[TCOD] Questions still left regarding TCOD dictionaries

[Björkman Torbjörn]

Hi Saulius,

> "These data items describe residual forces on atoms in the final
> structure. For a converged computation of a stable structure these
> should be close to 0.
>
> A residual force on a given atom should be computed with all other
> parameters, including all other atom positions, fixed. The force
> components for each atom are given as partial derivatives \d E/\d x,
> \d E/\d y and \d E/\d z, where E is the total energy of the system and
> x, y, and z are coordinates of the atom for which residual force is
> computed (the \d is the partial derivative sign)."
> 
> Is this OK? Or are other definitions used in fact?

This looks good and correct. Specifically, the convergence parameter is usually the maximal residual force on any one atom, this is what I think we should demand should be given. 

Regards,
Torbjörn


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Torbjörn Björkman, PhD
COMP, Aalto University School of Science
Espoo, Finland