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ASE-RUN(1) User Commands ASE-RUN(1)

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(...)"
October 2016 ase-run 3.12.0