[Pw_forum] Fwd: about BFGS error

[Paolo Giannozzi]

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.
-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
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