ase-run(1) Run calculations with ASE's calculators


ase-run ,calculator /[,options/] [,system, /...]


Run calculation with one of ASE's calculators: abinit, aims, asap, castep, cp2k, dftb, eam, elk, emt, exciting, fleur, gaussian, gpaw, gromacs, hotbit, jacapo, lammps, lammpslib, lj, mopac, morse, nwchem, octopus, siesta, tip3p, turbomole, vasp.


-h, --help
show this help message and exit
-t TAG, --tag=,TAG/
String tag added to filenames.
-p key=value,..., --parameters=,key=value/,...
Comma-separated key=value pairs of calculator specific parameters.
-d DATABASE, --database=,DATABASE/
Use a filename with a ".db" extension for a sqlite3 database or a ".json" extension for a simple json database. Default is no database
-S, --skip
Skip calculations already done.
Default value is "efsdMm" meaning calculate energy, forces, stress, dipole moment, total magnetic moment and atomic magnetic moments.
-f MAXIMUM_FORCE, --maximum-force=,MAXIMUM_FORCE/
Relax internal coordinates.
Constrain atoms with tags T1, T2, ...
-s MAXIMUM_STRESS, --maximum-stress=,MAXIMUM_STRESS/
Relax unit-cell and internal coordinates.
Use "-E 5,2.0" for 5 lattice constants ranging from -2.0% to +2.0%.
Selects the type of eos.
-i, --interactive-python-session
-c COLLECTION, --collection=,COLLECTION/
Modify atoms with Python statement. Example: --modify="atoms.positions[-1,2]+=0.1".
Perform operation after calculation. Example: --after="atoms.calc.write(...)"