JDFTx  1.2.1
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
lcao-params

Syntax:

lcao-params [<nIter>=-1] [<Ediff>=1e-6] [<smeaingWidth>=1e-3]

Description:

Control LCAO wavefunction initialization:

  • <nIter>: maximum subspace iterations in LCAO (negative => auto-select)
  • <Ediff>: energy-difference convergence threshold for subspace iteration
  • <smearingWidth>: smearing width for the subspace iteration for constant fillings calculations. If present, the smearing width from elec-smearing overrides this.

Properties:

Requires:     (None)

Forbids:     (None)

Allow multiple:    no

Default:

lcao-params -1 1e-06 0.001

Back to: Input file documentation or Index of commands