This manual describes the Spacegroup utility for generating crystal geometry from Hermann-Mauguin symbols and lattice parameters for use with the Elk code.
Spacegroup is a utility program designed to produce crystal geometry data for the Elk code. It accepts input defined by a Hermann-Mauguin symbol and lattice vector lengths and angles to generate the corresponding crystal structure. The tool supports all 230 space groups, providing a total of 530 possible symbols across various coordinate settings.
It produces crystal geometry for use with the Elk code from the space group defined by its Hermann-Mauguin symbol and lattice vector lengths and angles.
The utility recognizes all 230 space groups in various coordinate settings.
Only one input file, spacegroup.in, is required.