[Pw_forum] NEB

Marcello Rosini marcello.rosini at unimore.it
Thu Mar 1 12:09:30 CET 2007

Hi all,
I'm using espresso 3.0 for calculating the neb on a surface. I'm using
the "broyden" method as suggested by the input file explanation.
Nevertheless the suggested method is "quick-min".
My question is: since NEB calculation is quite long, what is the best
compromise between time saving and accuracy?
Thanks for any suggestion
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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