UT theoretical chemistry code forum

The SS-NEB has been updated to include external pressure set by the PSTRESS tag. A word of caution here is because of the way the VASP's optimizers are bypassed (IBRION=3, POTIM=0.0) VASP determines convergence based only on force components so it is important to check convergence of the stress ...

PSTRESS is added to the stress tensor after VASP calls the solid-state NEB. Thus it is not accounted for in the projections or the optimizers which work with the NEB. I am working on including this and will post again once it is solved.

In the nebefs.pl script the last column is the energy relative to the first image this will get written to nebefs.dat when running nebresults.pl
... print " Image Force Stress Volume Magnet Rel Energy \n";

In the nebss.dat file the information printed is a normalized version of the path ...

the scalapack function is dlasrt2 in david_inner.F and can be switch with the lapack version dlasrt

I would be very surprised if your step size was hitting the MAXMOVE parameter. In the Austin version of quick-min the TIMESTEP is the correct flag to change. Making this smaller will keep your images from building up velocity as quickly and they will have a smoother interaction with the potential.

jmol will also do this frame by frame

you should consider using vmd

It should be able to handle this case:
You should set:
ICHAIN=0
IMAGES =?
LNEBCELL=.TRUE.
IOPT = 3
http://theory.cm.utexas.edu/vtsttools/neb/

The script right now only converts cif files that are in p1 symmetry. If you send me your cif file I will attempt to see what is going on. The most current version can be checked out in svn. http://theory.cm.utexas.edu/henkelman/code/

Nice catch. There was a bug causing the script to skip numbers that ended in a period. The bug has been fixed. And the file has been updated in CVS.

can you zip the file so it will transfer faster? We have been getting some time out errors

We typically decide that the energy is converged on a force criteria because the NEB is really defined for via forces. And in this example your forces are still fairly high
I would typically run my INCAR something like this

IMAGES=4
ICHAIN=0
LCLIMB=.TRUE. # you are going to want this turned on to ...

not that I am know of but what I do is convert one geometry and then use that geometry to make all my other states.

1. If you start a normal relaxation at each of the images of an neb the result will be that all your images will minimize to either the initial state or the final state. Thus you can not calculate the TS this way.

2. In my experience 16 images far exceeds the number of images needed for a typical ...

The nebmake.pl script linearly interpolates the images between the initial and finial POSCAR. Typically something unexpected like the cluster of atoms jetting up vertically from the surface, is do to the atoms not being in the same order for the two original POSCAR files.

1) unrealistic ...