UT theoretical chemistry code forum

I'm happy to talk with anyone to get the vtstcode in vasp working. It's hard for me to debug problems that are related to a system that I don't have access to, in contrast to problems related just to input and output files. It was easier on older systems, but now with many possible combinations of m...

I would suggesting starting simple and getting things working before extras (such as using a ML optimizer). I simplified your files in the attached, and it started fine.

There are a few things that seem wrong. First, you need to build vasp with the vtstcode guided by https://theory.cm.utexas.edu/vtsttools/installation.html ; or get help from a student in my group. The .objects file is in the vasp.6.4.0/src directory, but again, if you are new to this process, you ca...

It seems like this might be due to the ordering of the atoms. With the NEB (or GSSNEB) method, you nessecarily have to have a sensible correspondence between ordering of atoms in the initial and final states. I feel like I might be missing the point of the question, but from what I can see, it's up ...

good; I was going to suggest things like clearing your history and refreshing, ... but I assumed that it would sort itself out

try downloading our scripts from https://theory.cm.utexas.edu/vtsttools/download.html ; UT has recently restricted http access vs https, but you should be able to download our scripts from that link.

if you can make the two charge density funds, I can take a look at the problem.

Note: actually include the AECCAR0 and AECCAR2 files.

Temperatures and kinetic energy values are going to be controlled by a thermostat and so both values should fluctuate by Sqrt(N).

either is fine

just get this to converge before you try anything more fancy. And check that you have the same settings in your NEB as compared to the endpoints - I see a disconcerting shift in the entire top layer between the neb images and the final structure.

It's converging - you just have a small timestep of 0.03. You can up to a value of 0.1 and continue the calculation.

I don't see any OUTCARs - I need them to see what is going on.

ok, great

this line does not look good, in objects:

opt. o

If you are stuck, you can send me a tar.gz file of the code (with your changes, so just zipped up as it is) and I can try to reproduce the error.