_SECTION_PARAMETERS_ |
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| &CURRENT T
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| controls the activation of the induced current calculation
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| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
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GAUGE |
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| GAUGE R
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| The gauge used to compute the induced current within GAPW.
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| This optional keyword expects a keyword. Default value: R_AND_STEP_FUNCTION
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| 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.
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GAUGE_ATOM_RADIUS |
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| GAUGE_ATOM_RADIUS 10.0
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| Build the gauge=atom using only the atoms within this radius.
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| This optional keyword expects a real. Default unit: [angstrom], default value: 4.0000000000000000E+00
angstrom |
USE_OLD_GAUGE_ATOM |
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| USE_OLD_GAUGE_ATOM T
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| Use the old way to compute the gauge.
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| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: T
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ORBITAL_CENTER |
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| ORBITAL_CENTER WANNIER
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| The orbital center.
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| This optional keyword expects a keyword. Default value: WANNIER
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| 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.
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COMMON_CENTER |
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| COMMON_CENTER 0.0 1.0 0.0
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| The common center
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| This optional keyword expects precisely 3 reals. Default unit: [angstrom], default value: 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
angstrom |
NBOX |
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| NBOX 6 6 5
|
| How many boxes along each directions
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| This optional keyword expects precisely 3 integers. Default value: 4 4 4
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CHI_PBC |
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| CHI_PBC T
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| 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
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SELECTED_STATES_ON_ATOM_LIST |
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| SELECTED_STATES_ON_ATOM_LIST 1 2 10
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| Indexes of the atoms for selecting the states to be used for the response calculations.
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| This optional keyword expects a list of integers, and may repeat |
SELECTED_STATES_ATOM_RADIUS |
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| SELECTED_STATES_ATOM_RADIUS 2.0
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| Select all the states included in the given radius arround each atoms in SELECTED_STATES_ON_ATOM_LIST.
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| This optional keyword expects a real. Default unit: [angstrom], default value: 4.0000000000000000E+00
angstrom |
RESTART_CURRENT |
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| RESTART_CURRENT
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| 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
|