wannier-minimize

Syntax:

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

Note: only available in calculations using the 'wannier' executable.

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)
• maxThreshold : no|yes, whether max component should be used for knorm
• 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:

wannier-minimize  \
    dirUpdateScheme      L-BFGS \
    linminMethod         DirUpdateRecommended \
    nIterations          100 \
    history              15 \
    knormThreshold       0 \
    maxThreshold         no \
    energyDiffThreshold  1e-08 \
    nEnergyDiff          2 \
    alphaTstart          1 \
    alphaTmin            1e-10 \
    updateTestStepSize   yes \
    alphaTreduceFactor   0.1 \
    alphaTincreaseFactor 3 \
    nAlphaAdjustMax      3 \
    wolfeEnergy          0.0001 \
    wolfeGradient        0.9 \
    fdTest               no

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