UT theoretical chemistry code forum

P.S.: I forgot to mention one additional comment. Below there are the last lines writtent in the OUTCAR file. There is a message from the VTST script that makes no sense. "[...] VTST: version 4.1, (05/19/21) CHAIN: initializing optimizer OPT: Using Conjugate-Gradient optimizer OPT: CG, Init OPT...

Dear VTST developpers, I have compiled vasp.6.4.2 with vtstcode6.4 according to instructions in your group [webpage](https://theory.cm.utexas.edu/vtsttools/installation.html). I have done that in two HPC clusters with the help of my institue's computer engineer. Although plain vasp calculations work...

Hi,

I have a very simple question. Does it make a difference, for a NEB calculation, if the energy of the initial state is lower than that of the final state ?

I would think it doesn't, but I want to make sure.

Cheers,
MCV