SYNOPSIS

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

DESCRIPTION

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.

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(...)"