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<DIV><FONT size=2 face=Verdana></FONT><FONT size=2 face=Verdana>Dear
Anton,</FONT></DIV>
<DIV> </DIV>
<DIV> 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.</DIV>
<DIV> </DIV>
<DIV>Best regards,</DIV>
<DIV>Zhen Chen </DIV>
<DIV> </DIV>
<DIV><FONT size=2 face=Verdana>2012-06-23 </FONT></DIV>
<DIV><FONT color=#c0c0c0 size=2 face=Verdana><FONT
color=#000000>------------------------------</FONT></FONT></DIV>
<DIV>³ÂÕð <FONT color=#000080> </FONT>
<DIV> PhD. candidate Zhen Chen</DIV>
<DIV>
<DIV>------------------------------</DIV>
<DIV>
<DIV>
<DIV>Prof. Jianqi Li's group, A06</DIV>
<DIV>
<DIV>Beijing Laboratory of Electron Microscopy </DIV>
<DIV>Institute of Physics </DIV>
<DIV>Chinese Academy of Sciences</DIV>
<DIV>P. O. Box 603 </DIV>
<DIV>Beijing 100190, China</DIV>
<DIV>Tel: 86-10-82648001</DIV>
<DIV>URL: http://www.blem.ac.cn/english/study-A06-1.asp </DIV>
<DIV>¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡zchen@blem.ac.cn</DIV></DIV>
<HR color=#b5c4df SIZE=1>
</DIV></DIV></DIV></DIV>
<DIV><FONT size=2 face=Verdana>
<DIV>Date: Fri, 22 Jun 2012 12:23:15 +0200</DIV></DIV>
<DIV>
<DIV>From: Tone Kokalj <tone.kokalj@ijs.si></DIV>
<DIV>Subject: Re: [xcrysden] how to render pre-calculted 3D electron</DIV>
<DIV>density for Wien2K in Xcrysden?</DIV>
<DIV>To: xcrysden@democritos.it</DIV>
<DIV>Message-ID: <1340360595.31148.19.camel@catalyst.ijs.si></DIV>
<DIV>Content-Type: text/plain; charset="UTF-8"</DIV>
<DIV></DIV>
<DIV>On Thu, 2012-06-14 at 16:57 +0800, ZhenChen wrote:</DIV>
<DIV>> Dear xcrysden users,</DIV>
<DIV>> </DIV>
<DIV>> I have a question about wien2k electron density plot.</DIV>
<DIV>> </DIV>
<DIV>> As I know, we can use xcrysden to plot precalculated 2D electron</DIV>
<DIV>> density and to render and calculate 3D electron density using 'x</DIV>
<DIV>> -lapw5' command simutaneously. </DIV>
<DIV>> </DIV>
<DIV>> I am eager to know if it is convenient to render pre-calculated 3D</DIV>
<DIV>> electron density? In my case, I use Wien2k to calculate electron</DIV>
<DIV>> density in a supercomputer center and plot it in my personal computer,</DIV>
<DIV>> so I can't calculate electron density in my computer where the</DIV>
<DIV>> xcrysden runs. </DIV>
<DIV></DIV>
<DIV>Unfortunately, there is no direct of way of doing this by xcrysden.</DIV>
<DIV>You can, however, calculate a series of 2D slices on a supercomputer</DIV>
<DIV>and then concatenate the *.rho files into a 3D XSF file, which can then</DIV>
<DIV>be used on a local machine.</DIV>
<DIV>You may find it convenient to write a few scripts to automate this *.rho</DIV>
<DIV>--> XSF process.</DIV>
<DIV></DIV>
<DIV>> What should I modify about the commands? Do I have to write a whole</DIV>
<DIV>> new script? What files do I have to get before a plot?</DIV>
<DIV></DIV>
<DIV>If you know a bit about the Tcl syntax you may look into the</DIV>
<DIV>wnMakeIn5_2D3D procedure which is located in Tcl/wnDensity.tcl file.</DIV>
<DIV>This is the proc that do the "3D" job. There you may see how the *.in5</DIV>
<DIV>files are generated and how the resulting *.rho files are transformed</DIV>
<DIV>into XSF format.</DIV>
<DIV></DIV>
<DIV>Regards, Tone</DIV>
<DIV></DIV>
<DIV>-- </DIV>
<DIV>Anton Kokalj</DIV>
<DIV>J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia </DIV>
<DIV>(tel: +386-1-477-3523 // fax:+386-1-477-3822)</DIV>
<DIV></DIV>
<DIV>Please, if possible, avoid sending me Word or PowerPoint attachments.</DIV>
<DIV>See: http://www.gnu.org/philosophy/no-word-attachments.html</DIV>
<DIV></DIV>
<DIV></DIV>
<DIV></DIV>
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