Add control over the geo/cell opt convergence criteria

neumannrf / electronic-structure-experiment

Uses the CP2K software package to run DFT simulations on nanoporous materials.

Apache License 2.0

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Add control over the geo/cell opt convergence criteria #9

Closed lipelopesoliveira closed 8 months ago

lipelopesoliveira commented 8 months ago

This PR adds the new options --MaxIterations, --MaxDR, --RMSDR, --MaxForce, and --RMSForce to the structure_optimization.py script, allowing the direct control over the max number of geo/cell optimization steps and the convergence criteria for the optimization process.