Example: Nuclear gradient with a MetaGGA functional¶
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
DefaultsConvention pre2014
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
Lattice
6.00 0.00 0.00
end
Atoms
C 0.00 0.00 0.00
O 2.20 0.00 0.00
end
BasisDefaults
BasisType DZ
Core Large
end
end input
eor