NAME

       ase - manual page for ase 3.6.0

SYNOPSIS

       ase [options] system(s)

DESCRIPTION

       Run EMT calculation.

OPTIONS

       -h, --help
              show this help message and exit

              General:

       -t TAG, --tag=TAG
              String tag added to filenames.

       -M M1,M2,..., --magnetic-moment=M1,M2,...
              Magnetic moment(s).  Use "-M 1" or "-M 2.3,-2.3".

       -G, --gui
              Pop up ASE's GUI.

       -s, --write-summary
              Write summary.

       --slice=start:stop:step
              Select  subset  of  calculations  using Python slice syntax.  Use "::2" to do every
              second calculation and "-5:" to do the last five.

       -w FILENAME, --write-to-file=FILENAME
              Write configuration to file.

       -i, --interactive-python-session
              Run calculation inside  interactive  Python  session.   A  possible  $PYTHONSTARTUP
              script will be imported and the "atoms" variable refers to the Atoms object.

       -l, --use-lock-files
              Skip calculations where the json lock-file or result file already exists.

       --contains=ELEMENT
              Run only systems containing specific element.

       --modify=...
              Modify  system  with  Python  statement.   Example:  "system.positions[-1,2]+=0.1".
              Warning: no spaces allowed!

       --clean
              Remove unfinished tasks from json file.

              Optimize:

       -R FMAX, --relax=FMAX
              Relax internal coordinates using L-BFGS algorithm.

       --constrain-tags=T1,T2,...
              Constrain atoms with tags T1, T2, ...

              Molecule:

       -v VACUUM, --vacuum=VACUUM
              Amount of vacuum to add around isolated systems (in Angstrom).

       --unit-cell=UNIT_CELL
              Unit cell.  Examples: "10.0" or "9,10,11" (in Angstrom).

       --bond-length=BOND_LENGTH
              Bond length of dimer in Angstrom.

       -F N,x, --fit=N,x
              Find optimal bondlength and vibration frequency using N  points  and  displacements
              from -x % to +x %.

       --atomize
              Calculate Atomization energies.

              Calculator:

       -k K1,K2,K3, --monkhorst-pack=K1,K2,K3
              Monkhorst-Pack  sampling  of  BZ.  Example: "4,4,4": 4x4x4 k-points, "4,4,4g": same
              set of k-points shifted to include the Gamma point.

       --k-point-density=K_POINT_DENSITY
              Density of k-points in Angstrom.

       -p key=value,..., --parameters=key=value,...
              Comma-separated key=value pairs of calculator specific parameters.