ELPH NBANDS: Difference between revisions
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{{TAGDEF|ELPH_NBANDS|[integer]| max({{TAG|NELECT}}/2+NIONS/2,{{TAG|NELECT}}*0.6)}} | {{TAGDEF|ELPH_NBANDS|[integer]| max({{TAG|NELECT}}/2+NIONS/2,{{TAG|NELECT}}*0.6)}} | ||
Description: | Description: Number of bands to compute on the dense <b>k</b> point grid for the electron-phonon driver | ||
---- | ---- | ||
For [[Transport coefficients including electron-phonon scattering|transport calculations]], this value should be as little as possible while including all the states potentially participating in the transport calculation. | For [[Transport coefficients including electron-phonon scattering|transport calculations]], this value should be as little as possible while including all the states potentially participating in the transport calculation. | ||
If {{TAG|ELPH_NBANDS}}=-2 then the number of bands is set to the maximum number of plane waves. This setting is particularly useful for | If {{TAG|ELPH_NBANDS}}=-2 then the number of bands is set to the maximum number of plane waves. This setting is particularly useful for calculating the [[Bandgap renormalization due to electron-phonon coupling| bandgap renormalization]]. | ||
In this case, the final result converges slowly with the number of bands in the calculation, similar to [[RPA/ACFDT: Correlation energy in the Random Phase Approximation|RPA]], and [[BSE calculations|BSE]] calculations. | |||
==Related tags and articles== | |||
[[Bandgap renormalization due to electron-phonon coupling|Bandstructure renormalization]], | |||
[[Transport coefficients including electron-phonon scattering|Transport calculations]], | |||
{{TAG|ELPH_RUN}}, | |||
{{TAG|ELPH_NBANDS_SUM}}, | |||
{{TAG|ELPH_SELFEN_FAN}}, | |||
{{TAG|ELPH_SELFEN_DW}} | |||
[[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | |||
Revision as of 13:10, 19 December 2024
ELPH_NBANDS = [integer]
Default: ELPH_NBANDS = max(NELECT/2+NIONS/2,NELECT*0.6)
Description: Number of bands to compute on the dense k point grid for the electron-phonon driver
For transport calculations, this value should be as little as possible while including all the states potentially participating in the transport calculation.
If ELPH_NBANDS=-2 then the number of bands is set to the maximum number of plane waves. This setting is particularly useful for calculating the bandgap renormalization. In this case, the final result converges slowly with the number of bands in the calculation, similar to RPA, and BSE calculations.
Related tags and articles
Bandstructure renormalization, Transport calculations, ELPH_RUN, ELPH_NBANDS_SUM, ELPH_SELFEN_FAN, ELPH_SELFEN_DW