GROUP THEORY SYMBOL

GTTbSymmetrySingleBand

GTTbSymmetrySingleBand[eigenvector,orbitals, character table] performs the symmetry analysis for the band defined by the eigenvector. The point group of the system has character table. orbitals are the cartesian real spherical harmonics with respect to the basis set of the calculation.

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Basic Examples  (1)Basic Examples  (1)

First load the package:

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Read the wavefunctions

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  • See example to GTTbSymmetryBands : the 50th component of wave correspons to the X point. The 4th and 5th bands belog to X5.
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    The symmetry group at X is D4h. Thus we need the corresponding character table.

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    The list of orbitals is given by

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    Both bands belong to the irreducible representation X5.

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