Visualization in GDis

GULP
1

Dear Prof.Gale,

I am visualizing my GULP output files in GDis. I am studying defect energetics by varying composition. If I substitute Copper in place of barium in barium oxide, if I give the occupancy as 0.5 for both, my output is generated and when I visualize it in GULP, I could not really see 50% atoms being occupied by copper and 50% atoms being occupied by barium. Instead I see all the atoms being labelled as Ba and Cu.

What is the reason for this issue? It becomes really difficult if we need to put those images while writing the article.

For your information, I use materials project repository to define my unit cell.

I would be really great if you help me with issue.

2

GULP doesn’t do visualisation, so this is a question for the visualiser developers. Most visualisers don’t handle partial occupancies & so you’ll just have to be creative to make pictures.