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Phase space

Short description

Calculate the three-phonon scattering surface.

Command line options:

Optional switches:

  • --qpoint value#1 value#2 value#3
    default value 0 0 0
    Specify the q-point for which to calculate the scattering surface.

  • --highsymmetrypoint value
    default value none
    Same as above, but you can specify the label of a high-symmetry point instead, e.g. "X" or "L".

  • --modespec value#1 [value#2...]
    default value 1 2 3 0 1 100
    Specify which surfaces to look at. 6 integers per surface: band1 band2 band3 plus/minus color opacity. Modes go from 1 to number of bands. plus/minus is 0 for plus events 1 for minus. Color from 1-3, opacity from 0-100.

  • --povray
    default value .false.
    Write POV-Ray script for rendering.

  • --intensities
    default value .false.
    Calculate intensities (matrix elements) as well.

  • --pv_theta_phi value#1 value#2
    default value 20 30
    Povray specification, theta and phi angles (in degrees) deteriming camera location.

  • --pv_quality value
    default value 9
    Povray rendering quality, 1-9 where 1 is worst.

  • --nband value
    default value -1
    Specify first band index

  • --qpoint_grid value#1 value#2 value#3, -qg value#1 value#2 value#3
    default value 26 26 26
    Density of q-point mesh for Brillouin zone integrations.

  • --readqmesh
    default value .false.
    Read the q-point mesh from file. To generate a q-mesh file, see the genkpoints utility.

  • --help, -h
    Print this help message

  • --version, -v
    Print version

Examples

phasespace_surface --highsymmetrypoint X

phasespace_surface --qpoint 0.1 0.2 0.3