ase(1) manual page for ase 3.6.0


ase [options] system(s)


Run EMT calculation.


-h, --help
show this help message and exit
-t TAG, --tag=TAG
String tag added to filenames.
-M M1,M2,..., --magnetic-moment=M1,M2,...
Magnetic moment(s). Use "-M 1" or "-M 2.3,-2.3".
-G, --gui
Pop up ASE's GUI.
-s, --write-summary
Write summary.
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.
Run only systems containing specific element.
Modify system with Python statement. Example: "system.positions[-1,2]+=0.1". Warning: no spaces allowed!
Remove unfinished tasks from json file.
-R FMAX, --relax=FMAX
Relax internal coordinates using L-BFGS algorithm.
Constrain atoms with tags T1, T2, ...
-v VACUUM, --vacuum=VACUUM
Amount of vacuum to add around isolated systems (in Angstrom).
Unit cell. Examples: "10.0" or "9,10,11" (in Angstrom).
Bond length of dimer in Angstrom.
-F N,x, --fit=N,x
Find optimal bondlength and vibration frequency using N points and displacements from -x % to +x %.
Calculate Atomization energies.
-k K1,K2,K3, --monkhorst-pack=K1,K2,K3
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.
Density of k-points in Angstrom.
-p key=value,..., --parameters=key=value,...
Comma-separated key=value pairs of calculator specific parameters.