positional arguments:¶

name/input-file output

optional arguments:¶

-h, --help

show this help message and exit

-M M1,M2,..., --magnetic-moment M1,M2,...

Magnetic moment(s). Use "-M 1" or "-M 2.3,-2.3".

--modify ...

Modify atoms with Python statement. Example: --modify="atoms.positions[-1,2]+=0.1".

-V VACUUM, --vacuum VACUUM

Amount of vacuum to add around isolated atoms (in Angstrom).

-v VACUUM0, --vacuum0 VACUUM0

Deprecated. Use -V or --vacuum instead.

--unit-cell UNIT_CELL

Unit cell. Examples: "10.0" or "9,10,11" (in Angstrom).

--bond-length BOND_LENGTH

Bond length of dimer in Angstrom.

-x {sc,fcc,bcc,hcp,diamond,zincblende,rocksalt,cesiumchloride,fluorite,wurtzite}, --crystal-structure {sc,fcc,bcc,hcp,diamond,zincblende,rocksalt,cesiumchloride,fluorite,wurtzite}

Crystal structure.

-a LATTICE_CONSTANT, --lattice-constant LATTICE_CONSTANT

Lattice constant(s) in Angstrom.

--orthorhombic

Use orthorhombic unit cell.

--cubic

Use cubic unit cell.

-r REPEAT, --repeat REPEAT

Repeat unit cell. Use "-r 2" or "-r 2,3,1".

-g, --gui

--periodic