GOMLPreoptimize

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GOMLPreoptimize

Section Calculation Modes::Geometry Optimization
Type logical
Default yes (if compiled with MatterSim)

If true, a machine-learned force field is used to pre-optimize the geometry, once, before the actual optimization starts. Currently, only uses MatterSim. This is not compatible with GOCalculator=mattersim. Requires Octopus to be compiled with MatterSim; the default is no otherwise. The default is also no for GOCalculator=mattersim, and when relaxing the cell of a system which is not periodic along all three directions. The pre-optimization keeps the coordinates fixed by GOConstrains and GOCenter, as well as the atoms of a fixed species.


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