Only CELL_OPT with the given structure of the molecule

Florian Schiffmann flosch... at
Tue May 5 10:16:05 UTC 2015


CONSTRAINTS will only work as restraints in geometry and cell 
optimizations. There is one exception and that is the FIXED_ATOMS part of 
cp2k. For what you want to do, I would either recommend a restraint on the 
Fe-Fe distance via a COLVAR or using fixed atoms on your whole system and 
run a cell optimization.In the latter case use the Cell_opt method GEO_OPT 
and CG as minimizer. Not 100% sure CP2K will be happy about such drastic 
measures but it will either crash or do what you want.

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