GROUP THEORY SYMBOL

GOShift

GOShift
is an option to shift the energies of a calculated band structure by a fixed value.

DetailsDetails

  • Sometimes it is necessary to align the calculated band structures energetically with results from literature or other own calculations. For that purpose the whole band structure can be shifted by a value defined by GOShift.
  • Typical values for GOShift are:
  • eshiftreal number in the units used for the calculation of the band structure
  • This option is used by: GTBands bullet GTBandsPlot ▫ GTBandStructure

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First load the package :

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TH TB Hamiltonion in two-center form for the fcc structure with s p^3d^5 basis is read from the file. The parameters for Cu are taken from the database.

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The parameters of the hamiltonian are substituted by the values for Cu.

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The standard k-path for the fcc structure is generated.

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Plot of the bandstructure without shift.

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The band structure is shifted to shift Gamma_1 to 0 Ryd.

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