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 `