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 often be under-determined if relaxation was not very precise and if very stringent tolerances were set for the symmetry finder). This option is enabled thanks to the spglib-library https://atztogo.github.io/spglib/ code.

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

Format:

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

$\triangleright$ variable SymTolerance

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

Default: medium

Format:

medium : SymTolerance