[Q-e-developers] [Pw_forum] Using scalapack in PW/tests causes failures

[Paolo Giannozzi]

On May 22, 2012, at 19:38 , Jack Deslippe wrote:

> discrepancy in pressure detected
> Reference: -14.46, You got: 94.93

oops ... there is a serious error in the calculation of the stress in
the Gamma-only case, in parallel. I don't think it is directly related
to Scalapack, though

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