[Pw_forum] BFGS & Wolfe condition

Marcello Rosini marcello.rosini at unimore.it
Thu Sep 20 17:38:54 CEST 2007

I' am performing a bfgs relaxation
after 3 scf cycles and one bfg relaxation I get
"wolfe condition not staisfied"
and the program stops.
Does anyone have suggestions?
NB: the forces acting on the atom a reasonably small and all the
positions are correct.
Here you can find the input and the output

thanks alot
rosini.marcello at unimo.it <mailto:rosini.marcello at unimo.it>
dipartimento di fisica <http://www.fisica.unimo.it>
Università degli studi di Modena e Reggio Emilia

via campi 213/a, 41100 Modena, Italy
tel +39 059 2055312  -  fax +39 059 2055616

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