[DFTB-Plus-User] Condition to stop Geometry Optimization

[HERRERO SABOYA GABRIELA p1614665]

Dear DFTB+ community,


After performing several optimization calculations on molecules (using the Conjugate Gradient algorithm), I observed that the iterative procedure did not always stop right after obtaining a maximal force component under the threshold. In some cases, the procedure continued for one or even more geometry steps.


I was wondering if the algorithm has more conditions to conclude the geometry optimization (the manual specifically states that after obtaining a MaxForceComponent under the threshold the optimization is stopped).


?Best regards,


Gabriela Herrero

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