UT theoretical chemistry code forum

You can use ASE to generate the band with IDPP and then use either vasp or ase with a vasp potential to relax the band.

That is correct. My understanding is that the IDPP method has been incorporated into ASE. Look for the idpp_interpolate method.

My guess is that this is a memory issue or a system limitation, such as file size or memory allocation. It seems to work fine on my laptop. Try this on some linux machine with a reasonable amount of memory. You can also check my theory to see if it works fine on a smaller file, which you can generat...

I don't see the CHGCAR or AECCAR0/2 files attached.

I would need to see the calculation to understand the problem.

It could well be that there is no barrier for CO adsorption.

And clearly, we need a print statement to indicate this problem!

yes

It doesn't look like a spin polarized charge density; there is only one data set in the CHGCAR file corresponding to the total charge.

I don't see any problem. Here is the output of my calculations and the ACF.dat file, following that. graeme@fri:~/tmp> bader CHGCAR -ref CHGCAR_sum GRID BASED BADER ANALYSIS (Version 1.03 11/13/17) OPEN ... CHGCAR VASP5-STYLE INPUT FILE DENSITY-GRID: 96 x 72 x 288 CLOSE ... CHGCAR RUN TIME: 1.67 SEC...

Start by relaxing both the initial and final states with the same cell shape.

It is possible to do NEB calculation in which the cell changes shape (the solid-state NEB), but it is more difficult to understand the energy barriers. As a beginner, start simple.

also the AECCAR0 and AECCAR2 please

and these are relatively small files - there should not be any problems with memory.

try:

export PATH = me/vasp/vtstscripts:$PATH

If you need more help with these kinds of issues, see if there is someone in your lab who has some basic linux experience.

Maybe; if you post the files, I can check.

Download the script into a directory and put the directory in your path. Then you can run the script from anywhere.