Is the initial system sufficiently equlibrated?

ferchault / APDFT

APDFT calculates quantumchemical results for many molecules at once.

https://ferchault.github.io/APDFT/

GNU General Public License v3.0

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Closed michasahre closed 3 years ago

michasahre commented 3 years ago

Is the density tightly enough converged? Are the ion position in equlibrium with a tighter conversion of density?