GROUP THEORY SYMBOL

GOMethod

GOMethod
is an option to control the manipulation of a cluster.

DetailsDetails

  • For GTClusterManipulate possible settings for GOMethod are:
  • "AddAtoms"Adds additional atoms to the cluster
    "CutPlane"Cuts a plane out of a cluster
    "CutSphere"Cuts sphere out of cluster around a given position
    "Project"Projects the atoms in the cluster to plane z=0
    "RemoveAtoms"Removes atoms from th cluster
    "RemoveType"Removes atoms of a certain type from the cluster
    "Rotate"Rotates the whole cluster
    "SelectType"Selects atoms of a certain type
    "Slab"Cuts a slab out of the cluster
    "Surface"Generates a surface
    "SymmetryElement"Applies a symmetry operation to the whole cluster
    "Translate"Translates the whole cluster
    "Impurities"Substitutes atoms in cluster randomly
  • For GTGetIrep possible settings for GOMethod are
  • "Flodmark"algorithm according to S. Flodmark, E. Blokker, International Journal of Quantum Chemistry,1967, 1, 703-711
    "Cornwell"algorithm according to J. Cornwell, Academic Press, 1984
  • This option is used by: GTClusterManipulate bullet GTGetIrep

ExamplesExamplesopen allclose all

Basic Examples  (14)Basic Examples  (14)

First load the package:

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Load the structure from a file and extract the the strcuture for Barium titanate.

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Generate the cluster.

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Now the cluster can be plotted:

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Several manipulations are controlled by a keyword only, but other have to be accompanied by some detailed information to perform the action.

"Help"

The help option allows to get an overview of all implemented manipulations.

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"AddAtoms"

Atoms can be added to the cluster.

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In this plot the colors from ElementData are used. We can also provide a custom color scheme.

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In this case one has to order the colors with respect to the alphabet for all atoms.

"CutPlane"

A plane is defined by the normal vector to the plane and one point lying in the plane.

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"CutSphere"

A spherical cluster is cut out of the cluster around a given position.

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After cutting out the new sphere, it might be translated such, the the center of the cluster becomes the origin. In the original cluster a Ti atom was in the center of the cluster. Now an O atom is located in the center of the smaller cluster.

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"Project"

The atoms in the cluster will be projected to the plane z=0. Here, the atoms in the slab will be projected. Several atoms might be projected to the same position in the z=0 plane

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"RemoveAtoms"

Single atoms can be removed from the cluster.

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"RemoveType"

Atoms of a special type will be removed from the cluster. Here, the Ba atoms will be removed from the cluster with surface.

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"Rotate"

The whole cluster will be rotated. The rotation can be defined in two ways. First, a list of two vectors is given. The first vector will be transformed to the second vector. Second, a scalar and a vector is given. The scalar represents the rotation angle and the vector defines the rotation axis. We take a small cluster to demonstrate the action. To see better what happens, the coordinate system is drawn. Also the direction which should be the new z-axis is marked.

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We want to rotate the 110 direction to the z-axis, to get a Ba atom on the z-axis

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In another mode the cluster can be rotated by a given angle around a given axis.

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"SelectType"

Atoms of a special type will be selected from the cluster. Only those atoms will be shown. Here, Ti atoms will be selected from the cluster with suface.

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"Slab"

A certain number of layers will be cut out of the cluster. Needs a cluster surfacet. The layers are counted for z<=0.

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"Surface"

A surface will be created.

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"SymmetryElement"

While Rotate allows a rotation by an arbitrary angle, SymmetryElement applies a symmetry element of a certain point group. The cluster has not to be invariant under this operation.

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We want to to apply to the cluster.

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"Translate"

The whole cluster will be shifted by the given vector. This can be used to place the origin of the coordinate system into another atom.

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"Impurities"

50% of the Ti atoms will be substitute by Fe atoms.A larger cluster is created.

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