NEB calculation, how to know when it is completed.

[sigi14]

Dear all,

For my system, I'm looking at 4 images. If I "tail" the OUTCARs of images 01-04, I get the following:

tail 01/OUTCAR "total drift: 0.003358 0.032209 -0.210779"
tail 02/OUTCAR "reached required accuracy - stopping structural energy minimisation"
tail 03/OUTCAR "total drift: -0.002784 -0.033972 -0.094130"
tail 04/OUTCAR "total drift: -0.003926 -0.008077 -0.075910"

As you can see, only one of the images "reached the required accuracy" and at that point the calculation stops. I tried the same calculation a couple of times, and it stops at the same point.

Even though all the above OUTCARs don't show the "reached required accuracy" label, the calculated energy barrier seems to agree with previously published data.

Since, I'm not very familiar with this type of VASP-calculations, I'd like to know how can one make sure that the NEB-calculation has finished properly?

Thanks,

[alex]

I think you should spend more time in examining your files ...

[sigi14]

Dear alex,

I understand your point.

But, I'd like to know (from experienced users) if the fact that having only one-image calculation that ends properly is enough to consider that the NEB-job went to completion; or if the issue of having only-one-completed-calculation is related to the compilation conditions of vasp's executable file. Also, I'm not sure if this issue is also caused by the lack of memory resources on individual CPUs.