Accessibility of max. SCF steps from user's perspective

dftbplus / skprogs

Basic programs for generating Slater-Koster files for the DFTB-method

GNU Lesser General Public License v3.0

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Accessibility of max. SCF steps from user's perspective #46

Closed vanderhe closed 1 year ago

vanderhe commented 1 year ago

To improve the flexibility of the pseudo-atom calculations, manually adjusting the maximum number of SCF steps would be helpful to deal with cases that (for any reason) do not converge within 120 steps (default).