4.11 Space group determination

$\triangleright $ variable doSpaceGroup

Meaning: Determines space groups and also writes output in the crystallographic *.CIF-format (this makes your life easier when preparing publications, but beware that space groups may sometimes be under-determined if the relaxation was not very precise and if very stringent tolerances were set for the symmetry finder). This option is enabled thanks to the powerful symmetry code provided by H.T. Stokes.

Default: 1, if calculationType=3** (300, 301, 310, 311 — bulk crystals) and 0 otherwise.


1 : doSpaceGroup (0 - no space groups, 1 - determine space groups)

$\triangleright $ variable SymTolerance

Meaning: Precision for symmetry determination using the symmetry finder code of H.T. Stokes. Can be specified either as a number (in $\text {\r{A}}$) or as high | medium | low (= 0.05 | 0.10 | 0.20)

Default: medium


medium : SymTolerance