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
Calculation mode: trans-pp
Calculation mode: dynamics-run
Calculation mode: dynamics-pp
Required Files:
(click on a filename to get its desciption)
phdir
prefix_centres.xyz
-
prefix_u.mat
-
prefix_u_dis.mat
-
input file
Output Files:
(click on a filename to get its desciption)
prefix_epwan.h5
Required Files:
(click on a filename to get its desciption)
-
prefix_epwan.h5
-
prefix_band.kpt
-
input file
Output Files:
(click on a filename to get its desciption)
-
prefix.bands
Required Files:
(click on a filename to get its desciption)
-
prefix_epwan.h5
-
prefix_phdisp.qpt
-
input file
Output Files:
(click on a filename to get its desciption)
-
prefix.phdisp
Required Files:
(click on a filename to get its desciption)
-
prefix_epwan.h5
-
prefix_band.kpt
-
prefix_phdisp.qpt
-
input file
Output Files:
(click on a filename to get its desciption)
-
prefix.ephmat
Required Files:
(click on a filename to get its desciption)
-
prefix_epwan.h5
-
prefix_tet.kpt
-
prefix.temper
-
input file
Output Files:
(click on a filename to get its desciption)
-
prefix.imsigma
-
prefix.imsigma_mode
Required Files:
(click on a filename to get its desciption)
-
prefix_epwan.h5
-
prefix.temper
-
input file
Output Files:
(click on a filename to get its desciption)
-
prefix.doping
-
prefix_tet.h5
-
prefix_tet.kpt
-
prefix.dos
Required Files:
(click on a filename to get its desciption)
-
prefix_epwan.h5
-
prefix_tet.kpt
-
prefix.temper
-
prefix.imsigma
-
input file
Output Files:
(click on a filename to get its desciption)
-
prefix.mfp
-
prefix.vel
Required Files:
(click on a filename to get its desciption)
-
prefix_epwan.h5
-
prefix.temper
-
prefix_tet.h5
-
input file
-
prefix.imsigma (optional)
Output Files:
(click on a filename to get its desciption)
-
prefix.cond
-
prefix.tdf
-
prefix_tdf.h5
Required Files:
(click on a filename to get its desciption)
-
prefix_epwan.h5
-
prefix.temper
-
prefix_tet.h5
-
prefix_tdf.h5
-
input file
Output Files:
(click on a filename to get its desciption)
-
prefix.trans_coef
Required Files:
(click on a filename to get its desciption)
-
prefix_epwan.h5
-
prefix.temper
-
prefix_tet.h5
-
input file
Output Files:
(click on a filename to get its desciption)
-
prefix_cdyna.h5
Required Files:
(click on a filename to get its desciption)
-
prefix_epwan.h5
-
prefix.temper
-
prefix_tet.h5
-
prefix_cdyna.h5
-
input file
Output Files:
(click on a filename to get its desciption)
-
prefix_cdyna.dat
-
prefix_popu.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_epwan.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: 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: prefix.trans_coef
Type: ASCII text file
Obtained from: trans-pp
Seebeck coefficient.
File format example.
File: input file
Type: ASCII text file
File containing the input parameters. A typical input file for this calculation mode is given below.
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_epwan.h5
Type: HDF5 data file
Electron-phonon matrix elements on a coarse Brillouin zone grid as well as in the Wannier basis.
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: input file
Type: ASCII text file
File containing the input parameters. A typical input file for this calculation mode is given below.
Input File:
! This input file for PERTURBO was generated by generate_input.py script
&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_lwannier_end1_lwannier_end2 = .true.
! l_qe2pert_debug_end1_debug_end2 = .false.
! l_qe2pert_load_ephmat_end1_load_ephmat_end2 = .false.
! l_qe2pert_asr_end1_asr_end2 = 'crystal'
! l_qe2pert_polar_alpha_end1_polar_alpha_end2 = 1.0
! l_qe2pert_thickness_2d_end1_thickness_2d_end2 = 6.0 ! Å
! l_qe2pert_eig_corr_end1_eig_corr_end2 = 'eig_corr'
/Input File:
! This input file for PERTURBO was generated by generate_input.py script
&perturbo
! ***Mandatory parameters***
l_pert_calc_mode_end1_calc_mode_end2 = 'bands'
l_pert_prefix_end1_prefix_end2 = 'prefix'
l_pert_fklist_end1_fklist_end2 = 'prefix_tet.kpt'
/Input File:
! This input file for PERTURBO was generated by generate_input.py script
&perturbo
! ***Mandatory parameters***
l_pert_calc_mode_end1_calc_mode_end2 = 'phdisp'
l_pert_prefix_end1_prefix_end2 = 'prefix'
l_pert_fqlist_end1_fqlist_end2 = 'prefix_phdisp.qpt'
/Input File:
! This input file for PERTURBO was generated by generate_input.py script
&perturbo
! ***Mandatory parameters***
l_pert_calc_mode_end1_calc_mode_end2 = 'ephmat'
l_pert_prefix_end1_prefix_end2 = 'prefix'
l_pert_fklist_end1_fklist_end2 = 'prefix_tet.kpt'
l_pert_fqlist_end1_fqlist_end2 = 'prefix_phdisp.qpt'
! ***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:
! This input file for PERTURBO was generated by generate_input.py script
&perturbo
! ***Mandatory parameters***
l_pert_calc_mode_end1_calc_mode_end2 = 'imsigma'
l_pert_prefix_end1_prefix_end2 = 'prefix'
l_pert_ftemper_end1_ftemper_end2 = 'prefix.temper'
l_pert_fklist_end1_fklist_end2 = 'prefix_tet.kpt'
! ***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 = 'prefix_phdisp.qpt'
! l_pert_sampling_end1_sampling_end2 = 'uniform'
! l_pert_cauchy_scale_end1_cauchy_scale_end2 = 1.0
! l_pert_nsamples_end1_nsamples_end2 = 100000
/Input File:
! This input file for PERTURBO was generated by generate_input.py script
&perturbo
! ***Mandatory parameters***
l_pert_calc_mode_end1_calc_mode_end2 = 'setup'
l_pert_prefix_end1_prefix_end2 = 'prefix'
l_pert_boltz_kdim_end1_boltz_kdim_end2(1) = 40
l_pert_boltz_kdim_end1_boltz_kdim_end2(2) = 40
l_pert_boltz_kdim_end1_boltz_kdim_end2(3) = 40
l_pert_ftemper_end1_ftemper_end2 = 'prefix.temper'
! ***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_hole_end1_hole_end2 = .false.
