ELPH_NBANDS

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Revision as of 16:28, 30 September 2024 by Miranda.henrique (talk | contribs) (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_NBANDS}} {{TAGDEF|ELPH_NBANDS|[integer]| max({{TAG|NELECT}}/2+NIONS/2,{{TAG|NELECT}}*0.6)}} Description: number of bands to compute on the dense <b>k</b> 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 {{TAG|ELP...")
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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 calculations of bandgap renormalization where the final result converges slowly with the number of bands in the calculation, similarly to RPA, and BSE calculations.