UT theoretical chemistry code forum

We know that MODECAR is important in dimer calculations. So is there some softwares or methods that can visualize MODECAR to see the initial direction of dimer?

I think that the easiest way to visualize the modecar is to make a 2-image movie - one image at the minimum and the other at the displaced configuration. Going between these images should give you a sense of what the displacement mode is.

Dear Prof. Henkelman,

Thank you very much for your response.

The MODECAR is a displaced position in Cart. or direct coordinates? Should I use the xyz position of POSCAR plus that of MODECAR to give a new POSCAR01 and use POSCAR and POSCAR01 to make a 2-image movie?
What one image at the minimum and the other at the displaced configuration mean?

Willing to hear any new response.

I can't remember the form of the MODECAR, but it should be easy to see if it is direct or Cartesian. Basically, I am just saying that you have a minimum structure and a displaced structure in a dimer calculation, then you can see the difference between them, which is the direction of the MODECAR.

Dear Prof. Henkelman,

Thank you very much for your response.

I got the point. This way only give me a sense or feeling of MODECAR.
Now I want to figure out the exact meanings of MODECAR and I studied related scripts--nebmake.pl and neb2dim.pl and posinterp.pl. But have not fully understand it, it may take some time because I donot have coding experience. I will post when I have something new.

Willing to hear any new response.