[xcrysden] Problem with 2D charge density maps

[Nicholas Dimakis]

Hello

Thanks for your email. I am trying t get graphs like the one shown on

http://www.xcrysden.org/Pictures.html

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]

What I do is to read the f.9 files from CRYSTAL06 and do a 2d map difference
calculation using xcrysden.

I use resolution 0.1 in the first card

 The "second" screen pops-up (i.e., CRYSTAL06 properties have been
calculated and then I do the following

Select color basis :RGB
Scale function Linear (or anything else it same results as long as I adjust
the range)
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.

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 ?

Thank you




On Thu, Aug 6, 2009 at 11:57 AM, Tone Kokalj <tone.kokalj at ijs.si> wrote:

> On Tue, 2009-08-04 at 17:49 -0500, Nicholas Dimakis wrote:
> >
> > Hello
> >
> > I have the following systems,  Pt-CO and PtOs-CO (I replaced 2 Pt
> > atoms with Os). My calculations are using CRYSTAL06. I was able to
> > plot the 3D maps (charge differences) with no problems. However I
> > cannot get the 2D maps in a way that shows blue and red regions
> > similar to the ones shown at http://www.xcrysden.org/Pictures.html.
> >
> > Any ideas ?
>
> Dear Nikolaos,
>
> You will have to be more specific what is the problem with "not getting
> the 2D maps".
>
> At this moment I can only give you some links, where this kind of
> plotting is described. The xcrysden --> crystal interface is described
> here:
>
> http://www.xcrysden.org/doc/crystal.html
>
> (in particular: http://www.xcrysden.org/doc/crystal.html#__toc__30
> and http://www.xcrysden.org/doc/crystal.html#__toc__34 )
>
> As for general help about 3D-isosurface/2D-contour, see this:
>
> http://www.xcrysden.org/doc/density.html
> http://www.xcrysden.org/doc/plane1control.html
> http://www.xcrysden.org/doc/isocontrol.html
>
>
> 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
>
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
>



-- 
Nikolaos Dimakis
Assistant Professor
Department of Physics and  Geology
University of Texas-Pan American
1201 W. University Drive Edinburg, TX 78539-2999
Phone: (956) 380-8761
Fax:(956) 381-2423
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