[xcrysden] Is it possible to show two planes in one xsf file?

[Tone Kokalj]

On Thu, 2012-02-02 at 00:55 +0800, GAO Zhe wrote:
>  Dear XCrySDen developer and users:
> Hello.
> I am using XCrySDen for the charge density or |psi|^2 visulasition of
> Quantum-ESPRESSO. SInce only one plane can be generated by pp.x in one
> time, I always draw the figure with single DATAGRID.
> However, I found some person used CASTEP+Materials Studio to produce
> the model with two charge density planes which are not orthogonal.
> Therefore, I also wondering whether XCrySDen can draw the similar
> model.

XCrySDen can plot only one DATAGRID_2D at a time.

However, if you have 3D datagrid (DATAGRID_3D), then xcrysden can plot
there basal contour-planes (ab, ac, bc) simultaneously. For
cubic/tetragonal/orthorhombic cells this implies that these planes are
orthogonal, but for triclinic they are not.

This can be used as a trick to achieve what you want: you need to
construct a 3D datagrid with the "box" chosen such that its basal planes
coincides with the planes you want to show. It is somewhat cumbersome as
its needs a manual specification of the box in QE's pp.x program (i.e.
e1, e2, e3, and o vectors), but this is always so if you want a given
arbitrary plane.

Regards, Tone
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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