[Pw_forum] Fwd: about BFGS error
Paolo Giannozzi
paolo.giannozzi at uniud.it
Wed Jan 7 12:00:39 CET 2015
On Thu, 2014-12-25 at 14:31 +0530, Bipul Rakshit wrote:
> energy old = -317.7992983002 Ry
> energy new = -317.7992982807 Ry
> CASE: energy _new > energy _old
> so can I take "energy new" as my ground state total energy of the
> system, for the given configuration?
the difference between the two is negligible.
P.
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Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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