Example: MetaGGA functionals¶
Example for a post SCF metaGGA calculation.
$ADFBIN/band << eor
DefaultsConvention pre2014
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 0.0 0.0
end
BasisDefaults
BasisType DZ
Core Large
end
end input
eor