ECHG in XY, XZ and XY-Z plots

Drmajouri2025

I'm working on electron density maps using CRYSPLOT and I’m trying to generate contour plots in different planes—specifically XY, XZ, and a custom diagonal like XY-Z. I’ve successfully used RECTANGU for XZ plots, but I’m not sure how to define the input for other orientations.
Here’s a simplified version of my current input:

ECHG
0
50
ATOMS
1 0 0 0
2 0 0 0
2 0 0 1
RECTANGU
MARGINS
3 3 3 3
END
END

How can I modify this to get a plot in the XY and XY-Z plane and if 2 atoms are in the same cell as 0 0 0, they overlap or no? *

aerba

Hi,

To specify your plane of interest more freely, I recommend using the COORDINA option instead of the ATOMS option. With COORDINA you can input the Cartesian coordinates of 3 points A, B and C defining the plane. For instance, if you want to select the XY plane you can simply use:

ECHG
0
50
COORDINA
1.0 0.0 0.0
0.0 0.0 0.0
0.0 1.0 0.0
RECTANGU
MARGINS
3 3 3 3
END
END

Hope this helps,

Drmajouri2025

Thank you, Dr. Alessandro Erba, for the helpful suggestion regarding the use of the COORDINA option. Your example for defining the XY plane was clear and easy to follow — I’ll definitely apply this approach in my setup.

Thanks again for your guidance!
Cheers