wannier keywords
Wannier function calculator
wannier.bandi
Band index range for the inner energy window. If wannier.bandi is given, wannier.innwin will be generated using wannier.bandi. If both wannier.bandi and wannier.innwin aren’t set, RESCU will compute the Wannier function of all bands fully comprised in the outer window.
type: array
size: [1,2]
example: wannier.bandi = [2,6]
wannier.innwin
The inner energy window, also know as the frozen window, determines which Bloch states to be preserved identically in the projected manifold. If wannier.bandi, wannier.innwin will be generated using wannier.bandi. If both wannier.bandi and wannier.innwin aren’t set, RESCU will compute the Wannier function of all bands fully comprised in the outer window.
type: array
size: [1,2]
example: wannier.innwin = [-0.4 -0.1]
wannier.outwin
The outer energy window determines which Bloch states are included in the projected manifold. The states comprised in the outer window but not the inner window can be discarded such as to yield a maximally smooth subspace for the Wannier function generation. If wannier.outwin isn’t set, RESCU will set it equal to the interval given by wannier.bandi and wannier.innwin.
type: array
size: [1,2]
example: wannier.outwin = [-0.4 -0.1]
wannier.maxit
Maximal number of iterations (used during the subspace smoothing procedure and the spread functional optimization).
type: scalar
default: 100
example: wannier.maxit = 50
wannier.mixbeta
Mixing fraction of the Wannier function calculator (used during the subspace smoothing procedure).
type: scalar
default: 0.5
example: wannier.mixbeta = 0.45
wannier.niterSD
Number of steepest-descent iterations prior to the conjugate gradient algorithm during the spread functional optimization.
type: scalar
default: 1
example: wannier.niterSD = 1
wannier.omgTol
Optimization tolerance. The optimization procedure will stop once the spread functional changes by less than the prescribed tolerance (used during the subspace smoothing procedure and the spread functional optimization). The tolerance is relative, which means for example that if wannier.omgTol = 1e-4 the calculation will stop once the functional is precise to 4 digits.
type: scalar
default: 1e-05
example: wannier.omgTol = 1e-4
wannier.optAlgo
Algorithm employed to perform the spread function minimization. SD and CG stand for steepest-descent and conjugate gradient respectively.
type: string
default: 1e-05
allowed: 'SD','CG'
example: wannier.optAlgo = 'CG'
wannier.orbi
Array containing the indices of the orbitals used to construct an initial guess for the maximally localized Wannier gauge.
type: array
default: 1e-05
size: [inf,1]
example: wannier.orbi = [1 3:5]
wannier.sdalpha
Step scaling for the steepest-descent algorithm (used during the spread functional optimization). 0.5 is usually stable, 1 is marginally stable.
type: scalar
default: 0.5
example: wannier.sdalpha = 0.5
wannier.shiftEf
Shift the energy windows by the Fermi energy, i.e. the energy windows are relative to the Fermi energy.
type: scalar
default: false
allowed: true,false
example: wannier.shiftEf = true
wannier.status
Compute Wannier functions if wannier.status = true.
type: scalar
default: false
allowed: true,false
example: wannier.status = true