# plotxct code input keywords (plotxct.inp)

## 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.

### 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.

#### 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