JDFTx  1.4.2
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
ionic-minimize

Syntax:

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

Description:

where possible keys and value types are:

  • alphaTincreaseFactor: step size increase factor when curvature is wrong in linmin
  • alphaTmin : minimum test step size
  • alphaTreduceFactor : step size reduction factor when energy increases in linmin
  • alphaTstart : initial test step size (constant step-size factor for Relax linmin)
  • dirUpdateScheme : FletcherReeves|HestenesStiefel|L-BFGS|PolakRibiere|SteepestDescent (search direction method)
  • energyDiffThreshold : convergence threshold for energy difference between successive iterations
  • fdTest : no|yes, whether to perform a finite difference test
  • history : number of past states and gradients retained for L-BFGS
  • knormThreshold : convergence threshold for gradient (preconditioned) norm
  • linminMethod : CubicWolfe|DirUpdateRecommended|Quad|Relax (line minimization method)
  • nAlphaAdjustMax : maximum step-size adjustments per linmin
  • nEnergyDiff : number of iteration pairs that must satisfy energyDiffThreshold
  • nIterations : maximum iterations (single point calculation if 0)
  • updateTestStepSize : no|yes, whether test step size is updated
  • wolfeEnergy : dimensionless energy threshold for Wolfe linmin stopping criterion
  • wolfeGradient : dimensionless gradient threshold for Wolfe linmin stopping criterion

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

Properties:

Requires:     (None)

Forbids:     (None)

Allow multiple:    no

Default:

ionic-minimize  \
    dirUpdateScheme      L-BFGS \
    linminMethod         DirUpdateRecommended \
    nIterations          0 \
    history              15 \
    knormThreshold       0.0001 \
    energyDiffThreshold  1e-06 \
    nEnergyDiff          2 \
    alphaTstart          1 \
    alphaTmin            1e-10 \
    updateTestStepSize   yes \
    alphaTreduceFactor   0.1 \
    alphaTincreaseFactor 3 \
    nAlphaAdjustMax      3 \
    wolfeEnergy          0.0001 \
    wolfeGradient        0.9 \
    fdTest               no

Back to: Input file documentation or Index of commands