plotxct
code input keywords (plotxct.inp
)
Required keywords
hole_position [array of integers]
plot_spin [integer]
plot_state [integer]
q_shift [array of integers]
supercell_size [array of integers]
Optional keywords
downsample [array of integers]
electron_spin [integer]
fullbz_replace
fullbz_write
hole_spin [integer]
integrate_x
integrate_y
integrate_z
no_bz_check
no_symmetries_fine_grid
no_symmetries_shifted_grid
only_psi2
restrict_kpoints [integer]
spinor
use_symmetries_fine_grid
use_symmetries_shifted_grid
use_wfn_hdf5
verbosity [integer]
Keyword documentation
Kpoint unfolding and symmetries
These flags define whether to use symmetries to unfold
the Brillouin zone or not in files. These flags should match the ones
you used in absorption.inp
.
no_symmetries_fine_grid
See absorption.inp
.
use_symmetries_fine_grid
See absorption.inp
.
no_symmetries_shifted_grid
See absorption.inp
.
use_symmetries_shifted_grid
See absorption.inp
.
Experimental features for testing purposes only
fullbz_replace
'unfolded BZ' is from the kpoints in the WFN file 'full BZ' is generated from the kgrid parameters in the WFN file See comments in Common/checkbz.f90 for more details Replace unfolded BZ with full BZ
fullbz_write
Write unfolded BZ and full BZ to files
Misc. parameters
plot_state [integer]
Index of state to be plotted, as it appears in eigenvectors
plot_spin [integer]
Index of spin component of the exciton to plot. Default is 1.
supercell_size [array of integers]
Size of supercell
hole_position [array of integers]
coordinates of the hole in crystal coordinates, in units of supercell lattice vectors (usually, the hole is near the center of the supercell) (e.g. center of 1 1 60 supercell should be written as 0.5 0.5 30.0)
restrict_kpoints [integer]
input option 'restrict_kpoints' reduces the sum over kpoints above to a sum over the specified number that give most of the contribution to the norm of eigenvectors. This is handy if there are many kpoints but only a few of them give sizable contribution.
q_shift [array of integers]
qshift used in the calculation of valence bands (WFNq_fi file) Only needed if restrict_kpoints is used, otherwise determined automatically.
verbosity [integer]
Verbosity level, options are:

1 = default

2 = medium  info about kpoints, symmetries, and eqp corrections.

3 = high  full dump of the reduced and unfolded kpoints.

4 = log  log of various function calls. Use to debug code.

5 = debug  extra debug statements. Use to debug code.

6 = max  only use if instructed to, severe performance downgrade.
Note that verbosity levels are cumulative. Most users will want to stick with level 1 and, at most, level 3. Only use level 4+ if debugging the code.
use_wfn_hdf5
To read wavefunctions in HDF5 format (WFN_fi.h5 and WFNq_fi.h5) Default is to read binary
downsample [array of integers]
Instead of calculating the exciton wavefunction on every realspace grid point, we can downsample the grid by the following factor (each number controls the downsampling for the corresponding particular axis [x,y,z]). Note that the realspace grid is rounded up, so that there will be at least one point no matter now much you downsample it!
only_psi2
Only output the exciton wavefunction modulus squared. This makes the output file 2/3 smaller. This option is mandatory if you want to integrate the result on a particular axis!
integrate_x
Umcomment if you want to integrate the wavefunction modulus squared along one or two directions. No normalization is performed. You'll also have to enable the only_psi2 flag to use the following options.
integrate_y
integrate_z
no_bz_check
Uncomment this option to bypass the extra checks that are performed when unfolding the BZ. This is usually safe to do if you are not unfolding the BZ.
spinor
For spinor wavefunctions, you need to specify the desired spin polarization for the constituent hole and electron states. 1 is up, 2 is down. Use keyword spinor to activate spinor functionality