[Pw_forum] van der Waals density functional

[Michael Sullivan]

Dear all,

It's in the CVS thanks especially to Stefano de Gironcoli and Timo Thonhauser. From what I've gathered, you're suppose to use RPBE pseudopotentials and override the functional using this: input_dft='vdw-df' in &SYSTEM. You'll also need a generate a vdw-df kernel using generate_vdW_kernel_table.x which is found in $espresso/PW

It seems to work ok for me in my optimizations, which JuNoLo can't do but I still haven't had a chance to do all the testing to ensure I don't have any problems.

It seems they're using the method of Soler so you should probably have a look at their paper as well.