UT theoretical chemistry code forum

Hi,

the submit_job.sh should be something like this:

#!/bin/bash
sbatch -A your_account -J "$1" -D "$2" -o ll_out -t "01:00:00" path_to_eonclient/eonclient |awk '{print $4}'

make sure the script return the job_id. If not, you need to change $4 in awk to specify the column of sbatch output that ...

Hi Matthew,

So for as I know, the vtstcode functions normal with vasp5.4.1. If you see any abnormal behavior, please report it here.
The patch for main_mpi.F is only for vasp working with our eon code.
There is no test cases for the vtstcode right now, I think it is a good idea to include one ...

Hello Matthew,

please compile without step 3,4,5, the patches doesn't work for new vasp.
for step 6, add .o file in src/.objects

Zhiyao

Hello guys,

In a adaptive KMC step, a number of dimer searches are launched to find possible events.
But, I find that some dimer searches converge to improbable transition states with very high barriers (tens of eV).
Even worse is that these dimer searches often far from the initial state and also ...

Although the calculations are still running, I am now pretty sure that my previous NEB calculation only spotted a low barrier transition state corresponding to H diffusion and totally miss the hydrogenation barrier. Thanks for your help.

thanks a lot. I'll follow your suggestions and give you feedback.

Hi Graeme,

I often run into problems with converging a NEB run using aggressive optimizers like CG or GLBFGS. However, the same NEB calculations converge very well with quickmin as the optimizer, although it may take more than 200 steps to do that (very sluggish convergence when the forces on ...

I attached the whole folder. It is pretty big, I am too lazy to clean it up. sorry.

I am very sure that my system has no translation since the bottom two layers of the surface slab are fixed. I have also conducted similar calculations with slight different slab which will give higher barrier (~0.2eV) to the same reaction. In that case, the images locate very well on the ...

here is the neb.dat:

0 0.000000 0.000000 0.000285 0
1 0.475593 0.022042 -0.050330 1
2 0.951839 0.039069 0.019013 2
3 2.265268 -0.277310 2.775199 3
4 3.573114 -1.033588 0.270024 4
5 4.878093 -1.116706 0.001568 5

Hi Graeme,

Which one should I believe if the barrier calculated from the energy of a converged climbing image and the barrier from the interpolated MEP (generated by nebresults.pl) show disagreement between them?

I noticed that a lot of more scripts were added in version 0.91.
Is there an updated manual for the new scripts?

why only lbfgs optimizer has a tag LGLOBAL, is this tag able to incooperate with other optimizers that might improve the convergence?

Hi,all

is it required that the atoms in different NEB images should be in the same supercell? Or their positions may differ according to PBC?
Thank you.

Hi,

I am running a NEB run about O dimer disassociate on Pt(111) surface. the end points are well converged.
I use QM (MAXMOVE=0.2, TIMESTEP=0.1) for the first several tens of steps, the force dropped. Then I continued
also using QM with the same parameters, but this time the force gradually get ...