[Pw_forum] no interaction in my 2-D charge density contour

[Paolo Giannozzi]

On Jun 24, 2010, at 19:51 , chengyu yang wrote:

> I still cannot quite understand it. In my script I defined the  
> plane as (001), which is ,
> e1(1) =1.0, e1(2)=0.0, e1(3) = 0.0;
> e2(1) =0.0, e2(2)=1.0, e2(3) = 0.0;
> I didn't define x(i)

default is x0 = (0,0,0), e1, e2 are in units of the lattice parameter a.
You are plotting square with corners (0,0,0), (a,0,0), (0,0,a), (a,a,0).
So if the axis of your nanotube is along (0,0,z), you will see 1/4 of
nanotube in each corner

P.
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222