Job control

| prefix | calc_mode | fklist | fqlist | ftemper | debug | output_yaml | yaml_fname | hole | tmp_dir | load_scatter_eph | sampling | cauchy_scale | nsamples |

Boltzmann Transport Equation

| boltz_kdim | boltz_qdim | band_min | band_max | boltz_emin | boltz_emax | boltz_nstep | boltz_de | delta_smear | full_ite | phfreq_cutoff | trans_thr |

Polar correction

| polar_split |

Ultra-fast dynamics

| time_step | output_nstep | boltz_init_dist | boltz_init_e0 | boltz_init_smear | solver | boltz_efield | boltz_norm_dist |

 Job control

JOB CONTROL
prefix

Variable type: string

Job name prefix. It should be the same as the prefix used in QE.

Mandatory for all calculation types.

JOB CONTROL
calc_mode

Variable type: string
Options:
bands
interpolated electronic band structure (see in the section)
phdisp
interpolated phonon dispersions along a given crystal momentum path (see in the section)
ephmat
absolute values of the e-ph matrix elements (see in the section)
setup
set up transport property calculations (see in the section)
imsigma
imaginary part of the lowest-order e-ph self-energy (see in the section)
meanfp
e-ph mean free paths for electronic states (see in the section)
trans
electrical conductivity and carrier mobility tensors (see in the section)
trans-pp
computes Seebeck coefficient (see in the section)
dynamics-run
ultrafast hot carrier dynamics (see in the section)
dynamics-pp
computes the energy-dependent carrier population as a function of time (see in the section)

Calculation mode. To see the typical input files for different calculation modes, click here.

Mandatory for all calculation types.

JOB CONTROL
fklist

Variable type: string
Typical value: prefix_tet.kpt

Name of the file containing the k-point list (in crystal coordiates).

Mandatory for calc_mode:  bands, ephmat, imsigma, meanfp

JOB CONTROL
fqlist

Variable type: string
Typical value: prefix_phdisp.qpt

Name of the file containing the q-point list (in crystal coordiates).

Mandatory for calc_mode:  phdisp, ephmat Optional for calc_mode:  imsigma

JOB CONTROL
ftemper

Variable type: string
Typical value: prefix.temper

Name of the file containing values for the temperature (K), chemical potential (eV), and carrier concentration (cm-2 or cm-3).

Mandatory for calc_mode:  setup, imsigma, meanfp, trans, trans-pp, dynamics-run, dynamics-pp

JOB CONTROL
debug

Variable type: logical
Default value: .false.

Debug mode.

Optional for calc_mode:  qe2pert

JOB CONTROL
output_yaml

Variable type: logical
Default value: .true.

Output to a YAML file (default name 'pert_output.yml'), the standard text output will be preserved.

Optional for all calculation types.

JOB CONTROL
yaml_fname

Variable type: string
Default value: pert_output.yml

Name of the YAML output file (if output_yaml is activated).

Optional for all calculation types.

JOB CONTROL
hole

Variable type: logical
Default value: .false.

Set to .true. for calculations on hole carriers.

Optional for calc_mode:  setup, trans, trans-pp, dynamics-run, dynamics-pp

JOB CONTROL
tmp_dir

Variable type: string
Typical value: ./tmp

The directory where the e-ph matrix elements are stored when calc_mode='trans'.

Optional for calc_mode:  trans, dynamics-run

JOB CONTROL
load_scatter_eph

Variable type: logical
Default value: .false.

Read the e-ph matrix elements from the files in tmp_dir. Used for calc_mode='trans'.

Optional for calc_mode:  trans, dynamics-run

JOB CONTROL
sampling

Variable type: string
Default value: uniform
Options:
uniform
random sampling from an uniform distribution.
cauchy
random sampling from a Cauchy disrtibution.

Random q points sampling method.

Optional for calc_mode:  imsigma

JOB CONTROL
cauchy_scale

Variable type: real
Typical value: 1.0

Scale parameter gamma for the Cauchy distribution; used when sampling='cauchy'.

Optional for calc_mode:  imsigma

JOB CONTROL
nsamples

Variable type: integer
Default value: 100000

Number of q-points for the summation over the q-points in imsigma calculation.

Optional for calc_mode:  imsigma



 Boltzmann Transport Equation

BOLTZMANN TRANSPORT EQUATION
boltz_kdim

Variable type: integer
Default value: (40,40,40)
Dimensions: (3)

Number of k points along each dimension for the Boltzmann equation.

Mandatory for calc_mode:  setup, trans, trans-pp, dynamics-run, dynamics-pp

BOLTZMANN TRANSPORT EQUATION
boltz_qdim

Variable type: integer
Default value: ('boltz_kdim(1)','boltz_kdim(2)','boltz_kdim(3)')
Dimensions: (3)

Number of q points along each dimension for the Boltzmann equation.

