ase-build(1)
Build simple molecule or bulk structure
SYNOPSIS
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
