Nuclear gradient with a MetaGGA functional

Sample directory: band/CO_MetaGGA_Force/

This example shows how to calculate the gradient of the energy with respect to atomic displacements for a metaGGA functional, using the GRADIENTS and XC key block.

$ADFBIN/band << eor
Title CO chain

KSpace 3

accuracy 5

DIIS
dimix 0.2
ncycledamp 0
end

scf
mixing 0.3
end

xc
metaGGA scf force tpss
end

gradients
end

define
ha=6.60/2
end

Lattice
6.0 0 0
end

atoms C
0.0
end

atoms O
2.20
end


BasisDefaults
BasisType DZ
Core Large
end

end input
eor