Interactive Workflow of Perturbo

To get the calculation mode requirements, outputs, and the input file, click on a calculation mode name in the graph below or select the calculation mode from the list (recommended for mobile devices): Select... qe2pert bands phdisp ephmat imsigma setup meanfp trans-rta trans-ita trans-mag-rta trans-mag-ita trans-pp dynamics-run dynamics-pp ephmat_spin spins imsigma_spin spinlifetime spectral-re spectral-se spectral-cum

Calculation mode: qe2pert

Computes: E-ph matrix elements on the coarse $\mathbf{k}$ point (determined by the nscf step) and $\mathbf{q}$ point (determined by the phonon step) Brillouin zone grids as well as in the Wannier basis. See in tutorial.

Calculation mode: bands

Computes: Interpolated electronic band structure given an electronic crystal momentum path. See in tutorial.

Calculation mode: phdisp

Computes: Interpolated phonon dispersions along a given crystal momentum path. See in tutorial.

Calculation mode: ephmat

Computes: The absolute values of the e-ph matrix elements, summed over the number of electronic bands, given two lists of $\mathbf{k}$ and $\mathbf{q}$ points. In a typical scenario, one computes the e-ph matrix elements for a chosen $\mathbf{k}$ point as a function of $\mathbf{q}$ point. See in tutorial.

Calculation mode: imsigma

Computes: The imaginary part of the lowest-order (so-called 'Fan') e-ph self-energy, $\operatorname{Im}\Sigma$, for states in a range of bands and with crystal momenta $\mathbf{k}$ read from a list (this list can be obtained from calc_mode='setup' or created manually). The scattering rates can also be obtained using ${2} \operatorname{Im}\Sigma /{\hbar}$. See in tutorial.

Calculation mode: setup

Computes: Set up transport property calculations (i.e., electrical conductivity, carrier mobility and Seebeck) by providing $\mathbf{k}$ points, $\mathbf{k}$ point tetrahedra and (if needed) finding chemical potentials for given carrier concentrations. See in tutorial.

Calculation mode: meanfp

Computes: The e-ph mean free paths for electronic states in a user-defined $\mathbf{k}$ point list and range of bands. See in tutorial.

Calculation mode: trans-rta

Computes: The phonon-limited conductivity and carrier mobility using relaxation time approximation. See in tutorial.

Calculation mode: trans-ita

Computes: The phonon-limited conductivity and carrier mobility using iterative method. See in tutorial.

Calculation mode: trans-mag-rta

Computes: The phonon-limited conductivity and carrier mobility using relaxation time approximation with finite magnetic field. See in tutorial.

Calculation mode: trans-mag-ita

Computes: The phonon-limited conductivity and carrier mobility using full Boltzmann equation with finite magnetic field. See in tutorial.

Calculation mode: trans-pp

Computes: Seebeck coefficient. Note that phonon drag effects are not included in this calculation. See in tutorial.

Calculation mode: dynamics-run

Computes: Ultrafast hot carrier dynamics via the time-dependent Boltzmann transport equation: set an initial carrier distribution and calculate its evolution in time. See in tutorial.

Calculation mode: dynamics-pp

Computes: Postprocessing of the ultrafast dynamics calculations: carrier population as a function of energy and time. See in tutorial.

Calculation mode: ephmat_spin

Computes: The absolute values of the e-ph spin-flip matrix elements, summed over the number of electronic bands, given two lists of $\mathbf{k}$ and $\mathbf{q}$ points. In a typical scenario, one computes the e-ph matrix elements for a chosen $\mathbf{k}$ point as a function of $\mathbf{q}$ point. See in tutorial.

Calculation mode: spins

Computes: Interpolated spin texture given an electronic crystal momentum path. See in tutorial.

Calculation mode: imsigma_spin

Computes: The imaginary part of the lowest-order (so-called 'Fan') e-ph spin-flip self-energy, $\operatorname{Im}\Sigma$, for states in a range of bands and with crystal momenta $\mathbf{k}$ read from a list (this list can be obtained from calc_mode='setup' or created manually). The scattering rates can also be obtained using ${2} \operatorname{Im}\Sigma /{\hbar}$. See in tutorial.

Calculation mode: spinlifetime

Computes: Spin relaxation times. See in tutorial.

Calculation mode: spectral-re

Computes: The on-shell real-part of the Fan-Migdal self-energy. See in tutorial.

Calculation mode: spectral-se

Computes: The frequency-dependent imaginary part of the Fan-Migdal self-energy. See in tutorial.

Calculation mode: spectral-cum

Computes: The cumulant spectral function. See in tutorial.

Required Files:

(click on a filename to get its description)

•   phdir

---

•   prefix_centres.xyz

---

•   prefix_u.mat

---

•   prefix_u_dis.mat

---

•   input file

Output Files:

(click on a filename to get its description)

•   qe2pert_output.yml

---

•   prefix_epr.h5

Required Files:

(click on a filename to get its description)

•   prefix_epr.h5

---

•   prefix_band.kpt

---

•   input file

Output Files:

(click on a filename to get its description)

•   prefix_bands.yml

---

•   

  prefix.bands (deprecated)

Required Files:

(click on a filename to get its description)

•   prefix_epr.h5

---

•   prefix_phdisp.qpt

---

•   input file

Output Files:

(click on a filename to get its description)

•   prefix_phdisp.yml

---

•   

  prefix.phdisp (deprecated)

Required Files:

(click on a filename to get its description)

•   prefix_epr.h5

---

•   prefix_band.kpt

---

•   prefix_phdisp.qpt

---

•   input file

Output Files:

(click on a filename to get its description)

•   prefix_ephmat.yml

---

•   

  prefix.ephmat (deprecated)

Required Files:

(click on a filename to get its description)

•   prefix_epr.h5

---

•   prefix_tet.kpt

---

•   prefix.temper

---

•   input file

Output Files:

(click on a filename to get its description)

•   prefix_imsigma.yml

---

•   

  prefix.imsigma (deprecated)

---

•   

  prefix.imsigma_mode (deprecated)

Required Files:

(click on a filename to get its description)

•   prefix_epr.h5

---

•   prefix.temper

---

•   input file

Output Files:

(click on a filename to get its description)

•   prefix_setup.yml

---

•   

  prefix.doping (deprecated)

---

•   prefix_tet.h5

---

•   prefix_tet.kpt

---

•   

  prefix.dos (deprecated)

Required Files:

(click on a filename to get its description)

•   prefix_epr.h5

---

•   prefix_tet.kpt

---

•   prefix.temper

---

•   prefix.imsigma

---

•   input file

Output Files:

