Element: eph
Electron-phonon calculation setup.
| contains: | freqgrideph (optional) selfenergyeph (optional) |
| XPath: | /input/eph |
This element allows for specification of the following attributes: debugeph, ibeph, ibsumeph, nbeph, nbsumeph, nemptyeph, ngridqeph, tasknameeph, vqloffeph
Attribute: debugeph
Print debugging information.
| Type: | boolean |
| Default: | "false" |
| Use: | optional |
| XPath: | /input/eph/@debugeph |
Attribute: ibeph
Lower band index for e-ph output.
| Type: | integer |
| Default: | "1" |
| Use: | optional |
| XPath: | /input/eph/@ibeph |
Attribute: ibsumeph
Lower band index for the summation in e-ph calculations.
| Type: | integer |
| Default: | "1" |
| Use: | optional |
| XPath: | /input/eph/@ibsumeph |
Attribute: nbeph
Upper band index for electron-phonon coupling output. If not specified, the maximum number of the available states is used.
| Type: | integer |
| Default: | "0" |
| Use: | optional |
| XPath: | /input/eph/@nbeph |
Attribute: nbsumeph
Upper band index for the summation electron-phonon coupling output.
| Type: | integer |
| Default: | "0" |
| Use: | optional |
| XPath: | /input/eph/@nbsumeph |
Attribute: nemptyeph
Number of empty states (cutoff parameter) used in e-ph. If not specified, the same number as for the groundstate calculations is used.
| Type: | integer |
| Default: | "0" |
| Use: | optional |
| XPath: | /input/eph/@nemptyeph |
Attribute: ngridqeph
k/q-point grid size to be used in e-ph calculations. If not specified, (2,2,2) k-grid is used.
| Type: | integertriple |
| Default: | "0 0 0" |
| Use: | optional |
| XPath: | /input/eph/@ngridqeph |
Attribute: tasknameeph
Type of calculations. Available tasks:
- eph - eph calculations
| Type: | string |
| Default: | "eph" |
| Use: | optional |
| XPath: | /input/eph/@tasknameeph |
Attribute: vqloffeph
The ${\mathbf k/q}$-point offset vector in lattice coordinates.
| Type: | vect3d |
| Default: | "0.0d0 0.0d0 0.0d0" |
| Use: | optional |
| XPath: | /input/eph/@vqloffeph |
Element: freqgrideph
Frequecy grid parameters.
| Type: | no content |
| XPath: | /input/eph/freqgrideph |
This element allows for specification of the following attributes: freqmaxeph, nomegeph
Attribute: freqmaxeph
Parameter of the double frequency grid technique.
| Type: | fortrandouble |
| Default: | "1.0d0" |
| Use: | optional |
| XPath: | /input/eph/freqgrideph/@freqmaxeph |
Attribute: nomegeph
Number of frequency (grid) points.
| Type: | integer |
| Default: | "16" |
| Use: | optional |
| XPath: | /input/eph/freqgrideph/@nomegeph |
Element: selfenergyeph
Options related to the calculations of the correlation self-energy.
| contains: | SpectralFunctionPloteph (optional) |
| XPath: | /input/eph/selfenergyeph |
Element: SpectralFunctionPloteph
Parameters for the self-energy and spectral function visualization.
| Type: | no content |
| XPath: | /input/eph/selfenergyeph/SpectralFunctionPloteph |
This element allows for specification of the following attributes: axis, eta, nwgrid, wmax, wmin
Attribute: axis
Real ("real") or imaginary ("imag") frequency axis for visialization.
| Type: | string |
| Default: | "real" |
| Use: | optional |
| XPath: | /input/eph/selfenergyeph/SpectralFunctionPloteph/@axis |
Attribute: eta
Smearing parameter (small number).
| Type: | fortrandouble |
| Default: | "1.0d-4" |
| Use: | optional |
| Unit: | Hartree |
| XPath: | /input/eph/selfenergyeph/SpectralFunctionPloteph/@eta |
Attribute: nwgrid
Number of grid points within the visualization interval.
| Type: | integer |
| Default: | "1001" |
| Use: | optional |
| XPath: | /input/eph/selfenergyeph/SpectralFunctionPloteph/@nwgrid |
Attribute: wmax
Upper bound for the visualization frequency interval.
| Type: | fortrandouble |
| Default: | "10" |
| Use: | optional |
| Unit: | Hartree |
| XPath: | /input/eph/selfenergyeph/SpectralFunctionPloteph/@wmax |
Attribute: wmin
Lower bound for the visualization frequency interval.
| Type: | fortrandouble |
| Default: | "-10" |
| Use: | optional |
| Unit: | Hartree |
| XPath: | /input/eph/selfenergyeph/SpectralFunctionPloteph/@wmin |
Reused Elements
The following elements can occur more than once in the input file. There for they are listed separately.
Data Types
The Input definition uses derived data types. These are described here.