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

[Hongsheng Zhao]

On Sunday, September 14, 2008 at 18:02, tone.kokalj at ijs.si wrote:
> 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).

I see your point too :-)

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?

Sincerely yours,
-- 
Hongsheng Zhao <zhaohscas at yahoo.com.cn> 
Xinjiang Technical Institute of Physics and Chemistry
Chinese Academy of Sciences 
GnuPG DSA: 0xD108493
2008-9-14