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 ...

Thanks a lot for your help
I would like to have one precision
What should be the expected difference between the Bader charges of two different oxidation state? Let us say for example that we want to distinguish Ni(II) and Ni(III). What should be the difference between their Bader charges (~0.3 ...

Hello

I am currently working on a research project aiming at determining oxidation state of metallic atoms in a metal oxide material.

To reach this goal, I performed a Bader analysis on my system as described in the website http://theory.cm.utexas.edu/henkelman/code/bader/

However I observed that ...