GROUP THEORY SYMBOL

GOPosition

GOPosition
is an option during the construction of a cluster or shells.

DetailsDetails

  • Cluster construction: GTCluster
  • The spherical cluster is usually constructed with respect to the origin defined by the structure definition. If the basis contains more than one atom it is often a better choise to shift the origin. In case of two atoms in the basis the origin can be shifted betwenn the two basis atoms. This results in an equal number of atoms of both types.
  • Typical settings forGOPosition are:
  • 0no shift at all
    {xs,ys,zs}a shift vector
  • Shell construction: GTShells
  • Usually the positions of the atoms given in the shells are the positions from the construction of the cluster. Another choise is a relative position with respect to the position of the basis atom under consideration.
  • Typical settings forGOPosition are:
  • "Absolute"original cluster positions
    "Relative"positions relative to the basis atoms
  • This option is used by: GTCluster and GTShells

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

GOPosition is an option for GTCluster and GTShells.

First load the package:

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Cluster and shells will be constructed for the NaCl structure.

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GTCluster

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The origin is shifted now between the Na uand Se atoms. This leads to the same number of Zn and Se atoms.

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GTShells

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We consider only next neigbours.

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If GOPosition is set to “Relative” the relative position to the basis atom is stored, otherwise the position which is found in the cluster construction.

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