[Pw_forum] WARNING: something is going wrong

[Paolo Giannozzi]

On Monday 26 September 2005 15:33, Alberto Milani wrote:

>      WARNING :  something is going wrong
>      resetting bfgs history

> What does it exactly mean ?

"exactly" I don't know, but basically the implementation of
the bgfs algorithm may run into trouble when you are very 
close to convergence (look at the forces: they are exceedingly 
small). Nothing to worry about.

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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