[Pw_forum] Disparities between HPC's

[Paolo Giannozzi]

On Feb 15, 2013, at 13:55 , Jack Davis wrote:

> Please find the extra files attached. The only difference
> is the number of cores each calculation was run with.

no: the code version is also different. Since the default
initialization has recently changed, starting wave-functions
are also different. Anyway: apparently there is no significant
difference between the two calculations. So my conclusion
is that it is one of those unfortunate cases in which the
self-consistent procedure is unstable and can easily go
awry for no clear reason. It doesn't seem a problem of
a specific machine.

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222