W

Name Walltime
Section Execution::IO
Type float
Default 0

Time in minutes before which the restart file will be written. This is to make sure that at least one restart file can be written before the code might be killed to to exceeding the given CPU time. If a finite time (in minutes) is specified, the code will write the restart file when the next iteration (plus the RestartWriteTime) would exceed the given time. A value less than 1 second (1/60 minutes) will disable the timer.

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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.
  

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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.
  

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

Prefix for wannier90 files

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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.

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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.

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Name WorkDir
Section Execution::IO
Type string
Default “."

By default, all files are written and read from the working directory, i.e. the directory from which the executable was launched. This behavior can be changed by setting this variable. If you set WorkDir to a name other than ".", the following directories are written and read in that directory:

"casida/"

"em_resp_fd/"

"em_resp/"

"geom/"

"kdotp/"

"local.general"

"pcm/"

"profiling/"

"restart/"

"static/"

"td.general/"

"vdw/"

"vib_modes/"

Furthermore, some of the debug information (see Debug) is also written to WorkDir and the non-absolute paths defined in OutputIterDir are relative to WorkDir.

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