[Q-e-developers] hybrid functionals (CVS version of Q-E)

Paolo Giannozzi giannozz at democritos.it
Tue Apr 27 18:34:15 CEST 2010


Thank you for your tests.

> HSE "images" parallelization doesn't quite work

it should work now. There was a rather stupid problem, I think: many
images trying to delete the same file.

> In cases 6 and 10, the run terminates with "problems computing cholesky
> decomposition" piped to 'CRASH'

example 6 works for me on two different machines (my PC and a SP6);
I am currently trying to run example 10 on the sp6, but it is quite
a big job.

> I would first like to confirm which pseudopotentials from the repository
> should be used

it depends on what you want to test. If you want to test performances
only, any norm-conserving PP will do the job.

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy
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