oct-unfold
Name UnfoldEnergyStep
Section Utilities::oct-unfold
Type float
Default 0
Specifies the energy resolution for the unfolded band structure.
If you specify 0, the resolution will be set to be 1/1000 points between UnfoldMinEnergy
and UnfoldMaxEnergy
Name UnfoldKPointsPath
Section Utilities::oct-unfold
Type block
Specifies the k-point path for which the unfolding need to be done.
The syntax is identical to KPointsPath.
Name UnfoldLatticeParameters
Section Utilities::oct-unfold
Type block
The lattice parameters of the primitive cell, on which unfolding is performed.
See the LatticeParameters variable for a more detailed description.
Name UnfoldLatticeVectors
Section Utilities::oct-unfold
Type block
Default simple cubic
Lattice vectors of the primitive cell on which the unfolding is performed.
See the LatticeVectors variable for a more detailed description.
Name UnfoldMaxEnergy
Section Utilities::oct-unfold
Type float
Specifies the end of the energy range for the unfolded band structure.
The default value correspond to the largest eigenvalue.
Name UnfoldMinEnergy
Section Utilities::oct-unfold
Type float
Specifies the start of the energy range for the unfolded band structure.
The default value correspond to the samllest eigenvalue.
Name UnfoldMode
Section Utilities::oct-unfold
Type flag
Default none
Specifies which stage of the unfolding tool to use
Options:
- unfold_setup:
Writes the list of k-points corresponding to the path specified by UnfoldKPointPath.
This list of k-point (unfold_kpt.dat) must be used for an unocc calculation of the supercell,
adding the line "include 'unfold_kpt.dat'" to the inp file and removing the KPointGrid information.
- unfold_run:
Perform the actual unfolding, based on the states obtained from the previous unocc run.