[Pw_forum] How to plot the 2D-charge density for a triclinic or monoclinic box

[Tone Kokalj]

On Sun, 2008-09-14 at 11:50 +0800, Hongsheng Zhao wrote:
> In the above case, we can *scale* from the e1 and e2 to obtain the the corresponding two
> span vectors easily, but for the 2D charge density using by xcrysden,
> how can I *scale* from those obtained by e1 and e2 to suit the
> xcrysden's needs within the plane decided by the two span vectors?

OK, I see your point. These are two distinct issues.

(i) you can calculate 2D plane using the pp.x program. This requires the
orthogonal spanning vectors + origin. (my yesterday emails referred to
this). When you manually calculate the two orthogonal vectors, then you
need to choose the origin + the size of the two vectors (the "scaling"
referred to that).

(ii) you may calculate the whole 3D unit cell by pp.x, and then xcrysden
can plot the three basal planes out of it (ab,ac,bc), and here
ortogonality doesn't metter. With xcrysden, all you can do further is to
"clone" these planes with periodic images so as to obtain plot on a
larger area (use "Expand" tab for this).

Regards, Tone

-- 
Tone Kokalj <tone.kokalj at ijs.si>
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel:
+386-1-477-3523 // fax:+386-1-477-3822)