[CP2K:345] Re: Geometry Optimization fails without proper messages
teodor... at gmail.com
Wed Oct 17 16:03:20 CEST 2007
Valery can for sure comment more deeply about the part he was
mentioning with you.
Regarding the keyword:
> So when I say "USE_LINEAR_FIT CG" does CP2K invoke those efficient
> algorithms for energy calculations or it is diiferent way of setting
> up the input.
the answer is: NO.
USE_LINEAR_FIT_CG is only using a linear fit for the line search of
the CG geometry-optimization algorithm.
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