Example: Nuclear gradient with a MetaGGA functional

Download CO_MetaGGA_Force.run

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