_SECTION_PARAMETERS_ | |||||||||||||||||||||||||||||||||||||||||||||||||||||
&MSD T | |||||||||||||||||||||||||||||||||||||||||||||||||||||
controls the activation of core-level spectroscopy simulations | |||||||||||||||||||||||||||||||||||||||||||||||||||||
This optional keyword expects a logical | |||||||||||||||||||||||||||||||||||||||||||||||||||||
This keyword behaves as a switch T . Default value: F | |||||||||||||||||||||||||||||||||||||||||||||||||||||
REF0_FILENAME | |||||||||||||||||||||||||||||||||||||||||||||||||||||
REF0_FILENAME Specify the filename where the initial reference configuration is stored.
| This optional keyword expects a string. Default value:
| MSD_PER_KIND |
| MSD_PER_KIND | Set up the calculation of the MSD for each atomic kind
| This optional keyword expects a logical | This keyword behaves as a switch T
. Default value: F
| MSD_PER_MOLKIND |
| MSD_PER_MOLKIND | Set up the calculation of the MSD for each molecule kind.The position of the center of mass of the molecule is considered.
| This optional keyword expects a logical | This keyword behaves as a switch T
. Default value: F
| MSD_PER_REGION |
| MSD_PER_REGION | Set up the calculation of the MSD for each defined region.
| This optional keyword expects a logical | This keyword behaves as a switch T
. Default value: F
| DISPLACED_ATOM |
| DISPLACED_ATOM | Identify the atoms that moved from their initialposition of a distance larger than a given tolerance (see msd%displacement_tol).
| This optional keyword expects a logical | This keyword behaves as a switch T
. Default value: F
| DISPLACEMENT_TOL |
| DISPLACEMENT_TOL real
| Lower limit to define displaced atoms
| This optional keyword expects a real. Default unit: [bohr], default value: 0.0000000000000000E+00
bohr | |