(click on a filename to get its description)

•   prefix_meanfp.yml

---

•   

  prefix.mfp (deprecated)

---

•   

  prefix.vel (deprecated)

Required Files:

(click on a filename to get its description)

•   prefix_epr.h5

---

•   prefix.temper

---

•   prefix_tet.h5

---

•   input file

---

•   prefix.imsigma (optional)

Output Files:

(click on a filename to get its description)

•   prefix_trans-rta.yml

---

•   

  prefix.cond (deprecated)

---

•   

  prefix.tdf (deprecated)

---

•   prefix_tdf.h5

Required Files:

(click on a filename to get its description)

•   prefix_epr.h5

---

•   prefix.temper

---

•   prefix_tet.h5

---

•   input file

---

•   prefix.imsigma (optional)

Output Files:

(click on a filename to get its description)

•   prefix_trans-ita.yml

---

•   

  prefix.cond (deprecated)

---

•   

  prefix.tdf (deprecated)

---

•   prefix_tdf.h5

Required Files:

(click on a filename to get its description)

•   prefix_epr.h5

---

•   prefix.temper

---

•   prefix_tet.h5

---

•   input file

---

•   prefix.imsigma (optional)

Output Files:

(click on a filename to get its description)

•   prefix_trans-mag-rta.yml

---

•   

  prefix.cond (deprecated)

---

•   

  prefix.tdf (deprecated)

---

•   prefix_tdf.h5

Required Files:

(click on a filename to get its description)

•   prefix_epr.h5

---

•   prefix.temper

---

•   prefix_tet.h5

---

•   input file

---

•   prefix.imsigma (optional)

Output Files:

(click on a filename to get its description)

•   prefix_trans-mag-ita.yml

---

•   

  prefix.cond (deprecated)

---

•   

  prefix.tdf (deprecated)

---

•   prefix_tdf.h5

Required Files:

(click on a filename to get its description)

•   prefix_epr.h5

---

•   prefix.temper

---

•   prefix_tet.h5

---

•   prefix_tdf.h5

---

•   input file

Output Files:

(click on a filename to get its description)

•   

  prefix.trans_coef (deprecated)

Required Files:

(click on a filename to get its description)

•   prefix_epr.h5

---

•   prefix.temper

---

•   prefix_tet.h5

---

•   pump_pulse.h5

---

•   input file

Output Files:

(click on a filename to get its description)

•   prefix_dynamics-run.yml

---

•   prefix_cdyna.h5

Required Files:

(click on a filename to get its description)

•   prefix_epr.h5

---

•   prefix_cdyna.h5

---

•   input file

Output Files:

(click on a filename to get its description)

•   prefix_dynamics-pp.yml

---

•   

  prefix_cdyna.dat (deprecated)

---

•   prefix_popu.h5

Required Files:

(click on a filename to get its description)

•   prefix_epr.h5

---

•   prefix_band.kpt

---

•   prefix_phdisp.qpt

---

•   input file

Output Files:

(click on a filename to get its description)

•   prefix_ephmat_spin.yml

---

•   

  prefix.ephmat_flip (deprecated)

Required Files:

(click on a filename to get its description)

•   prefix_epr.h5

---

•   prefix_band.kpt

---

•   input file

Output Files:

(click on a filename to get its description)

•   prefix_spins.yml

---

•   

  prefix.spins (deprecated)

Required Files:

(click on a filename to get its description)

•   prefix_epr.h5

---

•   prefix_tet.kpt

---

•   prefix.temper

---

•   input file

Output Files:

(click on a filename to get its description)

•   prefix_imsigma_spin.yml

---

•   

  prefix.imsigma (deprecated)

---

•   

  prefix.imsigma_mode (deprecated)

---

•   prefix.imsigma_flip

---

•   

  prefix.imsigma_flip_mode (deprecated)

Required Files:

(click on a filename to get its description)

•   prefix_epr.h5

---

•   prefix.temper

---

•   prefix_tet.h5

---

•   prefix.imsigma_flip

---

•   input file

Output Files:

(click on a filename to get its description)

•   prefix_spinlifetime.yml

---

•   

  prefix.spin (deprecated)

Required Files:

(click on a filename to get its description)

•   prefix_epr.h5

---

•   prefix.temper

---

•   prefix_band.kpt

---

•   input file

Output Files:

(click on a filename to get its description)

•   prefix_spectral-re.yml

---

•   prefix.resigma

---

•   

  prefix.resigma_mode (deprecated)

Required Files:

(click on a filename to get its description)

•   prefix_epr.h5

---

•   prefix.temper

---

•   prefix_band.kpt

---

•   input file

Output Files:

(click on a filename to get its description)

•   prefix_spectral-se.yml

---

•   prefix_selfenergy.h5

Required Files:

(click on a filename to get its description)

•   prefix_epr.h5

---

•   prefix.temper

---

•   prefix_band.kpt

---

•   prefix.resigma

---

•   prefix_selfenergy.h5

---

•   input file

Output Files:

(click on a filename to get its description)

•   prefix_spectral-cum.yml

---

•   prefix_spectral_cumulant.h5

Folder: phdir

Type: directory

Obtained from: DFPT

Directory where the phonon "save" directory is located.

File: prefix_centres.xyz

Type: ASCII text file

Obtained from: DFT (Wannier90)

Atomic positions and Wannier centres. Please refer to Wannier90 documentation for more details.

File: prefix_u.mat

Type: ASCII text file

Obtained from: DFT (Wannier90)

$U(\mathbf{k})$ matrix - a unitary matrix that mixes the Bloch states at each $\mathbf{k}$. Please refer to Wannier90 documentation for more details.

File: prefix_u_dis.mat

Type: ASCII text file

Obtained from: DFT (Wannier90)

$U^{dis}(\mathbf{k})$ matrix. Please refer to Wannier90 documentation for more details.

File: prefix.spn

Type: ASCII text file

Obtained from: DFT (Wannier90)

Matrix elements of S between Bloch states. Please refer to Wannier90 documentation for more details.

File: prefix_epr.h5

Type: HDF5 data file

Obtained from: qe2pert

Electron-phonon matrix elements on a coarse Brillouin zone grid as well as in the Wannier basis.

File format example.

File: prefix_band.kpt

Type: ASCII text file

$\mathbf{k}$ point list file.

File format example.

File: prefix_phdisp.qpt

Type: ASCII text file

$\mathbf{q}$ point list file.

File format example.

File: prefix.temper

Type: ASCII text file

Obtained from: setup

List of temperatures, chemical potentials, and carrier concentrations.

File format example.

File: prefix_tet.kpt

Type: ASCII text file

Obtained from: setup

Coordinates (in crystal units) of the irreducible $\mathbf{k}$ points in the energy window of interest.

File: prefix_tet.h5

Type: HDF5 data file

Obtained from: setup

Contains information on the $\mathbf{k}$ points (both in the irreducible wedge and full grid) and the associated $\mathbf{k}$ point tetrahedra in the energy window of interest.

File: prefix.bands

Type: ASCII text file

Obtained from: bands

Interpolated band structure.

File format example.

File: prefix.phdisp

Type: ASCII text file

Obtained from: phdisp

Interpolated phonon dispersion.

File format example.

File: prefix.ephmat

Type: ASCII text file

Obtained from: ephmat

Absolute values of the electron-phonon matrix elements summed over bands from band_min to band_max.

File format example.

File: prefix.doping

Type: ASCII text file

Obtained from: setup

Chemical potentials and carrier concentrations for each tempearture specified in the prefix.temper file.

File: prefix.dos

Type: ASCII text file

Obtained from: setup

Density of states (number of states per eV per unit cell) as a function of energy (eV).

File: prefix.imsigma

Type: ASCII text file

Obtained from: imsigma

Imaginary part of the electron-phonon self-energy.

File format example.

File: prefix.imsigma_mode

Type: ASCII text file

Obtained from: imsigma

Imaginary part of the electron-phonon self-energy (where phonon modes are numbered for increasing energy values).

File format example.

File: prefix.mfp

Type: ASCII text file

Obtained from: meanfp

Relaxation time and mean free path of each electronic state.

File format example.

File: prefix.vel

Type: ASCII text file

Obtained from: meanfp

Band velocity of each state.

File format example.

File: prefix.cond

Type: ASCII text file

Obtained from: trans

Conductivity and mobility tensors as a function of temperature.

File format example.

File: prefix.tdf

Type: ASCII text file

Obtained from: trans

Transport distribution function (TDF) as a function of carrier energy and temperature.

File format example.

File: prefix_tdf.h5

Type: HDF5 data file

Obtained from: trans

Includes all information of the transport distribution function (TDF) for each temperature.

File: prefix_cdyna.h5

Type: HDF5 data file

Obtained from: dynamics-run

Contains all information about a real-time dynamics simulation.

File format example.

File: prefix_cdyna.dat

Type: ASCII text file

Obtained from: dynamics-pp

Number of carriers per unit cell as a function of time.

File: prefix_popu.h5

Type: HDF5 data file

Obtained from: dynamics-pp

Contains the carrier population as a function of energy and time.

File format example.

File: pump_pulse.h5

Type: HDF5 data file

[OPTIONAL] HDF5 file containing the pump pulse information, used if pump_pulse=.true.. The name of the pump pulse file can be specified with the pump_pulse_fname input parameter.

File format example.

File: prefix.trans_coef

Type: ASCII text file

Obtained from: trans-pp

Seebeck coefficient.

File format example.

File: prefix.ephmat_flip

Type: ASCII text file

Obtained from: ephmat_spin

Absolute values of the electron-phonon spin-flip matrix elements summed over bands from band_min to band_max.

File: prefix.spins

Type: ASCII text file

Obtained from: spins

Interpolated spin texture.

File: prefix.imsigma_flip

Type: ASCII text file

Obtained from: imsigma_spin

Imaginary part of the electron-phonon spin-flip self-energy.

File: prefix.imsigma_flip_mode

Type: ASCII text file

Obtained from: imsigma_spin

Imaginary part of the electron-phonon spin-flip self-energy (where phonon modes are numbered for increasing energy values).

File: prefix.spin

Type: ASCII text file

Obtained from: spinlifetime

Spin relaxation times.

File: prefix.resigma

Type: ASCII text file

Obtained from: spectral-re

On-shell real-part of the self-energy of each electron states.

File: prefix.resigma_mode

Type: ASCII text file

Obtained from: spectral-re

On-shell real-part of the self-energy of each electron states, resolved by phonon mode.

File: prefix_selfenergy.h5

Type: HDF5 data file

Obtained from: spectral-se

Frequency-dependent imaginary part of the self-energy of each electron states.

File: prefix_spectral_cumulant.h5

Type: HDF5 data file

Obtained from: spectral-cum

Cumulant spectral function.

File: input file

Type: ASCII text file

File containing the input parameters. A typical input file for this calculation mode is given below.

File: qe2pert_output.yml

Type: YAML

Obtained from: qe2pert

Output of the qe2pert calculation.

File: prefix_bands.yml

Type: YAML

Obtained from: bands

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_phdisp.yml

Type: YAML

Obtained from: phdisp

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_ephmat.yml

Type: YAML

Obtained from: ephmat

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_imsigma.yml

Type: YAML

Obtained from: imsigma

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_setup.yml

Type: YAML

Obtained from: setup

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_meanfp.yml

Type: YAML

Obtained from: meanfp

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_trans-rta.yml

Type: YAML

Obtained from: trans-rta

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_trans-ita.yml

Type: YAML

Obtained from: trans-ita

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_trans-mag-rta.yml

Type: YAML

Obtained from: trans-mag-rta

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_trans-mag-ita.yml

Type: YAML

Obtained from: trans-mag-ita

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_dynamics-run.yml

Type: YAML

Obtained from: dynamics-run

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_dynamics-pp.yml

Type: YAML

Obtained from: dynamics-pp

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_ephmat_spin.yml

Type: YAML

Obtained from: ephmat_spin

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_spins.yml

Type: YAML

Obtained from: spins

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_imsigma_spin.yml

Type: YAML

Obtained from: imsigma_spin

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_spinlifetime.yml

Type: YAML

Obtained from: spinlifetime

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_spectral-re.yml

Type: YAML

Obtained from: spectral-re

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_spectral-se.yml

Type: YAML

Obtained from: spectral-se

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_spectral-cum.yml

Type: YAML

Obtained from: spectral-cum

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

Folder: phdir

Type: directory

Directory where the phonon "save" directory is located.

File: prefix_centres.xyz

Type: ASCII text file

Atomic positions and Wannier centres. Please refer to Wannier90 documentation for more details.

File: prefix_u.mat

Type: ASCII text file

$U(\mathbf{k})$ matrix - a unitary matrix that mixes the Bloch states at each $\mathbf{k}$. Please refer to Wannier90 documentation for more details.

File: prefix_u_dis.mat

Type: ASCII text file

$U^{dis}(\mathbf{k})$ matrix. Please refer to Wannier90 documentation for more details.

File: prefix.spn

Type: ASCII text file

Matrix elements of S between Bloch states. Please refer to Wannier90 documentation for more details.

File: prefix_epr.h5

Type: HDF5 data file

Electron-phonon matrix elements on a coarse Brillouin zone grid as well as in the Wannier basis.

File format example.

File: prefix_band.kpt

Type: ASCII text file

$\mathbf{k}$ point list file.

File format example.

File: prefix_phdisp.qpt

Type: ASCII text file

$\mathbf{q}$ point list file.

File format example.

File: prefix.temper

Type: ASCII text file

List of temperatures, chemical potentials, and carrier concentrations.

File format example.

File: prefix_tet.kpt

Type: ASCII text file

Coordinates (in crystal units) of the irreducible $\mathbf{k}$ points in the energy window of interest.

File: prefix_tet.h5

Type: HDF5 data file

Contains information on the $\mathbf{k}$ points (both in the irreducible wedge and full grid) and the associated $\mathbf{k}$ point tetrahedra in the energy window of interest.

File: prefix.bands

Type: ASCII text file

Interpolated band structure.

File format example.

File: prefix.phdisp

Type: ASCII text file

Interpolated phonon dispersion.

File format example.

File: prefix.ephmat

Type: ASCII text file

Absolute values of the electron-phonon matrix elements summed over bands from band_min to band_max.

File format example.

File: prefix.doping

Type: ASCII text file

Chemical potentials and carrier concentrations for each tempearture specified in the prefix.temper file.

File: prefix.dos

Type: ASCII text file

Density of states (number of states per eV per unit cell) as a function of energy (eV).

File: prefix.imsigma

Type: ASCII text file

Imaginary part of the electron-phonon self-energy.

File format example.

File: prefix.imsigma_mode

Type: ASCII text file

Imaginary part of the electron-phonon self-energy (where phonon modes are numbered for increasing energy values).

File format example.

File: prefix.mfp

Type: ASCII text file

Relaxation time and mean free path of each electronic state.

File format example.

File: prefix.vel

Type: ASCII text file

Band velocity of each state.

File format example.

File: prefix.cond

Type: ASCII text file

Conductivity and mobility tensors as a function of temperature.

File format example.

File: prefix.tdf

Type: ASCII text file

Transport distribution function (TDF) as a function of carrier energy and temperature.

File format example.

File: prefix_tdf.h5

Type: HDF5 data file

Includes all information of the transport distribution function (TDF) for each temperature.

File: prefix_cdyna.h5

Type: HDF5 data file

Contains all information about a real-time dynamics simulation.

File format example.

File: prefix_cdyna.dat

Type: ASCII text file

Number of carriers per unit cell as a function of time.

File: prefix_popu.h5

Type: HDF5 data file

Contains the carrier population as a function of energy and time.

File format example.

File: pump_pulse.h5

Type: HDF5 data file

[OPTIONAL] HDF5 file containing the pump pulse information, used if pump_pulse=.true.. The name of the pump pulse file can be specified with the pump_pulse_fname input parameter.

File format example.

File: prefix.trans_coef

Type: ASCII text file

Seebeck coefficient.

File format example.

File: prefix.ephmat_flip

Type: ASCII text file

Absolute values of the electron-phonon spin-flip matrix elements summed over bands from band_min to band_max.

File: prefix.spins

Type: ASCII text file

Interpolated spin texture.

File: prefix.imsigma_flip

Type: ASCII text file

Imaginary part of the electron-phonon spin-flip self-energy.

File: prefix.imsigma_flip_mode

Type: ASCII text file

Imaginary part of the electron-phonon spin-flip self-energy (where phonon modes are numbered for increasing energy values).

File: prefix.spin

Type: ASCII text file

Spin relaxation times.

File: prefix.resigma

Type: ASCII text file

On-shell real-part of the self-energy of each electron states.

File: prefix.resigma_mode

Type: ASCII text file

On-shell real-part of the self-energy of each electron states, resolved by phonon mode.

File: prefix_selfenergy.h5

Type: HDF5 data file

Frequency-dependent imaginary part of the self-energy of each electron states.

File: prefix_spectral_cumulant.h5

Type: HDF5 data file

Cumulant spectral function.

File: input file

Type: ASCII text file

File containing the input parameters. A typical input file for this calculation mode is given below.

File: qe2pert_output.yml

Type: YAML

Output of the qe2pert calculation.

File: prefix_bands.yml

Type: YAML

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_phdisp.yml

Type: YAML

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_ephmat.yml

Type: YAML

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_imsigma.yml

Type: YAML

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_setup.yml

Type: YAML

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_meanfp.yml

Type: YAML

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_trans-rta.yml

Type: YAML

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_trans-ita.yml

Type: YAML

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_trans-mag-rta.yml

Type: YAML

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_trans-mag-ita.yml

Type: YAML

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_dynamics-run.yml

Type: YAML

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_dynamics-pp.yml

Type: YAML

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_ephmat_spin.yml

Type: YAML

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_spins.yml

Type: YAML

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_imsigma_spin.yml

Type: YAML

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_spinlifetime.yml

Type: YAML

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_spectral-re.yml

Type: YAML

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_spectral-se.yml

Type: YAML

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

File: prefix_spectral-cum.yml

Type: YAML

Output data from the calculation, including the input parameters and the quantities of interest. The file can be processed by the Perturbopy Python suite.

File format example.

Input File:

(click on a parameter to get its description)

! This input file for PERTURBO was generated by Perturbopy 

&qe2pert
! ***Mandatory parameters***
 l_qe2pert_prefix_end1_prefix_end2              = 'prefix'
 l_qe2pert_outdir_end1_outdir_end2              = './tmp'
 l_qe2pert_phdir_end1_phdir_end2               = 'phdir'
! coarse k grid (used to construct Wannier functions)
 l_qe2pert_nk1_end1_nk1_end2                 = 8
 l_qe2pert_nk2_end1_nk2_end2                 = 8
 l_qe2pert_nk3_end1_nk3_end2                 = 8
! number of wannier functions
 l_qe2pert_num_wann_end1_num_wann_end2            = 1


! ***Optional parameters***
! l_qe2pert_dft_band_min_end1_dft_band_min_end2       = 1
! l_qe2pert_dft_band_max_end1_dft_band_max_end2       = 10000
! l_qe2pert_dis_win_min_end1_dis_win_min_end2        = -9999.0
! l_qe2pert_system_2d_end1_system_2d_end2          = .false.
! l_qe2pert_debug_end1_debug_end2              = .false.
! l_qe2pert_lwannier_end1_lwannier_end2           = .true.
! l_qe2pert_lspinmat_end1_lspinmat_end2           = .false.
! l_qe2pert_spn_formatted_end1_spn_formatted_end2      = .false.
! l_qe2pert_load_ephmat_end1_load_ephmat_end2        = .false.
! l_qe2pert_eig_corr_end1_eig_corr_end2           = ''
! l_qe2pert_polar_alpha_end1_polar_alpha_end2        = 1.0
! l_qe2pert_asr_end1_asr_end2                = 'crystal'
! l_qe2pert_thickness_2d_end1_thickness_2d_end2       = 6.0             ! Å
! l_qe2pert_spin_component_end1_spin_component_end2     = 'none'
! l_qe2pert_tdep_end1_tdep_end2               = .false.
! l_qe2pert_symmborn_end1_symmborn_end2           = .true.
/

Input File:

(click on a parameter to get its description)

! This input file for PERTURBO was generated by Perturbopy 

&perturbo
! ***Mandatory parameters***
 l_pert_calc_mode_end1_calc_mode_end2           = 'bands'
 l_pert_prefix_end1_prefix_end2              = ''
 l_pert_fklist_end1_fklist_end2              = ''
/

Input File:

(click on a parameter to get its description)

! This input file for PERTURBO was generated by Perturbopy 

&perturbo
! ***Mandatory parameters***
 l_pert_calc_mode_end1_calc_mode_end2           = 'phdisp'
 l_pert_prefix_end1_prefix_end2              = ''
 l_pert_fqlist_end1_fqlist_end2              = ''
/

Input File:

(click on a parameter to get its description)

! This input file for PERTURBO was generated by Perturbopy 

&perturbo
! ***Mandatory parameters***
 l_pert_calc_mode_end1_calc_mode_end2           = 'ephmat'
 l_pert_prefix_end1_prefix_end2              = ''
 l_pert_fklist_end1_fklist_end2              = ''
 l_pert_fqlist_end1_fqlist_end2              = ''


! ***Optional parameters***
! l_pert_band_min_end1_band_min_end2           = 1
! l_pert_band_max_end1_band_max_end2           = 9999999
! l_pert_phfreq_cutoff_end1_phfreq_cutoff_end2      = 1.0             ! meV
/

Input File:

(click on a parameter to get its description)

! This input file for PERTURBO was generated by Perturbopy 

&perturbo
! ***Mandatory parameters***
 l_pert_calc_mode_end1_calc_mode_end2           = 'imsigma'
 l_pert_prefix_end1_prefix_end2              = ''
 l_pert_ftemper_end1_ftemper_end2             = ''
 l_pert_fklist_end1_fklist_end2              = ''


! ***Optional parameters***
! l_pert_band_min_end1_band_min_end2           = 1
! l_pert_band_max_end1_band_max_end2           = 9999999
! l_pert_delta_smear_end1_delta_smear_end2        = 10.0            ! meV
! l_pert_phfreq_cutoff_end1_phfreq_cutoff_end2      = 1.0             ! meV
! l_pert_polar_split_end1_polar_split_end2        = ''
! l_pert_fqlist_end1_fqlist_end2             = ''
! l_pert_sampling_end1_sampling_end2           = 'uniform'
! l_pert_cauchy_scale_end1_cauchy_scale_end2       = 0.05
! l_pert_nsamples_end1_nsamples_end2           = 100000
/

Input File:

(click on a parameter to get its description)

! This input file for PERTURBO was generated by Perturbopy 

&perturbo
! ***Mandatory parameters***
 l_pert_calc_mode_end1_calc_mode_end2           = 'setup'
 l_pert_prefix_end1_prefix_end2              = ''
 l_pert_boltz_kdim_end1_boltz_kdim_end2(1)       = 1
 l_pert_boltz_kdim_end1_boltz_kdim_end2(2)       = 1
 l_pert_boltz_kdim_end1_boltz_kdim_end2(3)       = 1
 l_pert_ftemper_end1_ftemper_end2             = ''


! ***Optional parameters***
! l_pert_band_min_end1_band_min_end2           = 1
! l_pert_band_max_end1_band_max_end2           = 9999999
! l_pert_boltz_emin_end1_boltz_emin_end2         = -9999.0         ! eV
! l_pert_boltz_emax_end1_boltz_emax_end2         = 9999.0          ! eV
! l_pert_find_efermi_end1_find_efermi_end2        = .false.
! l_pert_hole_end1_hole_end2               = .false.
/

Input File:

(click on a parameter to get its description)

! This input file for PERTURBO was generated by Perturbopy 

&perturbo
! ***Mandatory parameters***
 l_pert_calc_mode_end1_calc_mode_end2           = 'meanfp'
 l_pert_prefix_end1_prefix_end2              = ''
 l_pert_fklist_end1_fklist_end2              = ''
 l_pert_ftemper_end1_ftemper_end2             = ''


! ***Optional parameters***
! l_pert_band_min_end1_band_min_end2           = 1
! l_pert_band_max_end1_band_max_end2           = 9999999
/

Input File:

(click on a parameter to get its description)

! This input file for PERTURBO was generated by Perturbopy 

&perturbo
! ***Mandatory parameters***
 l_pert_calc_mode_end1_calc_mode_end2           = 'trans-rta'
 l_pert_prefix_end1_prefix_end2              = ''
 l_pert_boltz_kdim_end1_boltz_kdim_end2(1)       = 1
 l_pert_boltz_kdim_end1_boltz_kdim_end2(2)       = 1
 l_pert_boltz_kdim_end1_boltz_kdim_end2(3)       = 1
 l_pert_ftemper_end1_ftemper_end2             = ''


! ***Optional parameters***
! l_pert_boltz_qdim_end1_boltz_qdim_end2(1)      = 0
! l_pert_boltz_qdim_end1_boltz_qdim_end2(2)      = 0
! l_pert_boltz_qdim_end1_boltz_qdim_end2(3)      = 0
! l_pert_band_min_end1_band_min_end2           = 1
! l_pert_band_max_end1_band_max_end2           = 9999999
! l_pert_boltz_emin_end1_boltz_emin_end2         = -9999.0         ! eV
! l_pert_boltz_emax_end1_boltz_emax_end2         = 9999.0          ! eV
! l_pert_delta_smear_end1_delta_smear_end2        = 10.0            ! meV
! l_pert_phfreq_cutoff_end1_phfreq_cutoff_end2      = 1.0             ! meV
! l_pert_boltz_nstep_end1_boltz_nstep_end2        = 0
! l_pert_boltz_de_end1_boltz_de_end2           = 1.0             ! meV
! l_pert_trans_thr_end1_trans_thr_end2          = 0.002
! l_pert_hole_end1_hole_end2               = .false.
! l_pert_load_scatter_eph_end1_load_scatter_eph_end2   = .false.
! l_pert_tmp_dir_end1_tmp_dir_end2            = '.'
! l_pert_full_ite_end1_full_ite_end2           = .true.
/

Input File:

(click on a parameter to get its description)

! This input file for PERTURBO was generated by Perturbopy 

&perturbo
! ***Mandatory parameters***
 l_pert_calc_mode_end1_calc_mode_end2           = 'trans-ita'
 l_pert_prefix_end1_prefix_end2              = ''
 l_pert_boltz_kdim_end1_boltz_kdim_end2(1)       = 1
 l_pert_boltz_kdim_end1_boltz_kdim_end2(2)       = 1
 l_pert_boltz_kdim_end1_boltz_kdim_end2(3)       = 1
 l_pert_ftemper_end1_ftemper_end2             = ''
 l_pert_scat_impl_end1_scat_impl_end2           = 'std'
 l_pert_boltz_nstep_end1_boltz_nstep_end2         = 0


! ***Optional parameters***
! l_pert_boltz_qdim_end1_boltz_qdim_end2(1)      = 0
! l_pert_boltz_qdim_end1_boltz_qdim_end2(2)      = 0
! l_pert_boltz_qdim_end1_boltz_qdim_end2(3)      = 0
! l_pert_band_min_end1_band_min_end2           = 1
! l_pert_band_max_end1_band_max_end2           = 9999999
! l_pert_boltz_emin_end1_boltz_emin_end2         = -9999.0         ! eV
! l_pert_boltz_emax_end1_boltz_emax_end2         = 9999.0          ! eV
! l_pert_delta_smear_end1_delta_smear_end2        = 10.0            ! meV
! l_pert_phfreq_cutoff_end1_phfreq_cutoff_end2      = 1.0             ! meV
! l_pert_boltz_de_end1_boltz_de_end2           = 1.0             ! meV
! l_pert_trans_thr_end1_trans_thr_end2          = 0.002
! l_pert_hole_end1_hole_end2               = .false.
! l_pert_load_scatter_eph_end1_load_scatter_eph_end2   = .false.
! l_pert_tmp_dir_end1_tmp_dir_end2            = '.'
! l_pert_full_ite_end1_full_ite_end2           = .true.
/

Input File:

(click on a parameter to get its description)

! This input file for PERTURBO was generated by Perturbopy 

&perturbo
! ***Mandatory parameters***
 l_pert_calc_mode_end1_calc_mode_end2           = 'trans-mag-rta'
 l_pert_prefix_end1_prefix_end2              = ''
 l_pert_boltz_kdim_end1_boltz_kdim_end2(1)       = 1
 l_pert_boltz_kdim_end1_boltz_kdim_end2(2)       = 1
 l_pert_boltz_kdim_end1_boltz_kdim_end2(3)       = 1
 l_pert_ftemper_end1_ftemper_end2             = ''
 l_pert_scat_impl_end1_scat_impl_end2           = 'std'
 l_pert_boltz_nstep_end1_boltz_nstep_end2         = 0


! ***Optional parameters***
! l_pert_boltz_qdim_end1_boltz_qdim_end2(1)      = 0
! l_pert_boltz_qdim_end1_boltz_qdim_end2(2)      = 0
! l_pert_boltz_qdim_end1_boltz_qdim_end2(3)      = 0
! l_pert_band_min_end1_band_min_end2           = 1
! l_pert_band_max_end1_band_max_end2           = 9999999
! l_pert_boltz_emin_end1_boltz_emin_end2         = -9999.0         ! eV
! l_pert_boltz_emax_end1_boltz_emax_end2         = 9999.0          ! eV
! l_pert_delta_smear_end1_delta_smear_end2        = 10.0            ! meV
! l_pert_phfreq_cutoff_end1_phfreq_cutoff_end2      = 1.0             ! meV
! l_pert_boltz_de_end1_boltz_de_end2           = 1.0             ! meV
! l_pert_trans_thr_end1_trans_thr_end2          = 0.002
! l_pert_hole_end1_hole_end2               = .false.
! l_pert_load_scatter_eph_end1_load_scatter_eph_end2   = .false.
! l_pert_tmp_dir_end1_tmp_dir_end2            = '.'
! l_pert_full_ite_end1_full_ite_end2           = .true.
/

Input File:

(click on a parameter to get its description)

! This input file for PERTURBO was generated by Perturbopy 

&perturbo
! ***Mandatory parameters***
 l_pert_calc_mode_end1_calc_mode_end2           = 'trans-mag-ita'
 l_pert_prefix_end1_prefix_end2              = ''
 l_pert_boltz_kdim_end1_boltz_kdim_end2(1)       = 1
 l_pert_boltz_kdim_end1_boltz_kdim_end2(2)       = 1
 l_pert_boltz_kdim_end1_boltz_kdim_end2(3)       = 1
 l_pert_ftemper_end1_ftemper_end2             = ''
 l_pert_scat_impl_end1_scat_impl_end2           = 'std'
 l_pert_boltz_nstep_end1_boltz_nstep_end2         = 0


! ***Optional parameters***
! l_pert_boltz_qdim_end1_boltz_qdim_end2(1)      = 0
! l_pert_boltz_qdim_end1_boltz_qdim_end2(2)      = 0
! l_pert_boltz_qdim_end1_boltz_qdim_end2(3)      = 0
! l_pert_band_min_end1_band_min_end2           = 1
! l_pert_band_max_end1_band_max_end2           = 9999999
! l_pert_boltz_emin_end1_boltz_emin_end2         = -9999.0         ! eV
! l_pert_boltz_emax_end1_boltz_emax_end2         = 9999.0          ! eV
! l_pert_delta_smear_end1_delta_smear_end2        = 10.0            ! meV
! l_pert_phfreq_cutoff_end1_phfreq_cutoff_end2      = 1.0             ! meV
! l_pert_boltz_de_end1_boltz_de_end2           = 1.0             ! meV
! l_pert_trans_thr_end1_trans_thr_end2          = 0.002
! l_pert_hole_end1_hole_end2               = .false.
! l_pert_load_scatter_eph_end1_load_scatter_eph_end2   = .false.
! l_pert_tmp_dir_end1_tmp_dir_end2            = '.'
! l_pert_full_ite_end1_full_ite_end2           = .true.
/

