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plotxct code input keywords (plotxct.inp)

Required keywords

Optional keywords

Keyword documentation

Experimental features for testing purposes only


'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


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.