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1.7 How can I find the space group of my crystal?

Use what='plot_bz' and look at the output. The space group is identified. In the case you have a structure with ibrav=0 and the primitive lattice vectors use the option find_ibrav=.TRUE. in the THERMO_PW input (see the THERMO_PW user's guide in the subsection Coordinates and structure). This option has presently some limitations. It does not work for noncollinear magnetic system, or for supercells, or when the Bravais lattice and the point group are incompatible.



2024-09-24