UT theoretical chemistry code forum

Dear All

I have two questions:

1) Regarding nebbarrier.pl : When I am running nebbarrier.pl, it is looking for an OUTCAR file in 00 directory. As in NEB calculations, nothing is done on initial and final directory. So do I converge the initial structure separately and place the OUTCAR in 00 directory?

2) Can one look for a path where the starting and final structures are not relaxed statically ?


I will thankful for any suggestion on these questions!

Regards
Narasimham

The nebbarrier script needs to get the energies of the initial and final states. It does so from an OUTCAR file in the first (00) and last directories. Our intention is that you copy them from the calculations that were used to make those configurations.

But you do not have to use the neb in this way. The endpoints do not have to be relaxed (although this is a bit dangerous) and you don't have to use the nebbarrier script to plot the energy along the pathway. This is just how we typically run the NEB.