Syntax:

lj-override <rCut>

Description:

Replace electronic DFT by a Lennard-Jones only potential with cutoff <rCut> in Angstroms. This potential will use LJ parameters, sigma = 2^(5/6) R0 and epsilon = C6/(128 R0^6), where R0 and C6 are DFT-D2 parameters for each species (adjustable by command setVDW). This is not for real calculations, but a quick way to debug ionic-minimize, lattice-minimize or ionic-dynamics. Tip: set elec-cutoff to a small value to speed up electronic initialization (which is not bypassed for code simplicity).

Properties:

Requires: (None)

Forbids: (None)

Allow multiple: no

Default: (None)

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