MetaGGA functionals

Sample directory: band/LiMetaGGA/

Example for a post SCF metaGGA calculation.

$ADFBIN/band << eor
Title Li bulk

KSpace 3

accuracy 5

DIIS
dimix 0.3
ncycledamp 0
end

scf
mixing 0.6
end

xc
metaGGA postscf
end

define
ha=6.60/2
end

Lattice
-ha ha ha
ha -ha ha
ha ha -ha
end

atoms Li
0.0
end

BasisDefaults
BasisType DZ
Core Large
end

end input
eor