einternalΒΆ

Reads in site and reorganosation energies and writes them to the state file The following table contains the defaults input options for the calculator, The default OPTIONAL means this option is switched off, if no input is given. REQUIRED arguments have to be specified, otherwise an error is thrown.

Property Name

Default Value

Description

Valid Input

energies_file

system.xml

input file with vacuum site, reorganization (charging,
discharging) energies

Note

An xml file containing the defaults for the einternal calculator can be created via -p einternal -o FILENAME command line options `