[Pw_forum] vdw2

[Duy Le]

One thing you should do is to read at least 2 papers:
vdW-DF: PRL 92, 246401 (2004)
vdW-DF2: Phys. Rev. B 82, 081101 (2010)
They will tell you what are the differences between vdW-DF and vdW-DF2.

In short, they differ in the exchange part, gradient coefficient etc...
--------------------------------------------------
Duy Le
PhD Candidate
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Sat, Jul 30, 2011 at 11:06 AM, DONG Rui <rdong at ncsu.edu> wrote:
> Hi, all
>
> Thanks for last reply.
> Now I am wondering, what is the difference between vdw1 and vdw2?
> In the short name definition, vdw-df=".........+vdw", I guess, it is vdw1
> because in the output is shows,
>   Exchange-correlation      = SLA+PW+RPB+VDW ( 1 4 4 0 1)
> But, when I define the input_dft=" SLA+PW+RPB+VDW2", output says "conflict",
>
> Now, Can anyone tell me the difference?
> Are the 1 and 2 from the two references consequently?
>
> Thank you!
>
> Rui
>
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