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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.
  • eliminate eigensolver as a culprit by calling it many times per SCF step (courtesy of Ask)
  • implement blocked-davidson method as described in "Solving large nonlinear generalized eigenvalue problems from Density Functional Theory calculations in parallel", Claus Bendtsen, Ole H. Nielsen, Lars B. Hansen, in Applied Numerical Mathematics 37 (2001) 189-199. (courtesy of Ole/Jussi)
  • do we get the correct initial guess for eigenstates? (ole asked). Ask says "yes" because it's an explicit diagonalization using lcao.
  • try to make "initial guess" more the same in dacapo/gpaw
  • check initial guess using an answer converged with other mixer parameters to seed failing mixer parameter case?
  • redo the plot with only "convergence %" information, and post to gpaw-developers
  • redo the plot with 340 vs. .2 (perhaps would reinforce the conventional wisdom?)
  • somehow "visualize" the oscillation (perhaps do temperature plots of residuals)
  • look at the norm of the residual (compared to rho_converged)
  • try to understand D_ap better
  • try to go through the math (e.g. mixing, special metric)
  • read dacapo code
  • read gpaw code and link to math
  • read GPAW paper
  • some way to eliminate the D's
  • does the special metric work (and mixing) correctly on n-tilde?
  • simpler test (single atom?)
  • understand the FDoperator in mixer.py
  • does GPAW ever use real-space density (yes, it must for plotting charge densities etc).
  • confirm that new setups just add D_ap
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