General input parameters

| prefix | outdir | phdir | dft_band_min | dft_band_max | dis_win_min | num_wann | system_2d | nk1 | nk2 | nk3 | debug | 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.

Mandatory for all calculation types.

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.

Mandatory for  qe2pert

GENERAL INPUT PARAMETERS
phdir

Variable type: string
Typical value: phdir

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

Mandatory for  qe2pert

GENERAL INPUT PARAMETERS
dft_band_min

Variable type: integer
Default value: 1

Lowest band index used in Wannier90.

Optional for  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.

Optional for  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.

Optional for  qe2pert

GENERAL INPUT PARAMETERS
num_wann

Variable type: integer
Default value: 1

Number of Wannier functions.

Mandatory for  qe2pert

GENERAL INPUT PARAMETERS
system_2d

Variable type: logical
Default value: .false.

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

Optional for  qe2pert

GENERAL INPUT PARAMETERS
nk1

Variable type: integer
Typical value: 8

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

Mandatory for  qe2pert

GENERAL INPUT PARAMETERS
nk2

Variable type: integer
Typical value: 8

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

Mandatory for  qe2pert

GENERAL INPUT PARAMETERS
nk3

Variable type: integer
Typical value: 8

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

Mandatory for  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)

Optional for  qe2pert

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.

Optional for  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.

Optional for  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).

Optional for  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.

Optional for  qe2pert

GENERAL INPUT PARAMETERS
asr

Variable type: string
Default value: crystal
Options:
.false.
no Acoustic Sum Rules imposed
simple
3 translational asr imposed by correction of the diagonal elements of the force constants matrix
crystal
3 translational asr imposed by optimized correction of the force constants (projection)

Indicates the type of Acoustic Sum Rule imposed.

Optional for  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.

Optional for  qe2pert