The CP2K project : input section CURRENT

Section CURRENT

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%PROPERTIES%LINRES%CURRENT.

The induced current density is calculated by DFPT. This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

_SECTION_PARAMETERS_
&CURRENT T
controls the activation of the induced current calculation
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
GAUGE
GAUGE R
The gauge used to compute the induced current within GAPW.
This optional keyword expects a keyword. Default value: R_AND_STEP_FUNCTION
valid keywords:
  • R: Position gauge (doesnt work well).
  • R_AND_STEP_FUNCTION: Position and step function for the soft and the local parts, respectively.
  • ATOM: Atoms.
GAUGE_ATOM_RADIUS
GAUGE_ATOM_RADIUS 10.0
Build the gauge=atom using only the atoms within this radius.
This optional keyword expects a real. Default unit: [angstrom], default value: 4.0000000000000000E+00 angstrom
USE_OLD_GAUGE_ATOM
USE_OLD_GAUGE_ATOM T
Use the old way to compute the gauge.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: T
ORBITAL_CENTER
ORBITAL_CENTER WANNIER
The orbital center.
This optional keyword expects a keyword. Default value: WANNIER
valid keywords:
  • WANNIER: Use the Wannier centers.
  • COMMON: Use a common center (works only for an isolate molecule).
  • ATOM: Use the atoms as center.
  • BOX: Boxing.
COMMON_CENTER
COMMON_CENTER 0.0 1.0 0.0
The common center
This optional keyword expects precisely 3 reals. Default unit: [angstrom], default value: 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 angstrom
NBOX
NBOX 6 6 5
How many boxes along each directions
This optional keyword expects precisely 3 integers. Default value: 4 4 4
CHI_PBC
CHI_PBC T
Calculate the succeptibility correction to the shift with PBC
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
SELECTED_STATES_ON_ATOM_LIST
SELECTED_STATES_ON_ATOM_LIST 1 2 10
Indexes of the atoms for selecting the states to be used for the response calculations.
This optional keyword expects a list of integers, and may repeat
SELECTED_STATES_ATOM_RADIUS
SELECTED_STATES_ATOM_RADIUS 2.0
Select all the states included in the given radius arround each atoms in SELECTED_STATES_ON_ATOM_LIST.
This optional keyword expects a real. Default unit: [angstrom], default value: 4.0000000000000000E+00 angstrom
RESTART_CURRENT
RESTART_CURRENT
Restart the induced current density calculation from a previous run (not working yet).
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F


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