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)
- 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 (null) \
linminMethod (null) \
nIterations 1535497424 \
history 1535497456 \
knormThreshold 6.91778e-310 \
energyDiffThreshold 1e-08 \
nEnergyDiff 1405216432 \
alphaTstart 6.91778e-310 \
alphaTmin 6.95258e-310 \
updateTestStepSize (null) \
alphaTreduceFactor 6.95258e-310 \
alphaTincreaseFactor 6.91778e-310 \
nAlphaAdjustMax 1405216304 \
wolfeEnergy 6.91778e-310 \
wolfeGradient 6.91778e-310 \
fdTest no
Back to: Input file documentation or Index of commands