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Mode: create

Syntax

atomsk --create <lattice> <a0> [<c0>] <sp1> [<sp2> <sp3>...] [orient (hkl)X (hkl)Y (hkl)Z] <outputfile> [<formats>] [options]

atomsk -C <lattice> <a0> [<c0>] <sp1> [<sp2> <sp3>...] [orient (hkl)X (hkl)Y (hkl)Z] [options] [<formats>] <outputfile>

Special syntax for nanotubes:

atomsk -C nanotube <a0> <m> <n> <sp1> [<sp2>] [options] [<formats>] <outputfile>

Description

This mode allows to create an atomic structure from scratch. For now, only a small number of very basic lattices can be created (see table below). By default the base vectors of the cubic systems created are X=[100], Y=[010] and Z=[001], but that can be changed (see below). For non-cubic systems, other orientations are not implemented yet.

The parameters associated with the create mode are:

The table below shows the acceptable entries for <lattice>, and the corresponding number of lattice constants and atom species that must be specified. For bcc lattice, entering two atom species will produce an interpenetrating simple cubic (aka "caesium chloride") lattice. For fcc lattice, entering two atom species will create an alloy of the two elements. For diamond lattice, entering two species will create a zincblende lattice; for zincblende, entering only one species will create a diamond lattice.

lattice Lattice constants Atom species
Simple cubic sc 1 1
Body-centered cubic bcc 1 1 or 2
Face-centered cubic fcc 1 1 or 2
L12 cubic L12 1 2
Fluorite fluorite 1 2
Diamond/zincblende diamond, dia
zincblende, zb
1 1 or 2
Cubic rock-salt rocksalt 1 2
Cubic perovskite perovskite, per 1 3
Hexagonal close-packed hcp 2 (a and c) 1 or 2
Wurtzite wurtzite, wz 2 (a and c) 2
Graphite graphite 2 (a and c) 1 or 2
Nanotube nanotube, NT 1 + m,n 1 or 2

Unit cells of cubic systems can be created with a given crystallographic orientation, if the keyword "orient" is appened after the atom species and is followed by the Miller indices hkl of the lattice in each cartesian direction X, Y and Z (see how to specify Miller indices). Note that the keyword "orient" must always appear immediately after the atom species, and should not be mistaken with the option -orient.

For creating a nanotube one has to specify one lattice parameter (that corresponds to the first neighbours distance), followed by the chiral indices m and n which must be integers. The unit cell of a nanotube is defined unambiguously only along the nanotube, which is along the Z axis here. In the other directions, Atomsk defines the lattice so that periodic replica form an hexagonal pattern as it is observed experimentally. You can tune the distance between periodic replica by changing the cell parameters. Note that the center of the nanotube is at (0,0) so it is easy to create multiwall nanotubes (create several nanotubes and merge them).

The name of the <outputfile> can be specified either before or after the mode. If no output file is specified but only output format(s) then the output file(s) will be named after the atom species.

If you use this mode with one or several options, then they will apply to the created system.

Beware that the system you create with this mode is not relaxed nor optimized.

Examples

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