LFINITE_TEMPERATURE

LFINITE_TEMPERATURE = [logical]
Default: LFINITE_TEMPERATURE = .FALSE.

Description: LFINITE_TEMPERATURE switches on the finite-temperature formalism of many-body perturbation theory for adiabatic-connection-fluctuation-dissipation-theorem (ACFDT)/GW calculations.

This feature is available as of VASP.6.1.0 for ACFDT/random-phase-approximation (RPA), i.e., ALGO=ACFDT, ACFDTR, ACFDTRK, and low-scaling GW calculations, i.e., ALGO=EVGW0R, GWR[K].

For LFINITE_TEMPERATURE=.TRUE., a compressed Matsubara-frequency grid is used (instead of the zero-temperature formalism of many-body perturbation theory). This allows for GW and RPA calculations for metallic systems. ^[1] To this end, the electronic temperature is set with the k-point smearing parameter SIGMA in units of eV, e.g. a value of $\sigma=1 eV$ corresponds to a electronic temperature of $T\approx 11 604 K$ .

Warning: Can only be used in combination with Fermi smearing ISMEAR = -1.

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