ELPH SELFEN DELTA: Difference between revisions
(Change related info to list) |
(Add availability notice) |
||
| Line 3: | Line 3: | ||
Description: Complex imaginary shift to use when computing the self-energy due to electron-phonon coupling. | Description: Complex imaginary shift to use when computing the self-energy due to electron-phonon coupling. | ||
{{Available|6.5.0}} | |||
---- | ---- | ||
Latest revision as of 14:24, 17 January 2025
ELPH_SELFEN_DELTA = [real array]
Default: ELPH_SELFEN_DELTA = 0.01
Description: Complex imaginary shift to use when computing the self-energy due to electron-phonon coupling.
| Mind: Available as of VASP 6.5.0 |
If the value is set to 0.0 then the tetrahedron method is used to perform the Brillouin zone integrals and evaluate only the imaginary part of the electron self-energy. This is the recommended option for transport calculations.
For bandgap renormalization since one is mainly interested in the real part of the self-energy due to electron-phonon coupling, a small finite value should be used and a dense k point mesh used.
If more than one value is specified, the number of self-energy accumulators is increased such that one exists for each value in this array. It is possible to compute the self-energy using the tetrahedron method and a finite complex shift in the same run.