\(\renewcommand{\AA}{\text{Å}}\)
compute basal/atom command
Syntax
compute ID group-ID basal/atom
ID, group-ID are documented in compute command
basal/atom = style name of this compute command
Examples
compute 1 all basal/atom
Description
Defines a computation that calculates the hexagonal close-packed “c” lattice vector for each atom in the group. It does this by calculating the normal unit vector to the basal plane for each atom. The results enable efficient identification and characterization of twins and grains in hexagonal close-packed structures.
The output of the compute is thus the 3 components of a unit vector associated with each atom. The components are set to 0.0 for atoms not in the group.
Details of the calculation are given in (Barrett).
The neighbor list needed to compute this quantity is constructed each time the calculation is performed (i.e. each time a snapshot of atoms is dumped). Thus it can be inefficient to compute/dump this quantity too frequently or to have multiple compute/dump commands, each of which computes this quantity.
An example input script that uses this compute is provided in examples/PACKAGES/basal.
Output info
This compute calculates a per-atom array with three columns, which can be accessed by indices 1–3 by any command that uses per-atom values from a compute as input. See the Howto output doc page for an overview of LAMMPS output options.
The per-atom vector values are unitless since the three columns represent components of a unit vector.
Restrictions
This compute is part of the EXTRA-COMPUTE package. It is only enabled if LAMMPS was built with that package. See the Build package page for more info.
The output of this compute will be meaningless unless the atoms are on (or near) hcp lattice sites, since the calculation assumes a well-defined basal plane.
Default
none
(Barrett) Barrett, Tschopp, El Kadiri, Scripta Mat. 66, p.666 (2012).