[Pw_forum] combining vdW-DF and hybrids?

Giuseppe Mattioli giuseppe.mattioli at mlib.ism.cnr.it
Tue Feb 15 06:06:12 CET 2011

I would only add a perhaps useless suggestion.
If you are dealing with molecules and your main interest is in using the HSE06 
functional, then try to use the london=.true. keyword. The semiempirical 
london correction behaves well with molecules and could fit to your system.


On Saturday 12 February 2011 13:46:26 CONESA CEGARRA, JOSE CARLOS wrote:
> hi,
> I am doing some tests with the cvs version of Q-E. I wonder, could one
> combine the HSE06 functional (that refers only to exchange) with the vdw-DF
> correlation? I tried a line such as input_dft='nox+pw+hse+vdw'
> but got a message of incompatibility of functionals.
> Also, some question to the developers:
> a) is there work for allowing soon the use of hybrid functionals with USPP
> or PAW potentials?
> b) will the vdW-DF2 functional be available (with both ions and cell
> relaxation, if possible) in the 4.3 version?
> All the best,

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