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plotxct code input keywords (plotxct.inp)

Required keywords

Optional keywords

Keyword documentation

K-point 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 k-points 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 k-points but only a few of them give sizable contribution.

q_shift [array of integers]

q-shift 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 k-points, symmetries, and eqp corrections.

  • 3 = high - full dump of the reduced and unfolded k-points.

  • 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 real-space 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 real-space 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

hole_spin [integer]

electron_spin [integer]