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.
JOB CONTROL
calc_mode
Variable type: string
Options:
Calculation mode. To see the typical input files for different calculation modes, click here.
JOB CONTROL
fklist
Variable type: string
Typical value:
prefix_tet.kpt
Name of the file containing the k-point list (in crystal coordiates).
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).
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).
JOB CONTROL
debug
Variable type: logical
Default value:
.false.
Debug 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.
JOB CONTROL
yaml_fname
Variable type: string
Default value:
pert_output.yml
Name of the YAML output file (if
output_yaml
is activated).JOB CONTROL
hole
Variable type: logical
Default value:
.false.
Set to .true. for calculations on hole carriers.
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'
.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'
.trans
, dynamics-run
JOB CONTROL
sampling
Variable type: string
Default value:
uniform
Options:
Random q points sampling method.
imsigma
JOB CONTROL
cauchy_scale
Variable type: real
Typical value:
1.0
Scale parameter gamma for the Cauchy distribution; used when
sampling='cauchy'
.imsigma
JOB CONTROL
nsamples
Variable type: integer
Default value:
100000
Number of q-points for the summation over the q-points in imsigma calculation.
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.
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.
trans
, dynamics-run
BOLTZMANN TRANSPORT EQUATION
band_min
Variable type: integer
Default value:
1
Lowest band included.
BOLTZMANN TRANSPORT EQUATION
band_max
Variable type: integer
Default value:
9999999
Highest band included.
BOLTZMANN TRANSPORT EQUATION
boltz_emin
Variable type: real
Default value:
-9999.0
Units:
eV
Bottom of the energy window for the Boltzmann equation.
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.
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.
BOLTZMANN TRANSPORT EQUATION
boltz_de
Variable type: real
Default value:
1.0
Units:
meV
Energy step for the integrals in the Boltzmann equation.
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.
imsigma
, trans
, dynamics-run
BOLTZMANN TRANSPORT EQUATION
full_ite
Variable type: logical
Default value:
.false.
Solve BTE with both E- and T-fields iteratively.
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.
ephmat
, imsigma
, trans
, dynamics-run
BOLTZMANN TRANSPORT EQUATION
trans_thr
Variable type: real
Default value:
0.002
Threshold for the iterative procedure.
trans
 Polar correction
POLAR CORRECTION
polar_split
Variable type: string
Default value:
''
Options:
Polar correction 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.
dynamics-run
ULTRA-FAST DYNAMICS
output_nstep
Variable type: integer
Default value:
1
Print out the results every
output_nstep
time steps.dynamics-run
ULTRA-FAST DYNAMICS
boltz_init_dist
Variable type: string
Typical value:
gaussian
Options:
Initial electron distribution at time zero.
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).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'
.dynamics-run
ULTRA-FAST DYNAMICS
solver
Variable type: string
Default value:
rk4
Options:
Solver type for the Boltzmann transport equation.
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.
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.
dynamics-run