spinw.couplingtable method

bonds = COUPLINGTABLE(obj,{bondIdx})

Input:

obj spinw class object. bondIdx List of bond indices, by default all bonds will be output. Optional. If a bond index is mutiplied by -1, the table output is a matlab built in table type, works only for Matlab R2013b or later versions.

Output:

bonds is a struct type data that contains the following fields: table Matrix, where every column defines a bond. The rows are the following: (dl_x, dl_y, dl_z, atom1, atom2, idx, mat_idx1, mat_idx2, mat_idx3). Where (dl_x, dl_y, dl_z) defines the translation vector between the origin of the unit cells of the two interacting atom (if they are in the same unit cell, all three components are zero) from atom1 to atom2. atom1 and atom2 are the indices of the atoms in the obj.matom list. idx is the index of the bond, where equivalent bonds have identical indices, typically index is increasing with bond length. The last 3 rows (mat_idx) contains pointers to matrices if they are defined, otherwise zeros. bondv Additional information for every bond defined in the .table field. The first three rows define the vector pointing from atom1 to atom2 in lattice units. The last row define the bond length in Angstrom. matrix Contains the coupling matrix for every bond, dimensions are [3 3 nCoupling].

Example:

… crystal.gencoupling bonds = crystal.couplingtable(-[1 2 3]).table

This will list only the 1st, 2nd and 3rd neighbour bonds in a formatted table.

See also SPINW.MATOM, SPINW.INTMATRIX, SPINW.ADDCOUPLING, SPINW.GENCOUPLING.