GroupTheory`
GroupTheory`
GTTbReadBands
GTTbReadBands[file,kpoints]
reads a tight-binding band structure, calculated with SimPack. kpoints is the list of k-vectors generated for the external calculation.
Details and Options
- The FORTRAN band structure program is usually helpful to calculate the band structure for a large amount of k-points for DOS calculations. It can be also used to calculate a band structure with modified or fitted parameter sets. For further use and comparisons such a band structure can be imported to GTPack.
- The following option can be used:
-
GOVerbose True Controls the output of additional information.
Examples
open allclose allBasic Examples (1)
Load the fcc Hamiltonian from file and prepare it for the calculation of the Cu band structure.
Choose the path in Brillouin zone and calculate the band structure.
A corresponding band structure was calculated by means of SimPack.
Set the k-vectors and read the band structure.
The band structures calculated in Mathematica and using the exported Hamiltonian in SimPack lead to the same result.
