[Wien] Question about accuracy.

[Peter Blaha]

> Using the new goto libraries (P4 and OPTERON) I found some differences in
> the results of the calculation in  comparison with an executable compiled
> with normal atlas_blas library.
> For a large case (64 atoms) the difference (see bellow) is around 0.7Ry in
> total energy and decreases at 0.05Ry for a small case (4 atoms) .
>
> My question is if there is any reason to be worried about that?

Don't trust these results. Use a slower, but correct BLAS.

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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