UT theoretical chemistry code forum

Hello everybody,

sorry but i have just started working with VASP, vtst-tools and Linux(-Terminal).

I did some NEB-calculations and found this interesting "nebmovie.pl" script. But what exactly does it do? I created a movie-file and opened it with "jmol", cause somebody mentioned this program in a recent post. (By the way, that was the first time I installed and used a programm on Linux)

The jmol-Program only shows a cube with dots in it, not a movie. I reckon this is supposed to be my supercell. But what is it all about? Can I actually somehow see a "movie" repectively 6 Images after another?

I would really appreciate, if somenone can help and explain what this is about.

Thank you

Brendan

PS: The movie-file is just like a really long POSCAR-file. How can a standard programm make a movie out of it? Im really not into computer-science, but I find this really interesting to know, how these things work.

Hi Brendan,
This is a simple script which concatenates either the POSCAR (initial) structures of an NEB calculations or the CONTCAR (final) structures. you can toggle which using a 0 (initial) or 1 (final) flag after the nebmovie.pl command. jmol should play this type of file if you look for the movie controls so that you can scroll through the images. VMD certainly does and likely vesta as well.

Hello Graeme,

thank you very much for your reply.

I will try to open it with Vesta then. There might also have been a problem, because I only had a POSCAR-file in my initial and final state directory 00 and 07 (6 Images). But I reckon I can just copy the POSCAR-file and rename it CONTCAR, so that I can have the movie of the final states.

Thanks again and best wishes from Germany

Brendan

If the script is working properly, and you specify CONTCAR files (with a 1 flag), it should grab the POSCAR files from the endpoint directories and the CONTCAR file from the images in between.