JDFTx  1.7.0


lj-override <rCut>


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).


Requires:     (None)

Forbids:     (None)

Allow multiple:    no

Default:     (None)

Back to: Input file documentation or Index of commands