ELPH SELFEN DW: Difference between revisions
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/results/electron_phonon/electrons/self_energy_1/selfen_dw | /results/electron_phonon/electrons/self_energy_1/selfen_dw | ||
</pre> | </pre> | ||
{{NB|mind|The Debye-Waller self-energy is computed using the rigid-ion approximation{{cite|giustino:rmp:2017}}.}} | |||
== References == | |||
Revision as of 09:37, 17 October 2024
Warning: This page is under construction! This page contains information about the upcoming VASP 6.5.0 release. Content on this page is subject to change and may be missing important information.
ELPH_SELFEN_DW = .TRUE. | .FALSE.
Default: ELPH_SELFEN_DW = .FALSE.
Description: Controls whether the Debye-Waller contribution is included in the calculation of the phonon-induced electron self-energy.
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]. |