/Input File:
! This input file for PERTURBO was generated by generate_input.py script
&perturbo
! ***Mandatory parameters***
l_pert_calc_mode_end1_calc_mode_end2 = 'meanfp'
l_pert_prefix_end1_prefix_end2 = 'prefix'
l_pert_fklist_end1_fklist_end2 = 'prefix_tet.kpt'
l_pert_ftemper_end1_ftemper_end2 = 'prefix.temper'
! ***Optional parameters***
! l_pert_band_min_end1_band_min_end2 = 1
! l_pert_band_max_end1_band_max_end2 = 9999999
/Input File:
! This input file for PERTURBO was generated by generate_input.py script
&perturbo
! ***Mandatory parameters***
l_pert_calc_mode_end1_calc_mode_end2 = 'trans'
l_pert_prefix_end1_prefix_end2 = 'prefix'
l_pert_boltz_kdim_end1_boltz_kdim_end2(1) = 40
l_pert_boltz_kdim_end1_boltz_kdim_end2(2) = 40
l_pert_boltz_kdim_end1_boltz_kdim_end2(3) = 40
l_pert_ftemper_end1_ftemper_end2 = 'prefix.temper'
! ***Optional parameters***
! l_pert_boltz_qdim_end1_boltz_qdim_end2(1) = boltz_kdim(1)
! l_pert_boltz_qdim_end1_boltz_qdim_end2(2) = boltz_kdim(2)
! l_pert_boltz_qdim_end1_boltz_qdim_end2(3) = boltz_kdim(3)
! 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 = 50
! 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 = './tmp'
/Input File:
! This input file for PERTURBO was generated by generate_input.py script
&perturbo
! ***Mandatory parameters***
l_pert_calc_mode_end1_calc_mode_end2 = 'trans-pp'
l_pert_prefix_end1_prefix_end2 = 'prefix'
l_pert_boltz_kdim_end1_boltz_kdim_end2(1) = 40
l_pert_boltz_kdim_end1_boltz_kdim_end2(2) = 40
l_pert_boltz_kdim_end1_boltz_kdim_end2(3) = 40
l_pert_ftemper_end1_ftemper_end2 = 'prefix.temper'
! ***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:
! This input file for PERTURBO was generated by generate_input.py script
&perturbo
! ***Mandatory parameters***
l_pert_calc_mode_end1_calc_mode_end2 = 'dynamics-run'
l_pert_prefix_end1_prefix_end2 = 'prefix'
l_pert_boltz_kdim_end1_boltz_kdim_end2(1) = 40
l_pert_boltz_kdim_end1_boltz_kdim_end2(2) = 40
l_pert_boltz_kdim_end1_boltz_kdim_end2(3) = 40
l_pert_ftemper_end1_ftemper_end2 = 'prefix.temper'
l_pert_boltz_nstep_end1_boltz_nstep_end2 = 50
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 = 'gaussian'
! ***Optional parameters***
! l_pert_solver_end1_solver_end2 = 'rk4'
! l_pert_boltz_init_e0_end1_boltz_init_e0_end2 = 1.0 ! eV
! l_pert_boltz_init_smear_end1_boltz_init_smear_end2 = 1.0 ! meV
! 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) = boltz_kdim(1)
! l_pert_boltz_qdim_end1_boltz_qdim_end2(2) = boltz_kdim(2)
! l_pert_boltz_qdim_end1_boltz_qdim_end2(3) = boltz_kdim(3)
! 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 = './tmp'
/Input File:
! This input file for PERTURBO was generated by generate_input.py script
&perturbo
! ***Mandatory parameters***
l_pert_calc_mode_end1_calc_mode_end2 = 'dynamics-pp'
l_pert_prefix_end1_prefix_end2 = 'prefix'
l_pert_boltz_kdim_end1_boltz_kdim_end2(1) = 40
l_pert_boltz_kdim_end1_boltz_kdim_end2(2) = 40
l_pert_boltz_kdim_end1_boltz_kdim_end2(3) = 40
l_pert_ftemper_end1_ftemper_end2 = 'prefix.temper'
! ***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
/