JDFTx  1.2.1
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pcm-nonlinear-scf

Syntax:

pcm-nonlinear-scf <key1> <value1> <key2> <value2> ...

Description:

Enables self-consistent field optimization for nonlinear PCM fluids. Possible keys and value types to control SCF optimization:

  • energyDiffThreshold: convergence threshold for energy difference between successive iterations
  • history : number of past residuals that are cached and used for mixing
  • mixFraction : mix fraction (default 0.5)
  • nIterations : maximum iterations (single point calculation if 0)
  • qMetric : wavevector controlling the metric for overlaps (default: 0.8 bohr^-1)
  • residualThreshold : convergence threshold for the residual in the mixed variable

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

Properties:

Requires:     (None)

Forbids:     (None)

Allow multiple:    no

Default:     (None)

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