UT theoretical chemistry code forum

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.

Awesome, great to hear!

Ok, two more basic tests: make sure to do a "make clean" and be sure that the date of the binary is current. With no make clean, it could be doing nothing in the make processes, or if there was a problem with the build, there may be an old binary there which you are running.