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

HERRERO SABOYA GABRIELA p1614665 gabriela.herrero-saboya at etu.univ-lyon1.fr
Mon Apr 3 14:38:04 CEST 2017

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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