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

[GAO Zhe]

Dear Prof. Kokalj, thank you very much, I though I've obtained what I can do by XCrySDen.


--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
 



At 2012-02-03 16:59:37,"Tone Kokalj" <tone.kokalj at ijs.si> wrote:
>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)
>
>Please, if possible, avoid sending me Word or PowerPoint attachments.
>See:  http://www.gnu.org/philosophy/no-word-attachments.html
>
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