kpoints

Specify the path in k space on which band structures should be calculated.

  • Input block

    • Short variant

    kpoints: [lattice-system] [steps]

    Extended variant

    kpoints:
    steps: [int]
    point: [string] [real] [real] [real]
    path: [string]

  • Default
    • none

  • Example
    • kpoints:  2d-hexagonal  40

    kpoints:
   steps:  50
   point:  G  0.0  0.0  0.0
   point:  X  0.5  0.0  0.0
   point:  Y  0.0  0.5  0.0
   point:  Y' 0.0 -0.5  0.0
   point:  M  0.5  0.5  0.0
   path:   Y'-G-Y-M-X-G-M|X-Y

dos

Specify parameters for the calculation of the density of states (DOS).

  • Input block

    • Extended variant

    dos:
    units: [string]
    range: [real] [real]
    std-dev: [real]
    points: [int]

  • Default
    • dos:
   units:   au
   range:   -0.75   0.50
   std-dev: 0.01
   points:  10000

  • Example
    • dos:
   units:     eV
   range:    -15.0  50.0
   std-dev:    0.3
   points:    20000

kmesh

Define the momentum-space grid by specifying the number of k points in each dimension.

  • Input line
    • kmesh: [int]x[int]x[int]
  • Default
    • none

  • Example
    • kmesh:  11x11x7

full-print

Print the full vector of band energies for all k points on a defined kmesh for an interval of bands defined by "print-bands".

  • Input line
    • full-print: [string]
  • Default
    • full-print: off

  • Example
    • full-print: on

print-bands

[interval] is a single integer defining half the number of bands distributed symmetrically around the Fermi level to be printed, or 2 integers separated by "-" defining the first and last bands to be printed.

Latest Posts

Latest Publications

Useful Links

Our Contacts

Hylleraas Centre
Department of Chemistry
UiT The Arctic University of Norway
Tromsø, NO-9037 Norway
Email: info@respectprogram.eu