ase-build1
Build simple molecule or bulk structure
Usage
ase-build [options]
name/input-file
[output-file]
Options
-
-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).
-
--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 CRYSTAL_STRUCTURE, --crystal-structure=CRYSTAL_STRUCTURE -
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