Properties used to define the size of the simulation cell, spece group symmetry and use of PBC.
Unit Cell and Space Group Properties
| Property | Type | Default | Description |
|---|---|---|---|
| a-axis | double | none | Length of thea-axis of the unit cell in Angstroms. There is no
default fora-axis. If it is not specified, the calculation is
treated as aperiodic.
|
| b-axis | double | a-axis | Length of the
b-axis of the unit cell in Angstroms.
|
| c-axis | double | a-axis | Length of the
c-axis of the unit cell in Angstroms.
|
| alpha | double | 90.0 | Angle between the
b-axis and
c-axis
of the unit cell in degrees.
|
| beta | double | 90.0 | Angle between the
a-axis and
c-axis
of the unit cell in degrees.
|
| gamma | double | 90.0 | Angle between the
a-axis and
b-axis
of the unit cell in degrees.
|
| spacegroup | string | P 1 | One of the 230 space groups using the convention followed by the
PDB CRYST1 record, which is to use a Hermann-Mauguin symbol without
parenthesis, e.g.,
P 21 21 2 and using the full symbol,
e.g.,
C 1 2 1 instead of
C 2.
The defaut is
P 1 if an a-axis is specified, but not a space group.
Internal checks are performed to ensure unit cell parameters are
consistent with the symmetry of the space group.
|