ase-run1
Run calculations with ase's calculators
Usage
ase-run calculator [options] [system, ...]
Overview
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
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-h, --help -
show this help message and exit
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-t TAG, --tag=TAG -
String tag added to filenames.
-
-p key=value,..., --parameters=key=value,... -
Comma-separated key=value pairs of calculator specific parameters.
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-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
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-S, --skip -
Skip calculations already done.
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--properties=PROPERTIES -
Default value is "efsdMm" meaning calculate energy, forces, stress, dipole moment, total magnetic moment and atomic magnetic moments.
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-f MAXIMUM_FORCE, --maximum-force=MAXIMUM_FORCE -
Relax internal coordinates.
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--constrain-tags=T1,T2,... -
Constrain atoms with tags T1, T2, ...
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-s MAXIMUM_STRESS, --maximum-stress=MAXIMUM_STRESS -
Relax unit-cell and internal coordinates.
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-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%.
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--eos-type=EOS_TYPE -
Selects the type of eos.
-i, --interactive-python-session
-c COLLECTION, --collection=COLLECTION
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--modify=... -
Modify atoms with Python statement. Example:
--modify="atoms.positions[-1,2]+=0.1".
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--after=AFTER -
Perform operation after calculation. Example:
--after="atoms.calc.write(...)"