JDFTx  1.2.1
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electronic-scf <key1> <value1> <key2> <value2> ...


Enables self-consistent field optimization of electronic state. 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
  • eigDiffThreshold: convergence threshold for the RMS difference in KS eigenvalues between successive iterations
  • mixedVariable : whether density or potential will be mixed at each step
  • mixFractionMag : mix fraction for magnetization density / potential (default 1.5)
  • nEigSteps : number of eigenvalue steps per iteration (if 0, limited by electronic-minimize nIterations)
  • qKappa : wavevector for long-range damping. If negative (default), set to zero or fluid Debye wavevector as appropriate
  • qKerker : wavevector controlling Kerker preconditioning (default: 0.8 bohr^-1)
  • verbose : whether the inner eigenvalue solver will print or not

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


Requires:     elec-eigen-algo

Forbids:     fix-electron-density     fix-electron-potential

Allow multiple:    no

Default:     (None)

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