[Pw_forum] bfgs error

[Paolo Giannozzi]

On Jul 30, 2007, at 1:25 , brsahu at physics.utexas.edu wrote:

> The solution suggested in the mailing list (scf convergence criteria
> can not be greater than the force criteria) is contrary to my inputs
> as
>
>   Total force =     0.003851     Total SCF correction =     0.000054

other solutions to this problem have been suggested in the mailing list.
My favorite one is "do not waste time trying to over-optimize your  
atomic
positions". The forces you have are already very small. Stop the
optimization and go to the beach :-)

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy