qe2pert.x executable. All the rest of the calculation modes are performed with perturbo.x. Each calculation mode requires a different set of input files and provides different outputs.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):
Calculation mode: qe2pert
Calculation mode: bands
Calculation mode: phdisp
Calculation mode: ephmat
Calculation mode: imsigma
calc_mode='setup' or created manually). The scattering rates can also be obtained using . See in tutorial. Calculation mode: setup
Calculation mode: meanfp
Calculation mode: trans-rta
Calculation mode: trans-ita
Calculation mode: trans-mag-rta
Calculation mode: trans-mag-ita
Calculation mode: trans-pp
Calculation mode: dynamics-run
Calculation mode: dynamics-pp
Calculation mode: ephmat_spin
Calculation mode: spins
Calculation mode: imsigma_spin
calc_mode='setup' or created manually). The scattering rates can also be obtained using . See in tutorial. Calculation mode: spinlifetime
Calculation mode: spectral-re
Calculation mode: spectral-se
Calculation mode: spectral-cum
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)
matrix - a unitary matrix that mixes the Bloch states at each . Please refer to Wannier90 documentation for more details.
File: prefix_u_dis.mat
Type: ASCII text file
Obtained from: DFT (Wannier90)
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.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 points in the energy window of interest.
File: prefix_tet.h5
Type: HDF5 data file
Obtained from: setup
Contains information on the points (both in the irreducible wedge and full grid) and the associated 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.
File: prefix.trans_coef
Type: ASCII text file
Obtained from: trans-pp
Seebeck coefficient.
File format example.
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
matrix - a unitary matrix that mixes the Bloch states at each . Please refer to Wannier90 documentation for more details.
File: prefix_u_dis.mat
Type: ASCII text file
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.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 points in the energy window of interest.
File: prefix_tet.h5
Type: HDF5 data file
Contains information on the points (both in the irreducible wedge and full grid) and the associated point tetrahedra in the energy window of interest.
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.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.
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
/