Thank you, this is too clear and very helpful.

I am performing Raman frequency calculations in CRYSTAL for a (26,0) carbon nanotube. The geometry and SCF dont converge correctly, and the vibrational calculation runs without crashing.

However, in the output I obtain:
SUM TENSOR OF THE VIBRATIONAL CONTRIBUTIONS TO THE STATIC POLARIZABILITY TENSOR

******************* -0.00000 0.00000
-0.00000 2575.62713 0.00000
0.00000 0.00000 2575.62713

What does the “***********” mean in this context ?
Or this is due of the not completed optimization ?

Good morning, OH that’s cool ️, here we go and that is exactly what I want…

Thank you again Dr. Casassa

Thank you, Just CRYSTAL VLAB is working now? or it is restricted to specific use cause i didn't find where I sign up?

Good moorning, thank you, by the way this is a Single Walled nanotube, how to do this for double Walled with different Wall, same I find in your paper: "Computational simulations of ZnO@GaN and GaN@ZnO core@shell nanotubes" : here how to fix the input

I really appreciate your kind comment, BTW I wanna optimize a double walled Nanotube with different wall first:

• The inner wall is MgO
• The outer wall is BeO
• I wanna write the input from the a slab 78

Good evening,

please how to write the input to design a double walled from a slab between 2 different layer sheet ?

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

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? *