---
name: "ase-run3"
section: "1"
platform: "linux"
package: "python3-ase"
version: "3.12.0-2"
release: "Debian 9 (Stretch)"
platforms: ["linux"]
url: "https://new.carta.tech/ase-run3"
---

# ase-run3(1)

Run calculations with ASE's calculators

## 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(...)"