ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

ASE Manual, Release 3.6.1.2828
7.8.1 Command line options
General options:
-h, --help Show help message and exit.
-t TAG, --tag=TAG String tag added to filenames.
-M , --magnetic-moment= Magnetic moment(s). Use “-M 1” or “-M
2.3,-2.3”.
-G, --gui Pop up ASE’s GUI.
-s, --write-summary Write summary.
--slice= Select subset of calculations using Python slice syntax. Use ”::2” to do
every second calculation and ”:-5” to do the last five.
-w FILENAME, --write-to-file=FILENAME Write configuration to file.
-i, --interactive-python-session Run calculation inside interactive Python session. A possible
$PYTHONSTARTUP script will be imported and the “atoms” variable refers
to the Atoms object.
-l, --use-lock-files Skip calculations where the json lock-file or result file already exists.
-R FMAX, --relax=FMAX Relax internal coordinates using L-BFGS algorithm.
-F , --fit= Find optimal bondlength and vibration frequency for dimer molecules or
optimal volume and bulk modulus for bulk systems using N points and a
variation from -x % to +x % for the bondlength or lattice constants.
--constrain-tags= Constrain atoms with tags T1, T2, ...
-k , --monkhorst-pack= Monkhorst-Pack sampling of BZ. Example:
“4,4,4”: 4x4x4 k-points, “4,4,4g”: same set of k-points shifted to include the
Gamma point.
--k-point-density=K_POINT_DENSITY Density of k-points in Å.
-p , --parameters= Comma-separated key=value pairs of calculator
specific parameters.
Options specific to the molecule task:
-v VACUUM, --vacuum=VACUUM Amount of vacuum to add around isolated systems (in
Angstrom).
--unit-cell=CELL Unit cell. Examples: “10.0” or “9,10,11” (in Angstrom).
--bond-length=BOND_LENGTH Bond length of dimer in Angstrom.
--atomize Calculate Atomization energies.
Options specific to the bulk task:
-x CRYSTAL_STRUCTURE, --crystal-structure=CRYSTAL_STRUCTURE Crystal structure.
-a LATTICE_CONSTANT, --lattice-constant=LATTICE_CONSTANT Lattice constant in Å.
--c-over-a=C_OVER_A c/a ratio.
-O, --orthorhombic Use orthorhombic unit cell.
-C, --cubic Use cubic unit cell.
-r REPEAT, --repeat=REPEAT Repeat unit cell. Use “-r 2” or “-r 2,3,1”.
80 Chapter 7. Documentation for modules in ASE