UT theoretical chemistry code forum

If you send us a .tar.gz file of the NEB directory, we'll see what's going wrong.

Version 4.6.31 or later is needed to write the core charges. In some cases, the core charge is essential for the accurate calculation of Bader charges.

Yes, that is what I'm suggesting.

Also, make sure that your NEB calculation has the same parameters as the endpoint minimizations.

Try minimizing the lower energy intermediate structure. It is possible that there is an intermediate minimum between your initial and final states.

you have images set to 4 in the incar

Look in the top of the OUTCAR file for the lines like: running on 8 nodes each image running on 1 nodes distr: one band on 1 nodes, 1 groups The only tag in the INCAR that should matter here is the IMAGES tag Also, just to be sure, you are running this in a directory where the 00-06 are subdirectori...

Make sure that you are using an MPI version of vasp and have asked for a multiple of 5 processors for your mpi calculation.

v0.25d 03/19/09

- added the possibility of specifying ranges of volumes for printing (thanks to Matthew Dyer)
- added a flag to print the sum of Bader volumes

You are, of course, free to cite which ever references that you think are more relevant. There is no requirement. The most important are listed at the bottom of this page: http://theory.cm.utexas.edu/henkelman/research/saddle/ I'll highlight 4, but don't feel like you have to cite them all: 1. The o...

Try the serial calculation as well. The AECCAR2 density is not the same as the CHGCAR but I don't know how different they are and if the CHGCAR can be used in place of the AECCAR2 for the summation to get the total charge density. Also, try a smaller calculation. If the program is crashing during th...

Try a serial run first. These multiple statements to the OUTCAR looks fishy. Also, it looks like you are using a slightly newer version of vasp than we are; we'll test to make sure that things have not changed in the core charge writing. But the parallel calculation is a much more likely explanation...

Are you using PAW potentials?

If you are using vasp, did you follow these instructions: http://theory.cm.utexas.edu/bader/vasp.php

This is a good suggestion and I see the potential value in it. It would be a good option to include as a flag and see how it works. The only potential drawback would be if it slows down convergence of the climbing image at all. Finding saddle points is a lot harder than finding minima. Once you have...

Did you add the core charge using the method explained here:
http://theory.cm.utexas.edu/bader/vasp.php