ELPH Calculation
These variables control the electron-phonon calculation.
- Type:
INTEGER - Default:
1 - Description:
Number of MPI pools to use for k-point parallelization.
Using
nkpool > 1distributes k-points across different MPI groups to speed up calculations.
- Type:
INTEGER - Default:
1 - Description:
Number of MPI pools to use for q-point parallelization.
Using
nqpool > 1distributes q-points in iBZ across different MPI groups to speed up calculations.
- Type:
INTEGER - Default:
0 - Description: Index of the first band to include in the calculation (1-based indexing).
- Type:
INTEGER - Default:
0 - Description: Index of the last band to include in the calculation (1-based indexing, inclusive).
- Type:
STRING - Default:
SAVE - Description:
Path to Yambo SAVE directory generated by the
Yambo code.
- Type:
STRING - Default:
ph_save - Description: Directory path containing the phonon calculation save data.
- Type:
STRING - Default:
dfpt - Description:
Specifies the level of screening to include in the calculation.
dfpt: Uses DFPT screening.dfpt_local: Uses DFPT screening but excludes non-local part from pseudo.bare: No screening.bare_local: No screening and no non-local part from pseudo.
- Type:
STRING - Default:
standard - Description:
Determines the convention for momentum transfer.
yambo: Stores \(\langle m\mathbf{k} | \partial_{\mathbf{q} } V | n\mathbf{k} - \mathbf{q} \rangle\)standard: Stores \(\langle m\mathbf{k} + \mathbf{q} | \partial_{\mathbf{q} } V | n\mathbf{k} \rangle\)