protected]> wrote:
>
>
> One should obtain the same numbers - within the errors due to roundoff,
> though - in serial, OpenMP, MPI execution, and on different machines, and
> with different compilers and mathematical libraries.
>
> ... actually, only at exact convergence, at least when using default
> wavefunction initialization: small differences come from different
> randomization of atomic wavefunctions. These however disappear as convergence
> is made tighter (but sometimes they don’t
Thanks Paolo & Stefano, that’s very useful information.
The convergence threshold was at 1.0e-9 and when I tightened it to 1.0e-12 it
improved the agreement significantly.
Best regards,
Nick
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