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