Quantum Espresso to PERTURBO input parameters

prefix

Variable type: string

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

▼          Mandatory/Optional          ▼

outdir

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

Name of the directory where the QE nscf output directory prefix.save is located, and where the e-ph matrix elements prefix_elph.h5 will be stored.

▼          Mandatory/Optional          ▼

phdir

Variable type: string
Typical value: 'phdir'

Name of the directory where the phonon "save" directory is located.

▼          Mandatory/Optional          ▼

dft_band_min

Variable type: integer
Default value: 1

Lowest band index used in Wannier90.

▼          Mandatory/Optional          ▼

dft_band_max

Variable type: integer
Default value: 10000

Highest band index used in Wannier90. Be default, it will be reset to the highest band index in the DFT results.

▼          Mandatory/Optional          ▼

dis_win_min

Variable type: real
Default value: -9999.0

The 'dis_win_min' used in Wannier90, the lower boundary of the outer windows.

▼          Mandatory/Optional          ▼

num_wann

Variable type: integer
Default value: 1

Number of Wannier functions.

▼          Mandatory/Optional          ▼

system_2d

Variable type: logical
Default value: .false.

Set it to .true. if the system is 2D.

▼          Mandatory/Optional          ▼

nk1

Variable type: integer
Typical value: 8

Number of k points along x-axis used in the Wannierization.

▼          Mandatory/Optional          ▼

nk2

Variable type: integer
Typical value: 8

Number of k points along y-axis used in the Wannierization.

▼          Mandatory/Optional          ▼

nk3

Variable type: integer
Typical value: 8

Number of k points along z-axis used in the Wannierization.

▼          Mandatory/Optional          ▼

debug

Variable type: logical
Default value: .false.

Set to .true. to turn on the debug mode, in which the code stop after g(k,q) (does not compute g in wannier basis)

▼          Mandatory/Optional          ▼

yaml_fname

Variable type: string
Default value: 'qe2pert_output.yml'

Name of the YAML output file.

▼          Mandatory/Optional          ▼

lwannier

Variable type: logical
Default value: .true.

Set to .true. to rotate the wavefunctions using Wannier unitary matrix before computing e-ph matrix elements.

▼          Mandatory/Optional          ▼

lspinmat

Variable type: logical
Default value: .false.

Set to .true. to generate and save the spin matrices in Wannier basis.

▼          Mandatory/Optional          ▼

spn_formatted

Variable type: logical
Default value: .false.

Set to .true. if the "{prefix}.spn" file is formatted.

▼          Mandatory/Optional          ▼

load_ephmat

Variable type: logical
Default value: .false.

Set to .true. to load prefix_elph.h5 from the directory specified by the variable outdir.

▼          Mandatory/Optional          ▼

eig_corr

Variable type: string
Default value: ''
Typical value: 'eig_corr'

File containing the electron eigenvalues on the (nk1, nk2, nk3) grid. The format of this file is the same as the file prefix.eig generated in Wannier90. if present, qe2pert.x will read the eigenvalues from this file, rather than Kohn-Sham eigenvalues from QE-nscf calculation. This is usually used when one wants to use modified eigenvalues (e.g., from GW).

▼          Mandatory/Optional          ▼

polar_alpha

Variable type: real
Default value: 1.0

Convergence parameter used in the Ewald sum when computing the polar correction in polar materials. The default value is 1.0.

▼          Mandatory/Optional          ▼

asr

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

Indicates the type of Acoustic Sum Rule imposed.

▼          Mandatory/Optional          ▼

thickness_2d

Variable type: real
Default value: 6.0
Units: Å

Thickness of the 2d system, used in the 2D polar e-ph correction. Only needed when system_2d=.true.

▼          Mandatory/Optional          ▼

spin_component

Variable type: string
Default value: 'none'
Options:

Flag for LSDA spin polarized calculation.

▼          Mandatory/Optional          ▼

tdep

Variable type: logical
Default value: .false.

Flag for TDEP support.

▼          Mandatory/Optional          ▼

symmborn

Variable type: logical
Default value: .true.

Flag for not imposing Hermiticity on born effective charges for TDEP, only useful with tdep = true

▼          Mandatory/Optional          ▼

symmborn

Variable type: logical
Default value: .true.

Flag for not imposing Hermiticity on born effective charges for TDEP, only useful with tdep = true

▼          Mandatory/Optional          ▼