21 January 2023 0 8K Report

VASP guide recommends using ALGO=Damped algorithm with suitably chosen timestep for hybrid functional calculations, stating that "the blocked-Davidson algorithm (ALGO=Normal) is generally rather slow, and in many cases the Pulay mixer will be unable to determine the proper ground-state": https://www.vasp.at/wiki/index.php/LHFCALC

However this page https://www.vasp.at/wiki/index.php/LFOCKACE

states that in VASP6 adaptively compressed exchange has been implemented and by default it is switched on. "This method can be used for hybrid functionals in combination with the Davidson algorithm (ALGO=Normal) to save a factor of ≈ 3 in computation time".

Does this new feature of VASP6 solve the previously mentioned problem with the blocked-Davidson algorithm? Which algorithm is recommended for HSE06 calculations? And can we use LFOCKACE=.TRUE. for damped algorithm as well, given that the linked reference Article Adaptively Compressed Exchange Operator

proves it only for iterative algorithms?
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