JDFTx  1.7.0


perturb-minimize <key1> <value1> <key2> <value2> ...


where possible keys and value types are:

  • algorithm : CG|MINRES (linear solver algorithm)
  • CGBypass : bypass CG stopping criterion (residual increases 3 iterations in a row)
  • nIterations : maximum number of iterations
  • recomputeResidual : recompute residual every ten iterations (CG only)
  • residualDiffThreshold: terminate if difference in consecutive residuals falls below threshold (MINRES only)
  • residualTol : relative error of residual required to terminate solver (default value of 1e-4 is sufficient most of the time)

Any number of these key-value pairs may be specified in any order.


Requires:     (None)

Forbids:     (None)

Allow multiple:    no


perturb-minimize  \
    nIterations            0 \
    algorithm              MINRES \
    residualTol            0.0001 \
    residualDiffThreshold  0.0001 \
    CGBypass               no \
    recomputeResidual      no

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