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.