[Pw_forum] problems modeling H2 adsorption on boron doped graphene sheet

[Paolo Giannozzi]

On Tue, 2012-04-10 at 21:17 +0000, Janet Wong wrote:


> as a starting point I tried to calculate the adsorption energy 
> of hydrogen on boron doped graphene. 

if you ever publish a paper on this, please list me as undesired
referee: I am fed up of receiving papers dealing with adsorption 
of something on graphene

> However, I am unable to obtain values close to those that were 
> stated in papers with similar DFT calculations.

you should compare results: E[graphene+H2]-E[graphene]-E[H2],
obtained with the same cell, same cutoff, same k-points. 

P.
-- 
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy