Metallic system SCF convergence

[Виктор Овсянников]

Hello,

I'm trying to calculate energy and forces of Sc3N for further endometallofullerenes calculations, but the system cannot converge - SCF is stuck in the infinite loop of adding and subtracting the same value. Changing of xc functional, basis set, diagonalization or mixing method doesn't help. Input, output and xyz files are attached. Can anyone help with this issue, please?

[Fabian Ducry]

Hi,

You should switch to broyden mixing and lower the mixing fraction.

I added

      &MIXING
        METHOD BROYDEN_MIXING
        ALPHA 0.18
      &END MIXING

to the DFT%SCF section and the SCF converged nicely. You might want to play around a bit with ALPHA to find an optimal value for your system.

Best,

Fabian

[Виктор Овсянников]

Thank you very much

ср, 22 апр. 2020 г., 12:45 Fabian Ducry <fabia...@gmail.com>:

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