Devis Di Tommaso wrote: > we are conducting simulations on organic molecular crystals using > Quantum Espresso (cp code) [...] the last version of Quantum Espresso > (4.1) [...] contains a new functional (DFT-D?) with a correction > for taking into account the Van der Waals interactions
it does (yes, DFT-D) but it is not yet implemented in CP. It shouldn't be that difficult, though. Example in tests/vdw.*, documentation for input variables in Doc/INPUT_PW.*, code in Modules/mm_dispersion.f90 Paolo --- Paolo Giannozzi, Democritos and University of Udine, Italy
