ELPH SELFEN DW: Difference between revisions
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Description: Controls whether the Debye-Waller contribution is included in the calculation of the phonon-induced electron self-energy. | Description: Controls whether the Debye-Waller contribution is included in the calculation of the phonon-induced electron self-energy. | ||
{{Available|6.5.0}} | |||
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Latest revision as of 14:24, 17 January 2025
ELPH_SELFEN_DW = [logical]
Default: ELPH_SELFEN_DW = .FALSE.
Description: Controls whether the Debye-Waller contribution is included in the calculation of the phonon-induced electron self-energy.
| Mind: Available as of VASP 6.5.0 |
The phonon-induced electron self-energy has two contributions at second order in perturbation theory, the Fan-Migdal self-energy and the real-valued Debye-Waller self-energy. ELPH_SELFEN_DW controls the computation of the latter, while the former can be computed via ELPH_SELFEN_FAN.
The result is reported individually for each self-energy accumulator in the vaspout.h5 file as
/results/electron_phonon/electrons/self_energy_1/selfen_dw
| Mind: The Debye-Waller self-energy is computed using the rigid-ion approximation[1]. |