GROUP THEORY SYMBOL

GOStore

GOStore
is an option which controls the output of data to files.

DetailsDetails

  • Sometimes it is useful to store results of a calculation for usage in other investigations or to avoid a recalculation due to the large calculation time. GOStore is used in the electronic structure part of GTPack to control the output of band structures, density of states or eigenvectors (used for the construction of wave functions).
  • Typical values for GOStore are:
  • 0No output of data
    fileoutput of band structure or density of states to file
    {file1,file2}output of band structure to file1 and eigenvectors to file2
  • This option is used by: GTBands bullet GTBandStructure bullet GTDensityOfStatesPlot bullet GTDensityOfStates bullet GTDensityOfStatesRS bullet GTPhMPBFields

ExamplesExamplesopen allclose all

Basic Examples  (6)Basic Examples  (6)

First load the package:

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The calculation of band structure and density of states of Cu are used as an example.

Read and parametrize the Hamiltonian

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GOStore is an option of several commands in the electronic structure package.

GTBands

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Only the bands will be stored.

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Calculate and store the bands and the eigenvectors.

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GTBandStructure

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GTDensityOfStates

Store the calculated DOS.

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GTDensityOfStatesPlot

Store the calculated DOS.

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GTDensityOfStatesRS

Read the real space tight-binding Hamiltonian for GaAs.

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Store the calculated DOS.

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