[Pw_forum] graphite cell optimization failed

[Nicola Marzari]

On 3/23/11 11:51 PM, Chenghua Sun wrote:
> Deal All,
>
> I didn't try QE4.3a yet, but I am wondering what is the theory basis for the first-principle vdW-DFT by 'vdW-DF' in QE 4.3a.

See "physical review" papers from Dion/Thonhauser/Langreth/Langreth

Any improvement compared with semiempirical vdW scheme? In additional, 
is it applicable for all elements?

I think so, but do not have extensive data. yes, it depends on the 
charge density, not on the elements.

			nicola

----------------------------------------------------------------------
Prof Nicola Marzari    Department of Materials    University of Oxford
Chair of Materials Modelling  Director, Materials Modelling Laboratory
nicola.marzari at materials.ox.ac.uk     http://mml.materials.ox.ac.uk/NM