Input File:

(click on a parameter to get its description)

! This input file for PERTURBO was generated by Perturbopy 

&perturbo
! ***Mandatory parameters***
 l_pert_calc_mode_end1_calc_mode_end2           = 'trans-pp'
 l_pert_prefix_end1_prefix_end2              = ''
 l_pert_boltz_kdim_end1_boltz_kdim_end2(1)       = 1
 l_pert_boltz_kdim_end1_boltz_kdim_end2(2)       = 1
 l_pert_boltz_kdim_end1_boltz_kdim_end2(3)       = 1
 l_pert_ftemper_end1_ftemper_end2             = ''


! ***Optional parameters***
! l_pert_band_min_end1_band_min_end2           = 1
! l_pert_band_max_end1_band_max_end2           = 9999999
! l_pert_boltz_emin_end1_boltz_emin_end2         = -9999.0         ! eV
! l_pert_boltz_emax_end1_boltz_emax_end2         = 9999.0          ! eV
! l_pert_boltz_de_end1_boltz_de_end2           = 1.0             ! meV
! l_pert_hole_end1_hole_end2               = .false.
/

Input File:

(click on a parameter to get its description)

! This input file for PERTURBO was generated by Perturbopy 

&perturbo
! ***Mandatory parameters***
 l_pert_calc_mode_end1_calc_mode_end2           = 'dynamics-run'
 l_pert_prefix_end1_prefix_end2              = ''
 l_pert_boltz_kdim_end1_boltz_kdim_end2(1)       = 1
 l_pert_boltz_kdim_end1_boltz_kdim_end2(2)       = 1
 l_pert_boltz_kdim_end1_boltz_kdim_end2(3)       = 1
 l_pert_ftemper_end1_ftemper_end2             = ''
 l_pert_boltz_nstep_end1_boltz_nstep_end2         = 0
 l_pert_output_nstep_end1_output_nstep_end2        = 1
 l_pert_time_step_end1_time_step_end2           = 1.0             ! fs
 l_pert_boltz_init_dist_end1_boltz_init_dist_end2     = ''
 l_pert_scat_impl_end1_scat_impl_end2           = 'std'


! ***Optional parameters***
! l_pert_solver_end1_solver_end2             = 'rk4'
! l_pert_boltz_init_e0_end1_boltz_init_e0_end2      = -9999.0         ! eV
! l_pert_boltz_init_smear_end1_boltz_init_smear_end2   = 20.0            ! meV
! l_pert_boltz_init_ampl_end1_boltz_init_ampl_end2    = 0.1             ! arbitrary
! l_pert_delta_smear_end1_delta_smear_end2        = 10.0            ! meV
! l_pert_phfreq_cutoff_end1_phfreq_cutoff_end2      = 1.0             ! meV
! l_pert_boltz_qdim_end1_boltz_qdim_end2(1)      = 0
! l_pert_boltz_qdim_end1_boltz_qdim_end2(2)      = 0
! l_pert_boltz_qdim_end1_boltz_qdim_end2(3)      = 0
! l_pert_hole_end1_hole_end2               = .false.
! l_pert_band_min_end1_band_min_end2           = 1
! l_pert_band_max_end1_band_max_end2           = 9999999
! l_pert_boltz_emin_end1_boltz_emin_end2         = -9999.0         ! eV
! l_pert_boltz_emax_end1_boltz_emax_end2         = 9999.0          ! eV
! l_pert_load_scatter_eph_end1_load_scatter_eph_end2   = .false.
! l_pert_tmp_dir_end1_tmp_dir_end2            = '.'
! l_pert_boltz_efield_end1_boltz_efield_end2(1)    = 0.0
! l_pert_boltz_efield_end1_boltz_efield_end2(2)    = 0.0
! l_pert_boltz_efield_end1_boltz_efield_end2(3)    = 0.0
! l_pert_boltz_norm_dist_end1_boltz_norm_dist_end2    = .false.
! l_pert_boltz_acc_thr_end1_boltz_acc_thr_end2      = 0.0             ! cm/s2
! l_pert_boltz_nstep_min_end1_boltz_nstep_min_end2    = 1
! l_pert_ph_mode_exclude_ranges_end1_ph_mode_exclude_ranges_end2 = -1
! l_pert_pump_pulse_end1_pump_pulse_end2         = .false.
! l_pert_pump_pulse_fname_end1_pump_pulse_fname_end2   = 'pump_pulse.h5'
/

Input File:

(click on a parameter to get its description)

! This input file for PERTURBO was generated by Perturbopy 

&perturbo
! ***Mandatory parameters***
 l_pert_calc_mode_end1_calc_mode_end2           = 'dynamics-pp'
 l_pert_prefix_end1_prefix_end2              = ''
 l_pert_boltz_kdim_end1_boltz_kdim_end2(1)       = 1
 l_pert_boltz_kdim_end1_boltz_kdim_end2(2)       = 1
 l_pert_boltz_kdim_end1_boltz_kdim_end2(3)       = 1
 l_pert_ftemper_end1_ftemper_end2             = ''


! ***Optional parameters***
! l_pert_hole_end1_hole_end2               = .false.
! l_pert_boltz_de_end1_boltz_de_end2           = 1.0             ! meV
! l_pert_band_min_end1_band_min_end2           = 1
! l_pert_band_max_end1_band_max_end2           = 9999999
! l_pert_boltz_emin_end1_boltz_emin_end2         = -9999.0         ! eV
! l_pert_boltz_emax_end1_boltz_emax_end2         = 9999.0          ! eV
! l_pert_boltz_efield_end1_boltz_efield_end2(1)    = 0.0
! l_pert_boltz_efield_end1_boltz_efield_end2(2)    = 0.0
! l_pert_boltz_efield_end1_boltz_efield_end2(3)    = 0.0
/

Input File:

(click on a parameter to get its description)

! This input file for PERTURBO was generated by Perturbopy 

&perturbo
! ***Mandatory parameters***
 l_pert_calc_mode_end1_calc_mode_end2           = 'ephmat_spin'
 l_pert_prefix_end1_prefix_end2              = ''
 l_pert_fklist_end1_fklist_end2              = ''
 l_pert_fqlist_end1_fqlist_end2              = ''


! ***Optional parameters***
! l_pert_band_min_end1_band_min_end2           = 1
! l_pert_band_max_end1_band_max_end2           = 9999999
! l_pert_phfreq_cutoff_end1_phfreq_cutoff_end2      = 1.0             ! meV
/

Input File:

(click on a parameter to get its description)

