Re: [vesta-discuss] Statistic treatment

[Andrew Steveson]

Andre,

You will need to place both atoms on the same position and modify the occupancy flags. You can do this in Edit/Edit Data/Structure or in your input file.

-Andrew

On Thu, Nov 12, 2020 at 8:14 AM andremugen <andreru...@gmail.com> wrote:

Hello everyone!

Does anyone know how you can graphically insert into the structure (coloring half of one color and half of another) a series of atoms that could be both one element but at the same time another since I have a statistical treatment?

I'm going to attach an example, I would like to know as the K/Ba atoms!

Thank you in advance!

--

---
You received this message because you are subscribed to the Google Groups "VESTA users' list" group.
To unsubscribe from this group and stop receiving emails from it, send an email to vesta-discus...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/vesta-discuss/11e9ac94-31ba-46ae-9249-6877102b5f64o%40googlegroups.com.

[Peter Ercius]

You add two atoms at exactly the same position and change the occupancy to reflect the relative amount of coloring.

Here is the Edit Data -- Structure parameters window of a random structure I loaded with only carbon atoms. I added a Si atom at exactly the same position. I set the Occ. (occupancy) parameter for C to 0.25 and 0.75 for the Si atom. It will then show the coloring of the two atom types differently.

[andremugen]

Thank to all!

I tried to add the same atoms but they don't appear in the structure.

But I solved only with the occupancy, so now I have half atom white and half another color. 

[Peter Ercius]

Sorry but my screenshot above did not come through.

Not sure why adding an atom at the same position did not work. It worked for me, but your structure might be more complex.

Your fix does work as you wanted, but you will always have part of the atom white. If you want different colors (other than white) then you have to use multiple atoms at the same position.

[andremugen]

Don't worry!

Thanks a lot for the help!