[Wannier] how to get the van der waals energy

[Arash Mostofi]

Dear Wei Liang,

The forthcoming release of Wannier90 will have functionality to 
calculate vdW energies using the method of Silvestrelli [PRL 100, 053002 
(2008)], and implemented in the code by Andrinopoulos [J. Chem. Phys. 
135, 154105 (2011) http://link.aip.org/link/doi/10.1063/1.3647912].

Best wishes,

Arash

--
Dr Arash A Mostofi
Departments of Materials and Physics
Deputy Director, CDT on Theory and Simulation of Materials
Imperial College London, London SW7 2AZ, UK
+44 (0)207 594 8154 | www.cmth.ph.ic.ac.uk/people/a.mostofi

On 25/03/2011 14:01, 巍 梁 wrote:
> Dear all:
>
> I am a beginner in using the Wannier90 code, I have done the following
> steps:
>
> 1 Run scf/nscf calculations with pw.x
>
> 2 Run wannier90.x generates seedname.nnkp
>
> 3 Run pw2wannier90.x generates seedname.mmn, seedname.amn, seedname.eig
>
> How could I get the van der waals energy using the formula EvdW
> (equation 4 of PRL 100, 053002, 2008)?
>
> Thanks for your help.
>
>
> Wei Liang
> PH.D Candidate in Electrochemistry
> College of Chemistry and Molecular Science
> Wuhan University, 430072, Hubei Province, China
> Email:hubuliangwei at yahoo.com.cn
>