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

[Tone Kokalj]

On Sun, 2008-09-14 at 19:03 +0800, Hongsheng Zhao wrote:
> 
> IMO, in order to obtain the 2D charge density for arbitrary plane with
> the above method by using xcrysden, use a the whole 3D unit cell is
> unnecessary.  According to the above description given by you, the
> "Expand" tab can also give the adequate large plot for the specific
> plane constructed by pp.x.  am I right?

Yes. 

However the "expand" can be used for the whole unit cell 3D pp.x plot:
then you can plot the three basal planes and expand them.

However if you calculate 2D by pp.x, then "expand" is not available
(because an arbitrary chosen rectangle does not fulfill 
translational symmetry of crystal). So you need to chose proper origin + size 
of rectange. But you can specify an arbitrary oriented plane!

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)