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ConvRelEv

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ConvRelEv

Section SCF::Convergence
Type float
Default 0.0

Relative convergence of the sum of the eigenvalues:

ε=∣∑j=1Nocc(εjout−εjinp)∣∣∑j=1Noccεjout∣\varepsilon = \frac{ \left| \sum_{j=1}^{N_{occ}} ( \varepsilon_j^{out} - \varepsilon_j^{inp} ) \right|} {\left| \sum_{j=1}^{N_{occ}} \varepsilon_j^{out} \right|}

If this criterion is used, the SCF loop will only stop once it is fulfilled for two consecutive iterations.

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