Adding van-der-Waals

These are experimental features.

Two different approaches are implemented into FLEUR to include the London dispersion interactions or van der Waals forces.

These approaches can be controlled by the following switches

<expertModes vdW="NONE" vdw_tol="0.0005"/>
Attribute Value Description
vdW "D3" Use Grimme's D3 method
"Dion" Use Dion's method for the total energy
"Dion,pot" Also calculate Potential contribution
"Dion,core" Subtract the core charge (if present) in Dion's method
"Dion,core,pot" Combination of both switches
vdW_tol 0.0005 Energy cutoff for supercell effects in D3 method (eV)