UT theoretical chemistry code forum

Hello everyone,

I have completed my NEB calculations and now want to generate a movie. I found a brief description of the `nebmovie.pl` script on the webpage and followed the instructions. I made sure to enable all necessary flags in the script:


$xdatflag = 1; # Enable XDATCAR writing
$xyzflag = 1; # Enable XYZ writing


Additionally, I have `pos2con.pl` and `con2xyz.pl` scripts in my directory. Running the script generated three files: `movie`, `movie.xyz`, and `movie.XDATCAR`. Also, in each image directory, I see `POSCAR.xyz` files.

I have three questions:

1. Does `nebmovie.pl` extract the `CONTCAR` files of each image and convert them into XYZ format? If so, what is the purpose of `POSCAR.xyz` in each image directory?
2. What software should I use to visualize `movie.xyz`? I tried VESTA, but it didn’t explicitly generate anything.
3. I've heard about VMD and OVITO Pro but am unsure how to use them for this purpose. Could someone guide me on the best approach?

Any help would be greatly appreciated!

Thanks in advance!

First, it's best just to download all of the vtstscripts and run them from a single directory - that why they can call each other.

For nebmovie.pl, you can add the argument 0 to make a movie of the poscar files or a 1 to make a movie of the contcar files.

The ase-gui program can load these movies, or xyz in our tsase package. vaspview can as well, and vmd

Thank you, Prof. Henkelman, for your prompt response!

Just to clarify, when you mentioned it’s best to download all the vtstscripts and run them from a single directory, which directory are you referring to?

Should I place nebmovie.pl, pos2con.pl, and con2xyz.pl in each image directory, or is it sufficient to keep them all in the parent directory where all the image directories (00, 01, ..., N) are located?

I have already placed them in the parent directory, but I want to confirm if this is the correct setup to ensure the scripts can properly call each other and generate the movie files without any issues.

Sorry, I’m not much of a programmer, so I may not fully understand how the scripts work behind the scenes. I appreciate your patience and help! 😊

Thanks again!

Ah, what I mean is just download all the scripts. They will be in a directory. Then, if you add that directory to your path, they will just work no matter where you are using them.

Oh, I see what you mean! I should have realized that.
Thank you so much, sir, for your patience and help! :)