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Ideas

  • try special metric in reciprocal space
  • change number of steps in rmm-diis: https://wiki.fysik.dtu.dk/gpaw/devel/projects/rmmdiis.html (jussi also suggested this)
  • aj thought having a way of changing calculator/mixer parameters mid-SCF loop would be very valuable, and would require only very high-level coding.
  • aj/thomas thought that slow-cg-at-start followed by fast-rmm-diis-later might help
  • thomas thought looking at the problematic convergence behavior might help guide us (e.g. "oscillations" or "blowup")
  • dacapo/gpaw-pw "binary search"
  • aj thought having a way of changing calculator/mixer parameters mid-SCF loop would be very valuable, and would require only very high-level coding.
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