oct-wannier90

Name SCDMmu
Section Utilities::oct-wannier90
Type float

Energy range up to which states are considered for SCDM.

Name SCDMsigma
Section Utilities::oct-wannier90
Type float
Default 0.2

Broadening of SCDM smearing function.

Name Wannier90Files
Section Utilities::oct-wannier90
Type flag
Default w90_mmn + w90_amn + w90_eig

Specifies which files to generate. Example: w90_mmn + w90_unk

Options:

• w90_mmn:
  (see Wannier90 documentation)
  
• w90_unk:
  (see Wannier90 documentation)
  
• w90_amn:
  (see Wannier90 documentation)
  
• w90_eig:
  Eigenvalues. See Wannier90 documentation for more details.
  

Name Wannier90Mode
Section Utilities::oct-wannier90
Type integer
Default 0

Specifies which stage of the Wannier90 interface to use

Options:

• none:
  Nothing is done.
  
• w90_setup:
  Writes parts of the wannier90 input file w90_prefix.win corresponding to the octopus inp file. Importantly it generates the correct form of Monkhorst-Pack mesh written to the file w90_kpoints that has to be used in a gs calculation of Octopus by as include w90_kpoints instead of the %KpointsGrid block.
  
• w90_output:
  Generates the relevant files for a wannier90 run, specified by the variable W90_interface_files. This needs files previously generated by wannier90.x -pp w90
  
• w90_wannier:
  Parse the output of wannier90 to generate the Wannier states on the real-space grid. The states will be written in the folder wannier. By default, the states are written as binary files, similar to the Kohn-Sham states.

  Not implemented for spinor states.
  

Name Wannier90Prefix
Section Utilities::oct-wannier90
Type string
Default w90

Prefix for wannier90 files

Name Wannier90UseSCDM
Section Utilities::oct-wannier90
Type logical
Default no

By default oct-wannier90 uses the projection method to generate the .amn file. By setting this variable to yes, oct-wannier90 will use SCDM method instead.

Name Wannier90UseTD
Section Utilities::oct-wannier90
Type logical
Default no

By default oct-wannier90 uses the ground-state states to compute the necessary information. By setting this variable to yes, oct-wannier90 will use the TD states instead.