| Name |
Type |
Description |
prefix
|
string |
Job name prefix. It should be the same as the prefix used in QE. Typical: 'prefix' |
outdir
|
string |
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. Typical: './tmp' |
phdir
|
string |
Name of the directory where the phonon "save" directory is located. Typical: 'phdir' |
dft_band_min
|
integer |
Lowest band index used in Wannier90. Default: 1 |
dft_band_max
|
integer |
Highest band index used in Wannier90. Be default, it will be reset to the highest band index in the DFT results. Default: 10000 |
dis_win_min
|
real |
The 'dis_win_min' used in Wannier90, the lower boundary of the outer windows. Default: -9999.0 |
num_wann
|
integer |
Number of Wannier functions. Default: 1 |
system_2d
|
logical |
Set it to .true. if the system is 2D. Default: .false. |
nk1
|
integer |
Number of k points along x-axis used in the Wannierization. Typical: 8 |
nk2
|
integer |
Number of k points along y-axis used in the Wannierization. Typical: 8 |
nk3
|
integer |
Number of k points along z-axis used in the Wannierization. Typical: 8 |
debug
|
logical |
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) Default: .false. |
yaml_fname
|
string |
Name of the YAML output file. Default: 'qe2pert_output.yml' |
lwannier
|
logical |
Set to .true. to rotate the wavefunctions using Wannier unitary matrix before computing e-ph matrix elements. Default: .true. |
lspinmat
|
logical |
Set to .true. to generate and save the spin matrices in Wannier basis. Default: .false. |
spn_formatted
|
logical |
Set to .true. if the "{prefix}.spn" file is formatted. Default: .false. |
load_ephmat
|
logical |
Set to .true. to load prefix_elph.h5 from the directory specified by the variable outdir. Default: .false. |
eig_corr
|
string |
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).Default: '' Typical: 'eig_corr' |
polar_alpha
|
real |
Convergence parameter used in the Ewald sum when computing the polar correction in polar materials. The default value is 1.0. Default: 1.0 |
asr
|
string |
Indicates the type of Acoustic Sum Rule imposed. Default: 'crystal' Options: ["'no'", "'simple'", "'crystal'"] |
thickness_2d
|
real |
Thickness of the 2d system, used in the 2D polar e-ph correction. Only needed when system_2d=.true. Default: 6.0 |
spin_component
|
string |
Flag for LSDA spin polarized calculation. Default: 'none' Options: ["'none'", "'up'"] |
tdep
|
logical |
Flag for TDEP support. Default: .false. |
symmborn
|
logical |
Flag for not imposing Hermiticity on born effective charges for TDEP, only useful with tdep = true Default: .true. |