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Verify the convergence thresholds for cutoff energy #109

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WardLT opened this issue Sep 26, 2023 · 0 comments
Open

Verify the convergence thresholds for cutoff energy #109

WardLT opened this issue Sep 26, 2023 · 0 comments

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@WardLT
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WardLT commented Sep 26, 2023

Some of our molecules from MOSES (e.g., OEANLNUUYXIBHH-UHFFFAOYSA-N for a charge state of 1, B3LYP//def2-TZVPD) approach convergence of 0.02 eV/Angstrom but do not cross over many steps.

We should evaluate why they are not converging.

A few potential problems:

  1. Is our cell too small for these large molecules?
  2. Is the cutoff energy too low?
  3. Is the relative cutoff too low?
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