[Q-e-developers] PBE XC functionals

[Paolo Giannozzi]

I just converted a few parameters of the PBE functionals, previously
written with 6 significant figures or so, to full precision. Nothing
changes, but the truncation was leading to tiny differences with respect to
other implementations of XC functionals. I also updated the tests (this is
why nobody received  the commit message: it was too big and didn't go
through the mailing list). I am reporting this because i) I think it is
important, and ii) there might be more cases like this to be discovered.

Paolo


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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