Van der Waals structure optimization in exciting

exciting
1

Dear all,

I am trying to follow the tutorial on how to implement vdW corrections for materials such as graphite: Van-der-Waals Corrections - exciting

what I am wondering about is the full structure optimization. Staying with the structure of graphite, should I first follow the general structure optimization steps to get relative atomic positions and the proper unit cell parameters and then implement the vdW corrections(such is given in the tutorial above) to the interlayer distance?

Kind regards,
Luigi Maduro

2

You should be able to combine vdW corrections with the full structure optimization. Just follow the steps of a general lattice optimization with the vdW corrections being enabled.