UT theoretical chemistry code forum

Dear Graeme, Thank you very much for your reply. In my example, I indeed use the CI-NEB method, and the TS is fully converged (forces are below 0.01 eV/A). To get the "true" energy value of the TS, I don't use the energy of my first end-point, which is not a true minimum, but I compute the...

Hello, I'm now trying to run 16 images on 4 cpus. This is working fine, since the altix is a very good computer for VASP, even if there are 4 images per cpu. However, there is something strange in my results, which I can't solve. I'm computing the NEB for a molecule dissociation above a surface, and...

Dear Graeme, Thank you very much for your answer, this was the trick. I now use mpirun -np 8, and it's working fine. However, what would be the best value for NPAR? On this SGI Altix computer, when I use 4 cpus to run a regular VASP job, I usually get a 25% speedup if I set NPAR, LPLANE, and NSIM to...

Hi, I'm trying to run 8 images on 4 cpus, but this doesn't seem to work (only the first 4 images are taken into account). I was hoping after the first ionic step that vasp would compute the 4 other images, and then apply the NEB code, but it's not the case. I tried to set images=8 with npar=1,4, or ...

Hi, First, thank you very much for the VTST code, this is really an interesting tool. However, I have 3 questions about the NEB method. 1) Can I compute more than one image on one CPU? For example, I only have 4 cpus, but I would like to compute 8 images. 2) Is it safe to only use one (climbing) ima...