Job control
Name Type Description
prefix string Job name prefix. It should be the same as the prefix used in QE.

Default: ''

Typical: 'prefix'
calc_mode string Calculation mode.

Default: ''

Options: ["'bands'", "'phdisp'", "'ephmat'", "'setup'", "'imsigma'", "'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'"]
fklist string Name of the file containing the k-point list (in crystal coordiates).

Default: ''

Typical: 'prefix_tet.kpt'
fqlist string Name of the file containing the q-point list (in crystal coordiates).

Default: ''

Typical: 'prefix_phdisp.qpt'
ftemper string Name of the file containing values for the temperature (K), chemical potential (eV), and carrier concentration (cm-2 or cm-3).

Default: ''

Typical: 'prefix.temper'
debug logical Debug mode.

Default: .false.
yaml_fname string Name of the YAML output file. If the parameter (yaml_fname) is not changed by the user, the output name of the YAML file will be {prefix}_{calc_mode}.yml. For example, for Si bands calculation, the YAML file would be called si_bands.yml.

Default: '.yml'
hole logical Set to .true. for calculations on hole carriers.

Default: .false.
tmp_dir string The directory where the e-ph matrix elements are stored when calc_mode='trans'.

Default: '.'

Typical: './tmp'
load_scatter_eph logical Read the e-ph matrix elements from the files in tmp_dir. Used for calc_mode='trans'.

Default: .false.
find_efermi logical Flag to indicate whether to find the Fermi energy, which means fix the Fermi energy or occupancy.

Default: .false.

Typical: .false.
sampling string Random q points sampling method.

Default: 'uniform'

Options: ["'uniform'", "'cauchy'"]
cauchy_scale real Scale parameter gamma for the Cauchy distribution; used when sampling='cauchy'.

Default: 0.05

Typical: 1.0
scat_impl string Specify which carrier-dynamics implementation to use, either 'std' for the standard CPU-friendly implementation, or 'tgt' for the GPU-friendly target-oriented implementation.

Default: 'std'

Options: ["'std'", "'tgt'"]
nsamples integer Number of q-points for the summation over the q-points in imsigma calculation.

Default: 100000
use_mem logical Flag for using memory or not and only used in boltz_scatter

Default: .true.

Typical: .true.
cum_inner_emin real Lower boundry for inner window when do cumulant calculation

Default: -0.1

Typical: -0.1
cum_inner_emax real Upper boundry for inner window when do cumulant calculation

Default: 0.1

Typical: 0.1
cum_outer_emin real Lower boundry for outer window when do cumulant calculation

Default: -0.1

Typical: -0.1
cum_outer_emax real Upper boundry for outer window when do cumulant calculation

Default: 0.1

Typical: 0.1
cum_de real Energy difference. Decide output spectral energy step with spectral : cum_de / spectral_np

Default: 0.1

Typical: 0.1
spectral_emin real lower boundry of spectral energy scale

Default: -0.1

Typical: -0.1
spectral_emax real upper boundry of spectral energy scale

Default: 0.1

Typical: 0.1
cum_outer_np integer Number of points of outer window

Default: 1

Typical: 1
spectral_np integer Number of points in the energy window. Decide output spectral energy step with cum_de: cum_de / spectral_np

Default: 1

Typical: 1
Boltzmann Transport Equation
Name Type Description
boltz_kdim integer Number of k points along each dimension for the Boltzmann equation.

Default: (1,1,1)
boltz_qdim integer Number of q points along each dimension for the Boltzmann equation. It should be same with boltz_kdim.

Default: (0,0,0)
band_min integer Lowest band included.

Default: 1
band_max integer Highest band included.

Default: 9999999
boltz_emin real Bottom of the energy window for the Boltzmann equation.

Default: -9999.0
boltz_emax real Top of the energy window for the Boltzmann equation.

Default: 9999.0
boltz_nstep integer Number of iterations for solving the Boltzmann transport equation.

Default: 0

Typical: 50
boltz_de real Energy step for the integrals in the Boltzmann equation.

Default: 1.0
delta_smear real Smearing for the Dirac delta function.

Default: 10.0
full_ite logical Solve BTE with both E- and T-fields iteratively.

Default: .true.
phfreq_cutoff real Phonon energy threshold. Phonons with energy smaller than phfreq_cutoff will be excluded.

Default: 1.0

Typical: 1.0
trans_thr real Threshold for the iterative procedure.

Default: 0.002
lmagsym logical Use magnetic symmetry with axis along z.

Default: .false.
Polar correction
Name Type Description
polar_split string Polar correction mode.

Default: ''

Options: ["''", "'polar'", "'rmpol'"]
Ultra-fast dynamics
Name Type Description
time_step real Time step for the carrier dynamics.

Default: 1.0

Typical: 1.0
output_nstep integer Print out the results every output_nstep time steps.

Default: 1
boltz_init_dist string Initial electron distribution at time zero.

Default: ''

Typical: 'gaussian'

Options: ["'restart'", "'lorentz'", "'fermi'", "'gaussian'"]
pump_pulse logical During first pulse_num_steps of dynamics, add extra occupations (hence the name, 'pump'). A file pump_pulse.h5 (or specified name with pump_pulse_fname) must be present in the directory and it must have the following datasets: pulse_num_steps, pulse_snap_t_[...], time_step.

Default: .false.

Typical: .false.
pump_pulse_fname string Name of HDF5 file containing pump pulse information, refer to pump_pulse.

Default: 'pump_pulse.h5'
boltz_init_e0 real Energy parameter used to generate initial distribution. Needs to be specified for boltz_init_dist='lorentz' (center), 'gaussian' (center), or 'fermi' (chemical potential).

Default: -9999.0

Typical: 1.0
boltz_init_smear real The broadening or width of the initial distribution for boltz_init_dist='lorentz' or 'gaussian', or temperature (in meV) for 'fermi'.

Default: 20.0

Typical: 1.0
boltz_init_ampl real Amplitude of the initial distribution, currently implemented for boltz_init_dist='gaussian'.

Default: 0.1

Typical: 0.1
solver string Solver type for the Boltzmann transport equation.

Default: 'rk4'

Options: ["'euler'", "'rk4'"]
boltz_efield real External electric field for the ultrafast real-time dynamics.

Default: (0.0, 0.0, 0.0)
boltz_norm_dist logical Normalize the distribution function at each step of the real-time Boltzmann Transport Equation simulation.

Default: .false.
boltz_acc_thr real Drift acceleration threshold. If specified, the real-time simulation will stop when at least 10 last iterations had a drift acceleration lower than the threshold.

Default: 0.0

Typical: 1.0
boltz_nstep_min integer Minimum number of iterations of real-time dynamics. Used with boltz_acc_thr. Will not be applied if boltz_acc_thr is not specified, in this case, use boltz_nstep instead.

Default: 1

Typical: 100
ph_mode_exclude_ranges integer Specify the phonon modes to exclude in rt-BTE: the g2 factor will be set to zero for these modes. The modes to exclude are specified with ranges, e.g. to exclude modes from 2 to 5, write in the input file: ph_mode_exclude_ranges(1,:)=2,5 . To add another range to exclude, specify ph_mode_exclude_ranges(2,:)=7,10 . One can use up to 30 ranges. To exclude one mode, set first and second number to the phonon mode index. The indices of the phonon modes to exclude must be smaller than the total number of modes in a system.

Default: -1