Syntax:
electronic-scf <key1> <value1> <key2> <value2> ...
Description:
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.
Properties:
Requires: elec-eigen-algo
Forbids: fix-electron-density fix-electron-potential
Allow multiple: no
Default: (None)
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