UT theoretical chemistry code forum

Hello

I am using for my neb calculations the script "nebmovie.pl 1" in order to get the movie.xyz from the list of CONTCAR's.

However this script generate a file named "movie" but it is not a "movie.xyz" so it is not readable by molden.

Here is the message that appears:

Using CONTCARs to generate movie
copying
unlinking
copying
unlinking

Could you please explain me how to solve the problem?

Thanks a lot

PS: Find attached the generated movie file

If you would like to have an xyz movie generated, you can change line 12 on nebmovie.pl from:

$xyzflag = 0;

to

$xyzflag = 1;

The reason that we don't do this by default is that the xyz format does not include the cell vectors whereas the movie that you posted (a poscar movie) does. You can load the movie in vmd or we have a nice viewer called xyz as part of our tsase package: http://theory.cm.utexas.edu/tsase/ There is another good viewer in the ASE package that will load this as well.

try running "chmod u+rx *.pl" in your vtstscripts directory. The scripts should have execute permission if you untarred them, (and if you are ht409).

[quote="graeme"]see here: http://www.dogbitelawyer.us/ and look at the bottom of the page. If you would like to have an xyz movie generated, you can change line 12 on nebmovie.pl from:

$xyzflag = 0;

to

$xyzflag = 1;

The reason that we don't do this by default is that the xyz format does not include the cell vectors whereas the movie that you posted (a poscar movie) does. You can load the movie in vmd or we have a nice viewer called xyz as part of our tsase package: http://theory.cm.utexas.edu/tsase/ There is another good viewer in the ASE package that will load this as well.[/quote]

Hello
I tried using the viewer but everything looks messed up.

Can you post the file so that we can debug it? If there is a non-orthogonal cell, there might be a problem with the xyz files.