[Pw_forum] Question on the tools used to visualize the point defects, such as vacancy and interstitial configurations.

[Tone Kokalj]

On Tue, 2008-12-16 at 18:40 +0800, Hongsheng Zhao wrote:
>  Would you give me some hints on the tools
>  used to visualize the point defects, such as vacancy and 
> interstitial configurations?

xcrysden has a possibility to render "vacancies". Here comes the recipe
(after you open you particular structure):

1. turn on the molecular surfaces, menu: Display->Molecular surfaces
2. click the menu: Modify->Molecular surface settings (new window will
appear)
3. on the new window, select "Surface Type=Gap analysis", and press
"Update" button
4. Optionally you may also change the "Function type" to some other
function, which will render vacancies slightly different. Play with all
paremeters on that window as long as you are not satisfied.

( short info about molecular surfaces in xcrysden:
http://www.xcrysden.org/doc/modify.html#molecular-surface )

Regards, Tone

-- 
Tone Kokalj <tone.kokalj at ijs.si>
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel:
+386-1-477-3523 // fax:+386-1-477-3822)