! This input file for PERTURBO was generated by Perturbopy 

&perturbo
! ***Mandatory parameters***
 l_pert_calc_mode_end1_calc_mode_end2           = 'spins'
 l_pert_prefix_end1_prefix_end2              = ''
 l_pert_fklist_end1_fklist_end2              = ''
/

Input File:

(click on a parameter to get its description)

! This input file for PERTURBO was generated by Perturbopy 

&perturbo
! ***Mandatory parameters***
 l_pert_calc_mode_end1_calc_mode_end2           = 'imsigma_spin'
 l_pert_prefix_end1_prefix_end2              = ''
 l_pert_ftemper_end1_ftemper_end2             = ''
 l_pert_fklist_end1_fklist_end2              = ''


! ***Optional parameters***
! l_pert_band_min_end1_band_min_end2           = 1
! l_pert_band_max_end1_band_max_end2           = 9999999
! l_pert_delta_smear_end1_delta_smear_end2        = 10.0            ! meV
! l_pert_phfreq_cutoff_end1_phfreq_cutoff_end2      = 1.0             ! meV
! l_pert_polar_split_end1_polar_split_end2        = ''
! l_pert_fqlist_end1_fqlist_end2             = ''
! l_pert_sampling_end1_sampling_end2           = 'uniform'
! l_pert_cauchy_scale_end1_cauchy_scale_end2       = 0.05
! l_pert_nsamples_end1_nsamples_end2           = 100000
/

Input File:

(click on a parameter to get its description)

! This input file for PERTURBO was generated by Perturbopy 

&perturbo
! ***Mandatory parameters***
 l_pert_calc_mode_end1_calc_mode_end2           = 'spinlifetime'
 l_pert_prefix_end1_prefix_end2              = ''
 l_pert_boltz_kdim_end1_boltz_kdim_end2(1)       = 1
 l_pert_boltz_kdim_end1_boltz_kdim_end2(2)       = 1
 l_pert_boltz_kdim_end1_boltz_kdim_end2(3)       = 1
 l_pert_ftemper_end1_ftemper_end2             = ''
 l_pert_band_min_end1_band_min_end2            = 1
 l_pert_band_max_end1_band_max_end2            = 9999999


! ***Optional parameters***
! l_pert_boltz_emin_end1_boltz_emin_end2         = -9999.0         ! eV
! l_pert_boltz_emax_end1_boltz_emax_end2         = 9999.0          ! eV
/

Input File:

(click on a parameter to get its description)

! This input file for PERTURBO was generated by Perturbopy 

&perturbo
! ***Mandatory parameters***
 l_pert_calc_mode_end1_calc_mode_end2           = 'spectral-re'
 l_pert_prefix_end1_prefix_end2              = ''
 l_pert_fklist_end1_fklist_end2              = ''
 l_pert_ftemper_end1_ftemper_end2             = ''
 l_pert_band_min_end1_band_min_end2            = 1
 l_pert_band_max_end1_band_max_end2            = 9999999


! ***Optional parameters***
! l_pert_phfreq_cutoff_end1_phfreq_cutoff_end2      = 1.0             ! meV
! l_pert_delta_smear_end1_delta_smear_end2        = 10.0            ! meV
! l_pert_sampling_end1_sampling_end2           = 'uniform'
! l_pert_cauchy_scale_end1_cauchy_scale_end2       = 0.05
! l_pert_nsamples_end1_nsamples_end2           = 100000
/

Input File:

(click on a parameter to get its description)

! This input file for PERTURBO was generated by Perturbopy 

&perturbo
! ***Mandatory parameters***
 l_pert_calc_mode_end1_calc_mode_end2           = 'spectral-se'
 l_pert_prefix_end1_prefix_end2              = ''
 l_pert_fklist_end1_fklist_end2              = ''
 l_pert_ftemper_end1_ftemper_end2             = ''
 l_pert_band_min_end1_band_min_end2            = 1
 l_pert_band_max_end1_band_max_end2            = 9999999
 l_pert_cum_inner_emin_end1_cum_inner_emin_end2      = -0.1
 l_pert_cum_inner_emax_end1_cum_inner_emax_end2      = 0.1
 l_pert_cum_outer_emin_end1_cum_outer_emin_end2      = -0.1
 l_pert_cum_outer_emax_end1_cum_outer_emax_end2      = 0.1


! ***Optional parameters***
! l_pert_phfreq_cutoff_end1_phfreq_cutoff_end2      = 1.0             ! meV
! l_pert_delta_smear_end1_delta_smear_end2        = 10.0            ! meV
! l_pert_sampling_end1_sampling_end2           = 'uniform'
! l_pert_cauchy_scale_end1_cauchy_scale_end2       = 0.05
! l_pert_nsamples_end1_nsamples_end2           = 100000
! l_pert_cum_de_end1_cum_de_end2             = 0.1
! l_pert_cum_outer_np_end1_cum_outer_np_end2       = 1
/

Input File:

(click on a parameter to get its description)

! This input file for PERTURBO was generated by Perturbopy 

&perturbo
! ***Mandatory parameters***
 l_pert_calc_mode_end1_calc_mode_end2           = 'spectral-cum'
 l_pert_prefix_end1_prefix_end2              = ''
 l_pert_fklist_end1_fklist_end2              = ''
 l_pert_ftemper_end1_ftemper_end2             = ''
 l_pert_band_min_end1_band_min_end2            = 1
 l_pert_band_max_end1_band_max_end2            = 9999999
 l_pert_cum_inner_emin_end1_cum_inner_emin_end2      = -0.1
 l_pert_cum_inner_emax_end1_cum_inner_emax_end2      = 0.1
 l_pert_cum_outer_emin_end1_cum_outer_emin_end2      = -0.1
 l_pert_cum_outer_emax_end1_cum_outer_emax_end2      = 0.1
 l_pert_spectral_emin_end1_spectral_emin_end2       = -0.1
 l_pert_spectral_emax_end1_spectral_emax_end2       = 0.1


! ***Optional parameters***
! l_pert_phfreq_cutoff_end1_phfreq_cutoff_end2      = 1.0             ! meV
! l_pert_delta_smear_end1_delta_smear_end2        = 10.0            ! meV
! l_pert_sampling_end1_sampling_end2           = 'uniform'
! l_pert_cauchy_scale_end1_cauchy_scale_end2       = 0.05
! l_pert_nsamples_end1_nsamples_end2           = 100000
! l_pert_cum_de_end1_cum_de_end2             = 0.1
! l_pert_cum_outer_np_end1_cum_outer_np_end2       = 1
/