[xcrysden] how to render pre-calculted 3D electron

[ZhenChen]

Dear Anton,
  
    Thank you very much for your suggestions. I will struggle to solve this problem. If I have any progress, I would like to have you know and share to all xcrysden users.

Best regards,
Zhen Chen 

2012-06-23 
------------------------------
陈震  
   PhD. candidate Zhen Chen
------------------------------
Prof. Jianqi Li's group, A06
Beijing Laboratory of Electron Microscopy 
Institute of Physics 
Chinese Academy of Sciences
P. O. Box 603 
Beijing 100190, China
Tel: 86-10-82648001
URL: http://www.blem.ac.cn/english/study-A06-1.asp 
　　　　　　　　zchen at blem.ac.cn



Date: Fri, 22 Jun 2012 12:23:15 +0200
From: Tone Kokalj <tone.kokalj at ijs.si>
Subject: Re: [xcrysden] how to render pre-calculted 3D electron
density for Wien2K in Xcrysden?
To: xcrysden at democritos.it
Message-ID: <1340360595.31148.19.camel at catalyst.ijs.si>
Content-Type: text/plain; charset="UTF-8"
On Thu, 2012-06-14 at 16:57 +0800, ZhenChen wrote:
> Dear xcrysden users,
>  
>     I have a question about wien2k electron density plot.
>  
>     As I know, we can use xcrysden to plot precalculated 2D electron
> density and to render and calculate 3D electron density using 'x
> -lapw5' command simutaneously. 
>  
>    I am eager to know if it is convenient to render pre-calculated 3D
> electron density? In my case, I use Wien2k to calculate electron
> density in a supercomputer center and plot it in my personal computer,
> so I can't calculate electron density in my computer where the
> xcrysden runs. 
Unfortunately, there is no direct of way of doing this by xcrysden.
You can, however, calculate a series of 2D slices on a supercomputer
and then concatenate the *.rho files into a 3D XSF file, which can then
be used on a local machine.
You may find it convenient to write a few scripts to automate this *.rho
--> XSF process.
>    What should I modify about the commands? Do I have to write a whole
> new script? What files do I have to get before a plot?
If you know a bit about the Tcl syntax you may look into the
wnMakeIn5_2D3D procedure which is located in Tcl/wnDensity.tcl file.
This is the proc that do the "3D" job. There you may see how the *.in5
files are generated and how the resulting *.rho files are transformed
into XSF format.
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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