CURRENT

References: Sebastiani2001, Weber2009

The induced current density is calculated by DFPT. [Edit on GitHub]

Subsections

• INTERPOLATOR
• PRINT

Keywords

• SECTION_PARAMETERS

• CHI_PBC

• COMMON_CENTER

• FORCE_NO_FULL

• GAUGE

• GAUGE_ATOM_RADIUS

• NBOX

• ORBITAL_CENTER

• RESTART_CURRENT

• SELECTED_STATES_ATOM_RADIUS

• SELECTED_STATES_ON_ATOM_LIST

• USE_OLD_GAUGE_ATOM

Keyword descriptions

SECTION_PARAMETERS

Type: logical
Default: F
Lone keyword: T
Usage: &CURRENT T

Description: controls the activation of the induced current calculation [Edit on GitHub]

CHI_PBC

Type: logical
Default: F
Lone keyword: T
Usage: CHI_PBC T

Description: Calculate the succeptibility correction to the shift with PBC [Edit on GitHub]

COMMON_CENTER

Type: real[3]
Default: 0.00000000E+000 0.00000000E+000 0.00000000E+000 [angstrom]
Usage: COMMON_CENTER 0.0 1.0 0.0

Description: The common center [Edit on GitHub]

FORCE_NO_FULL

Type: logical
Default: F
Lone keyword: T
Usage: FORCE_NO_FULL T

Description: Avoid the calculation of the state dependent perturbation term, even if the orbital centers are set at Wannier centers or at Atom centers [Edit on GitHub]

GAUGE

Type: enum
Default: R_AND_STEP_FUNCTION
Usage: GAUGE R

Description: The gauge used to compute the induced current within GAPW. [Edit on GitHub]

Valid values:

• 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

Type: real
Default: 4.00000000E+000 [angstrom]
Usage: GAUGE_ATOM_RADIUS 10.0

Description: Build the gauge=atom using only the atoms within this radius. [Edit on GitHub]

NBOX

Type: integer[3]
Default: 4 4 4
Usage: NBOX 6 6 5

Description: How many boxes along each directions [Edit on GitHub]

ORBITAL_CENTER

Type: enum
Default: WANNIER
Usage: ORBITAL_CENTER WANNIER

Description: The orbital center. [Edit on GitHub]

Valid values:

• WANNIER Use the Wannier centers.

• COMMON Use a common center (works only for an isolate molecule).

• ATOM Use the atoms as center.

• BOX Boxing.

RESTART_CURRENT

Type: logical
Default: F
Lone keyword: T
Usage: RESTART_CURRENT

Description: Restart the induced current density calculation from a previous run (not working yet). [Edit on GitHub]

SELECTED_STATES_ATOM_RADIUS

Type: real
Default: 4.00000000E+000 [angstrom]
Usage: SELECTED_STATES_ATOM_RADIUS 2.0

Description: Select all the states included in the given radius around each atoms in SELECTED_STATES_ON_ATOM_LIST. [Edit on GitHub]

SELECTED_STATES_ON_ATOM_LIST

Type: integer[ ]
Repeatable: yes
Usage: SELECTED_STATES_ON_ATOM_LIST 1 2 10

Description: Indexes of the atoms for selecting the states to be used for the response calculations. [Edit on GitHub]

USE_OLD_GAUGE_ATOM

Type: logical
Default: T
Lone keyword: T
Usage: USE_OLD_GAUGE_ATOM T

Description: Use the old way to compute the gauge. [Edit on GitHub]