[Pw_forum] bfgs : error # 1

Paolo Giannozzi giannozz at democritos.it
Thu Apr 8 09:20:05 CEST 2010

Han Hsu wrote:

>      energy   old            =   -1350.7860624581 Ry
>      energy   new            =   -1350.7860605130 Ry

sometimes, very close to convergence, numerical noise
on forces confuses the bfgs algorithm. You are at almost
perfect convergence anyway.

Paolo Giannozzi, Democritos and University of Udine, Italy

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