spinw.unitcell method

Syntax

cellInfo = unitcell(obj, idx)

Description

cellInfo = unitcell(obj, idx) returns information on symmetry inequivalent atoms and allowing to subselect certain atoms using the idx index vector.

Examples

The example keeps only the first and third symmetry inequivalent atoms in cryst object.

cryst.unit_cell = unitcell(cryst,[1 3]);

The example keeps only the atoms with labels 'O' (Oxygen) atoms in cryst object.

cryst.unit_cell = unitcell(cryst,'O');

Input Arguments

obj

spinw object.

idx

Selects certain atoms. If undefined unit_cell(obj) or obj.unit_cell returns information on all atoms. The selection can be also done according to the atom labels, in this case either a string of the label or cell of strings for several labels can be given.

Output Arguments

cellInfo

Structure that contains all the fields of spinw.unit_cell.

See Also

spinw.addtwin | spinw.twinq | spinw.unit_cell