Optional for calc_mode:  trans, dynamics-run

BOLTZMANN TRANSPORT EQUATION
band_min

Variable type: integer
Default value: 1

Lowest band included.

Optional for calc_mode:  ephmat, setup, imsigma, meanfp, trans, trans-pp, dynamics-run, 
dynamics-pp

BOLTZMANN TRANSPORT EQUATION
band_max

Variable type: integer
Default value: 9999999

Highest band included.

Optional for calc_mode:  ephmat, setup, imsigma, meanfp, trans, trans-pp, dynamics-run, 
dynamics-pp

BOLTZMANN TRANSPORT EQUATION
boltz_emin

Variable type: real
Default value: -9999.0
Units: eV

Bottom of the energy window for the Boltzmann equation.

Optional for calc_mode:  setup, trans, trans-pp, dynamics-run, dynamics-pp

BOLTZMANN TRANSPORT EQUATION
boltz_emax

Variable type: real
Default value: 9999.0
Units: eV

Top of the energy window for the Boltzmann equation.

Optional for calc_mode:  setup, trans, trans-pp, dynamics-run, dynamics-pp

BOLTZMANN TRANSPORT EQUATION
boltz_nstep

Variable type: integer
Default value: 0
Typical value: 50

Number of iterations for solving the Boltzmann transport equation.

Mandatory for calc_mode:  dynamics-run Optional for calc_mode:  trans

BOLTZMANN TRANSPORT EQUATION
boltz_de

Variable type: real
Default value: 1.0
Units: meV

Energy step for the integrals in the Boltzmann equation.

Optional for calc_mode:  trans, trans-pp, dynamics-pp

BOLTZMANN TRANSPORT EQUATION
delta_smear

Variable type: real
Default value: 10.0
Units: meV

Smearing for the Dirac delta function.

Optional for calc_mode:  imsigma, trans, dynamics-run

BOLTZMANN TRANSPORT EQUATION
full_ite

Variable type: logical
Default value: .false.

Solve BTE with both E- and T-fields iteratively.

Optional for calc_mode:  trans

BOLTZMANN TRANSPORT EQUATION
phfreq_cutoff

Variable type: real
Typical value: 1.0
Units: meV

Phonon energy threshold. Phonons with energy smaller than phfreq_cutoff will be excluded.

Optional for calc_mode:  ephmat, imsigma, trans, dynamics-run

BOLTZMANN TRANSPORT EQUATION
trans_thr

Variable type: real
Default value: 0.002

Threshold for the iterative procedure.

Optional for calc_mode:  trans



 Polar correction

POLAR CORRECTION
polar_split

Variable type: string
Default value: ''
Options:
''
(leave blank) both the polar and nonpolar parts, no split
polar
polar part only
rmpol
remainder part

Polar correction mode.

Optional for calc_mode:  imsigma



 Ultra-fast dynamics

ULTRA-FAST DYNAMICS
time_step

Variable type: real
Typical value: 1.0
Units: fs

Time step for the carrier dynamics.

Mandatory for calc_mode:  dynamics-run

ULTRA-FAST DYNAMICS
output_nstep

Variable type: integer
Default value: 1

Print out the results every output_nstep time steps.

Mandatory for calc_mode:  dynamics-run

ULTRA-FAST DYNAMICS
boltz_init_dist

Variable type: string
Typical value: gaussian
Options:
restart
restart from the previous calculations.
lorentz
Loretnzian distribution
fermi
Fermi-Dirac distribution
gaussian
Gaussian distribution

Initial electron distribution at time zero.

Mandatory for calc_mode:  dynamics-run

ULTRA-FAST DYNAMICS
boltz_init_e0

Variable type: real
Typical value: 1.0
Units: eV

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

Optional for calc_mode:  dynamics-run

ULTRA-FAST DYNAMICS
boltz_init_smear

Variable type: real
Typical value: 1.0
Units: meV

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

Optional for calc_mode:  dynamics-run

ULTRA-FAST DYNAMICS
solver

Variable type: string
Default value: rk4
Options:
euler
Euler method (first-order)
rk4
fourth-order Runge-Kutta method

Solver type for the Boltzmann transport equation.

Optional for calc_mode:  dynamics-run

ULTRA-FAST DYNAMICS
boltz_efield

Variable type: real
Default value: (0.0, 0.0, 0.0)
Dimensions: (3)
Units: V/cm

External electric field for the ultrafast real-time dynamics.

Optional for calc_mode:  dynamics-run

ULTRA-FAST DYNAMICS
boltz_norm_dist

Variable type: logical
Default value: .false.

Normalize the distribution function at each step of the real-time Boltzmann Transport Equation simulation.

Optional for calc_mode:  dynamics-run