Quoting Vic Bermudez :
> The potential energy
> surface I'm faced with can't really be modeled as a simple IS --> TS
> --> FS progression. I
> don't think that it would be acceptable to force it to fit such a
> simple scheme, even if that were possible.
Nothing is forcing you to adopt a too si
Hi Tone,
Thanks for your very helpful comments. I think that there may be a
fundamental problem
with what I'm trying to do. What I'm looking at is a "simple" surface reaction
where an HF
molecule reacts with an Si-OH on the surface of hexagonal SiC to form an Si-F
site and
release H2O.
On Sun, 2011-11-06 at 18:33 -0500, Vic Bermudez wrote:
> Greetings All,
>
> I'm struggling with a NEB calculation, and I wonder if someone can
> advise
> me. I first converged the path using NEB without CI. This took many
> iterations (810 to be exact), but it got there in the end. I then r
Greetings All,
I'm struggling with a NEB calculation, and I wonder if someone can
advise
me. I first converged the path using NEB without CI. This took many
iterations (810 to be exact), but it got there in the end. I then restarted
with the optimized path and CI set to 'auto'. As you can
Dear Paul,
> One of my neb calculations failed with the warning message in the out
> file,
> saying:
> "WARNING: scf convergence NOT achieved on image 5
> cleaning-up extrapolation files"
I do not know if you have fixed your problem in NEB calculation below,
but in my experience, that problem re
Dear paul,
Is your system metallic or nonmetallic? I think your convergence problem is
same as the the one of ordinary electronic structrue calculations.
please check the PW.out in ./tmp folder to see more detail of your scf
calculations for that image. you may change some parameters like k-point
Hi,
One of my neb calculations failed with the warning message in the out file,
saying:
"WARNING: scf convergence NOT achieved on image 5
cleaning-up extrapolation files"
I assume that I shall delete some files from the outdir folder where all
intermediate files are stored. But what files I shall
