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plotxct code input keywords (plotxct.inp)

Required keywords

Optional keywords

Keyword documentation

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.