generates symmetry equivalent atomic positions
[rSym, aIdx, isMoved, opMove, symName] = SW_GENATPOS(sym, r, fid, tol)
It generates all symmetry equivalent atomic positions from a given
symmetry number and coordinates of the input atoms. If fid is defined,
the result is printed onto the command window.
Input:
sym Line index in the symmetry.dat file or string of the
symmetry operators or a cell containing the output of
sw_gencoord().
r Atomic position in lattice units, dimensions are [3 nAtom].
fid Optional input, the file identifier to print the result.
0 No output printed (Default)
1 Output printed onto the screen (Command Window)
fid Use with the following command: fid = fopen(path)
tol Tolerance, distance within two atoms are considered
identical, default is 0.001 Angstrom. Necessary for badly
defines atomic positions (when atoms are not exactly on the
symmetry element) and to avoid numerical errors.
Output:
rSym All generated atomic positions, dimensions are
[3 nGenAtom].
aIdx The index of the symmetry inequivalent position for every
generated position, dimensions are [1 nGenAtom].
isMoved Cell each contains a vector with logical value, whether the
given operator moved the atom or not. Each vector has a
dimensions of [1 nSym], where the nSym is multiplicity of
the general position.
opMove The rotation operators for every moved atom, dimensions are
[3 3 nGenAtom].
symName String, the name of the space group.
See also SW, SW.ATOM, SW.MATOM, SW.GENCOUPLING, SW_GENCOORD, SW_GENSYM, SW_POINTSYM.