Visualization of MODECAR?

[Xinbang Liu]

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?

[graeme]

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.

[Xinbang Liu]

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.

[graeme]

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.

[Xinbang Liu]

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.