PERTURBO input parameters

JOB CONTROL

prefix

Variable type: string
Default value: ''

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
Default value: ''
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-rta'

electrical conductivity and carrier mobility tensors using relaxation time approximation (see in the section)

'trans-ita'

electrical conductivity and carrier mobility tensors using iterative method (see in the section)

'trans-mag-rta'

phonon-limited conductivity and carrier mobility using relaxation time approximation in finite magnetic field (see in the section)

'trans-mag-ita'

phonon-limited conductivity and carrier mobility using full Boltzmann equation in a finite magnetic field (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)

'ephmat_spin'

absolute values of the e-ph spin-flip matrix elements (see in the section)

'spins'

interpolated spin texture (see in the section)

'imsigma_spin'

imaginary part of the lowest-order e-ph spin-flip self-energy (see in the section)

'spinlifetime'

spin relaxation times (see in the section)

'spectral-re'

on-shell real-part of the Fan-Migdal self-energy (see in the section)

'spectral-se'

frequency-dependent imaginary part of the Fan-Migdal self-energy (see in the section)

'spectral-cum'

cumulant spectral function (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
Default value: ''
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, ephmat_spin, spins, imsigma_spin,
spectral-re, spectral-se, spectral-cum

JOB CONTROL

fqlist

Variable type: string
Default value: ''
Typical value: 'prefix_phdisp.qpt'

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

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

JOB CONTROL

ftemper

Variable type: string
Default value: ''
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-rta, trans-ita, trans-mag-rta, trans-mag-ita,
trans-pp, dynamics-run, dynamics-pp, imsigma_spin, spinlifetime, spectral-re, spectral-se, spectral-cum

JOB CONTROL

debug

Variable type: logical
Default value: .false.

Debug mode.

Optional for calc_mode: qe2pert

JOB CONTROL

yaml_fname

Variable type: string
Default value: '.yml'

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.

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-rta, trans-ita, trans-mag-rta, trans-mag-ita, trans-pp, dynamics-run,
dynamics-pp

JOB CONTROL

tmp_dir

Variable type: string
Default value: '.'
Typical value: './tmp'

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

Optional for calc_mode: trans-rta, trans-ita, trans-mag-rta, trans-mag-ita, 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-rta, trans-ita, trans-mag-rta, trans-mag-ita, dynamics-run

JOB CONTROL

find_efermi

Variable type: logical
Default value: .false.
Typical value: .false.

Flag to indicate whether to find the Fermi energy, which means fix the Fermi energy or occupancy.

Optional for calc_mode: setup

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, imsigma_spin, spectral-re, spectral-se, spectral-cum

JOB CONTROL

cauchy_scale

Variable type: real
Default value: 0.05
Typical value: 1.0

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

Optional for calc_mode: imsigma, imsigma_spin, spectral-re, spectral-se, spectral-cum

JOB CONTROL

scat_impl

Variable type: string
Default value: 'std'
Options:

'std'

Standard CPU-friendly carrier dynamics implementation; reduced memory usage requirements

'tgt'

\"Target-oriented\" GPU-friendly carrier dynamics implementation; increased memory usage requirements

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

Mandatory for calc_mode: trans-ita, trans-mag-rta, trans-mag-ita, dynamics-run

JOB CONTROL

scat_impl

Variable type: string
Default value: 'std'
Options:

'std'

Standard CPU-friendly carrier dynamics implementation; reduced memory usage requirements

'tgt'

\"Target-oriented\" GPU-friendly carrier dynamics implementation; increased memory usage requirements

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

Mandatory for calc_mode: trans, dynamics-run

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, imsigma_spin, spectral-re, spectral-se, spectral-cum

JOB CONTROL

use_mem

Variable type: logical
Default value: .true.
Typical value: .true.

Flag for using memory or not and only used in boltz_scatter

JOB CONTROL

cum_inner_emin

Variable type: real
Default value: -0.1
Typical value: -0.1

Lower boundry for inner window when do cumulant calculation

Mandatory for calc_mode: spectral-se, spectral-cum

JOB CONTROL

cum_inner_emax

Variable type: real
Default value: 0.1
Typical value: 0.1

Upper boundry for inner window when do cumulant calculation

Mandatory for calc_mode: spectral-se, spectral-cum

JOB CONTROL

cum_outer_emin

Variable type: real
Default value: -0.1
Typical value: -0.1

Lower boundry for outer window when do cumulant calculation

Mandatory for calc_mode: spectral-se, spectral-cum

JOB CONTROL

cum_outer_emax

Variable type: real
Default value: 0.1
Typical value: 0.1

Upper boundry for outer window when do cumulant calculation

Mandatory for calc_mode: spectral-se, spectral-cum

JOB CONTROL

cum_de

Variable type: real
Default value: 0.1
Typical value: 0.1

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

Optional for calc_mode: spectral-se, spectral-cum

JOB CONTROL

spectral_emin

Variable type: real
Default value: -0.1
Typical value: -0.1

lower boundry of spectral energy scale

Mandatory for calc_mode: spectral-cum

JOB CONTROL

spectral_emax

Variable type: real
Default value: 0.1
Typical value: 0.1

upper boundry of spectral energy scale

Mandatory for calc_mode: spectral-cum

JOB CONTROL

cum_outer_np

Variable type: integer
Default value: 1
Typical value: 1

Number of points of outer window

Optional for calc_mode: spectral-se, spectral-cum

JOB CONTROL

spectral_np

Variable type: integer
Default value: 1
Typical value: 1

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