NAME
ase-run - Run calculations with ASE's calculators
SYNOPSIS
ase-run calculator [options] [system, ...]
DESCRIPTION
Run calculation with one of ASE's calculators: abinit, aims, asap, castep, cp2k, demon, dftb, eam, elk, emt, exciting, fleur, gaussian, gpaw, gromacs, hotbit, jacapo, lammps, lammpslib, lj, mopac, morse, nwchem, octopus, onetep, siesta, tip3p, turbomole, vasp.
OPTIONS
- -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.
- --properties=PROPERTIES
-
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-tags=T1,T2,...
-
Constrain atoms with tags T1, T2, ...
- -s MAXIMUM_STRESS, --maximum-stress=MAXIMUM_STRESS
-
Relax unit-cell and internal coordinates.
- -E EQUATION_OF_STATE, --equation-of-state=EQUATION_OF_STATE
-
Use "-E 5,2.0" for 5 lattice constants ranging from -2.0% to +2.0%.
- --eos-type=EOS_TYPE
-
Selects the type of eos.
-i, --interactive-python-session
-c COLLECTION, --collection=COLLECTION
- --modify=...
-
Modify atoms with Python statement. Example: --modify="atoms.positions[-1,2]+=0.1".
- --after=AFTER
-
Perform operation after calculation. Example: --after="atoms.calc.write(...)"