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pymatgen convergence check is too slow #3

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wladerer opened this issue Nov 15, 2023 · 0 comments
Open

pymatgen convergence check is too slow #3

wladerer opened this issue Nov 15, 2023 · 0 comments

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@wladerer
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The current xml parser is too slow for large files from SOC calcs. Implement your own parser for the OSZICAR (if found). Add an option to check convergence statistics.

  • Oscillation
  • Cycles wrt NELM
  • Ionic steps
  • RMSE of charge density ?
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@wladerer