General input parameters
| prefix |
outdir |
phdir |
dft_band_min |
dft_band_max |
dis_win_min |
num_wann |
system_2d |
nk1 |
nk2 |
nk3 |
debug |
output_yaml |
yaml_fname |
lwannier |
load_ephmat |
eig_corr |
polar_alpha |
asr |
thickness_2d |
GENERAL INPUT PARAMETERS
prefix
Variable type: string
Job name prefix. It should be the same as the prefix used in QE.
GENERAL INPUT PARAMETERS
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.
qe2pert
GENERAL INPUT PARAMETERS
phdir
Variable type: string
Typical value:
phdir
Name of the directory where the phonon "save" directory is located.
qe2pert
GENERAL INPUT PARAMETERS
dft_band_min
Variable type: integer
Default value:
1
Lowest band index used in Wannier90.
qe2pert
GENERAL INPUT PARAMETERS
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.
qe2pert
GENERAL INPUT PARAMETERS
dis_win_min
Variable type: real
Default value:
-9999.0
The 'dis_win_min' used in Wannier90, the lower boundary of the outer windows.
qe2pert
GENERAL INPUT PARAMETERS
num_wann
Variable type: integer
Default value:
1
Number of Wannier functions.
qe2pert
GENERAL INPUT PARAMETERS
system_2d
Variable type: logical
Default value:
.false.
Set it to .true. if the system is 2D.
qe2pert
GENERAL INPUT PARAMETERS
nk1
Variable type: integer
Typical value:
8
Number of k points along x-axis used in the Wannierization.
qe2pert
GENERAL INPUT PARAMETERS
nk2
Variable type: integer
Typical value:
8
Number of k points along y-axis used in the Wannierization.
qe2pert
GENERAL INPUT PARAMETERS
nk3
Variable type: integer
Typical value:
8
Number of k points along z-axis used in the Wannierization.
qe2pert
GENERAL INPUT PARAMETERS
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)
qe2pert
GENERAL INPUT PARAMETERS
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.
GENERAL INPUT PARAMETERS
yaml_fname
Variable type: string
Default value:
pert_output.yml
Name of the YAML output file (if
output_yaml
is activated).GENERAL INPUT PARAMETERS
lwannier
Variable type: logical
Default value:
.true.
Set to .true. to rotate the wavefunctions using Wannier unitary matrix before computing e-ph matrix elements.
qe2pert
GENERAL INPUT PARAMETERS
load_ephmat
Variable type: logical
Default value:
.false.
Set to .true. to load prefix_elph.h5 from the directory specified by the variable outdir.
qe2pert
GENERAL INPUT PARAMETERS
eig_corr
Variable type: string
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).qe2pert
GENERAL INPUT PARAMETERS
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.
qe2pert
GENERAL INPUT PARAMETERS
asr
Variable type: string
Default value:
crystal
Options:
Indicates the type of Acoustic Sum Rule imposed.
qe2pert
GENERAL INPUT PARAMETERS
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.
qe2pert