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
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.