[Pw_forum] Ionic forces not reducing

[Paolo Giannozzi]

On Mar 5, 2011, at 10:24 , Gabriele Sclauzero wrote:

> Defaults are often good

...but not always. I think that once upon a time, the convergency
threshold was reduced by a factor 1/update^2 (but the threshold
iself was defined in a different way). A reduction of a factor 10
means a similar reduction in the error on energies, but only
sqrt(10) or so in the error on forces. A default of 100 might be
more appropriate, I think, given the current default on conv_thr
(10^{-6})

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