Hello<br><br>Thanks for your email. I am trying t get graphs like the one shown on<br><br><a href="http://www.xcrysden.org/Pictures.html" target="_blank">http://www.xcrysden.org/Pictures.html</a> <br><br>and especially the ones at "Charge density difference of
ethylene adsorbed on perfect Ag(001) surface (left), above
mono-atomic step of Ag(410) surface (middle), and on-top of Ag
ad-atom (right). Ref: A. Kokalj et al., J. Phys. Chem. B 106,
9839--9846 (2002)." [blue and red regions]<br><br>What I do is to read the f.9 files from CRYSTAL06 and do a 2d map difference calculation using xcrysden. <br><br>I use resolution 0.1 in the first card<br><br> The "second" screen pops-up (i.e., CRYSTAL06 properties have been calculated and then I do the following<br>
<br>Select color basis :RGB<br>Scale function Linear (or anything else it same results as long as I adjust the range)<br>Ranges: the default is -7.12 to +39.86 and I get nothing !. If i go to -0.001 +0.001 then I get something, which are the isolines that I was looking for.<br>
<br>If I pick display color plane then I get blue, red areas in green (or other color) backbground. Is it possible to have a white plane so red, blue and the isolines also to be visible ?<br><br>Thank you<br><br><br><br><br>
<div class="gmail_quote">On Thu, Aug 6, 2009 at 11:57 AM, Tone Kokalj <span dir="ltr"><<a href="mailto:tone.kokalj@ijs.si">tone.kokalj@ijs.si</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div class="im">On Tue, 2009-08-04 at 17:49 -0500, Nicholas Dimakis wrote:<br>
><br>
> Hello<br>
><br>
> I have the following systems, Pt-CO and PtOs-CO (I replaced 2 Pt<br>
> atoms with Os). My calculations are using CRYSTAL06. I was able to<br>
> plot the 3D maps (charge differences) with no problems. However I<br>
> cannot get the 2D maps in a way that shows blue and red regions<br>
> similar to the ones shown at <a href="http://www.xcrysden.org/Pictures.html" target="_blank">http://www.xcrysden.org/Pictures.html</a>.<br>
><br>
> Any ideas ?<br>
<br>
</div>Dear Nikolaos,<br>
<br>
You will have to be more specific what is the problem with "not getting<br>
the 2D maps".<br>
<br>
At this moment I can only give you some links, where this kind of<br>
plotting is described. The xcrysden --> crystal interface is described<br>
here:<br>
<br>
<a href="http://www.xcrysden.org/doc/crystal.html" target="_blank">http://www.xcrysden.org/doc/crystal.html</a><br>
<br>
(in particular: <a href="http://www.xcrysden.org/doc/crystal.html#__toc__30" target="_blank">http://www.xcrysden.org/doc/crystal.html#__toc__30</a><br>
and <a href="http://www.xcrysden.org/doc/crystal.html#__toc__34" target="_blank">http://www.xcrysden.org/doc/crystal.html#__toc__34</a> )<br>
<br>
As for general help about 3D-isosurface/2D-contour, see this:<br>
<br>
<a href="http://www.xcrysden.org/doc/density.html" target="_blank">http://www.xcrysden.org/doc/density.html</a><br>
<a href="http://www.xcrysden.org/doc/plane1control.html" target="_blank">http://www.xcrysden.org/doc/plane1control.html</a><br>
<a href="http://www.xcrysden.org/doc/isocontrol.html" target="_blank">http://www.xcrysden.org/doc/isocontrol.html</a><br>
<br>
<br>
Regards, Tone<br>
--<br>
Anton Kokalj<br>
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia<br>
(tel: +386-1-477-3523 // fax:+386-1-477-3822)<br>
<br>
Please, if possible, avoid sending me Word or PowerPoint attachments.<br>
See: <a href="http://www.gnu.org/philosophy/no-word-attachments.html" target="_blank">http://www.gnu.org/philosophy/no-word-attachments.html</a><br>
<br>
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</blockquote></div><br><br clear="all"><br>-- <br>Nikolaos Dimakis<br>Assistant Professor<br>Department of Physics and Geology<br>University of Texas-Pan American<br>1201 W. University Drive Edinburg, TX 78539-2999<br>Phone: (956) 380-8761<br>
Fax:(956) 381-2423<br>