Invoking the program

The behaviour of Nanocut is controlled via a few command line options and through specifications in a configuration file. Latter is described in the section Configuration file.

You can get a short summary of the command line options by invoking the program with the -h or --help option:

nanocut -h

The usual way of invoking Nanocut is to pass it the name of the configuration file and the name of the file, which the resulting structure should be stored in:

nanocut mycut.ini mycut.xyz

If your resulting structure is periodic, you may want to store the lattice vectors in a separate file (instead in the xyz-file as comment line). This can be achieved by specifying also the name of a lattice vector file on the command line, e.g.:

nanocut mycut.ini mycut.xyz mycut.latvecs

Command line options

-a, --append

Append the resulting structure to the result file instead of overwriting it.

-g, --gen-format

Creates the result file in GEN format (suitable for the DFTB+ program) instead of XYZ.

-h, --help

Prints a short help about the usage of the program and exits.

-o, --orthogonal-latvecs

As most programs expect three dimensional periodic structures as input, Nanocut allows you to extend the periodicity of your resulting 0D, 1D or 2D structure to 3D using this option. You have to specify the length of the additional lattice vectors.

For example after executing

nanocut -o 30 mycut.ini mycut.xyz mycut.latvecs

you would obtain in mycut.latvecs 3 lattice vectors. The lattice vectors which are not determined by the inherent translation vector(s) of your structure will be orthogonal to the inherent ones and have the specified length of 30 Angstrom.

-v, --verbosity

Sets the verbosity level of the program. Currently the values 0 (no output except error messages) and 1 (normal output, default) are allowed.

--version

Prints the version number of the program and exits.