ELPH MODE

ELPH_MODE = [string] 

Description: Meta tag that selects reasonable defaults for electron-phonon calculations

Mind: Available as of VASP 6.5.0

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The required INCAR settings for electron-phonon calculations depend on the type of calculation. For example, computing the renormalization of the electronic band structure requires a different set of options than computing transport properties. The ELPH_MODE tag can help you get started with electron-phonon calculations by selecting reasonable default values for other INCAR tags based on the type of calculation.

The individual tags that are set by ELPH_MODE can still be overwritten by specifying them explicitly in the INCAR file.

Tag options

ELPH_MODE = renorm - Band-gap renormalization

• ELPH_RUN = True
• ELPH_SELFEN_FAN = True
• ELPH_SELFEN_DW = True
• ELPH_SELFEN_GAPS = True
• ELPH_NBANDS = -2
• ELPH_SELFEN_DELTA = 0.01

ELPH_MODE = transport - Transport calculation

• ELPH_RUN = True
• ELPH_TRANSPORT = True
• ELPH_SELFEN_FAN = True
• ELPH_SELFEN_DW = False
• ELPH_SCATTERING_APPROX = serta mrta_lambda
• ELPH_SELFEN_CARRIER_DEN = -1e21 -1e20 -1e19 -1e18 -1e17 -1e16 0 1e16 1e17 1e18 1e19 1e20 1e21
• ELPH_SELFEN_DELTA = 0
• ELPH_SELFEN_IMAG_SKIP = True
• ELPH_SELFEN_BROAD_TOL = 1e-4
• ELPH_WF_REDISTRIBUTE = True

Related tags and articles

• Bandstructure renormalization
• Transport calculations
• ELPH_RUN
• ELPH_TRANSPORT
• ELPH_TRANSPORT_DRIVER
• ELPH_DRIVER