Back to main menu

Option: properties


-properties <file>


This option can be used to define explicitely some properties of the system.

The <file> is a text file that must contain keywords followed by appropriate values. Empty lines, and lines starting with the hash symbol (#), are ignored. If a property is specified several times, then the last one overwrites all previous ones.

Per-atom properties are defined for each atom, e.g. the atoms energy, displacements, or velocities. If they do not modify atom positions, then they are called "auxiliary properties" (e.g. energy, velocities, electric charges...), and they are written to some file formats like CFG (see this page for more information).

System-wide properties do not apply to each atom individually but to the system as a whole, like the supercell parameters or the elastic tensor. They may affect options called afterwards and/or output files.

Below is the list of valid per-atom properties, that can be defined or applied to atoms:

And here is the list of supported system-wide properties:


By default none of these properties are defined.


Back to main menu