[CP2K:345] Re: Geometry Optimization fails without proper messages

Teodoro Laino teodor... at gmail.com
Wed Oct 17 16:03:20 CEST 2007


Rad,

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.

Cheers
Teo

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