UT theoretical chemistry code forum

[quote="andri"]It looks like a saddle point to me, i.e.:

1) Force is low (and getting smaller)
2) Torque is vanishing.
3) Curvature is negative.

So, smells like a saddle point![/quote]

Thank you, andri!

I think saddle point is the highest energy points in the MEP, though here it can be confirmed ...

Dear all.
Now I'm doing a sample dimer run. Yes, the result said the saddle point has been found. But the DIMCAR like this:
Step Force Torque Energy Curvature Angle
1 2.73385 6.42083 -24.46458 0.51900 14.85002
1 2.73385 1.65521 -24.46458 -1.33347 13.88979
1 2.73385 1.16259 -24.46458 -1.77245 7 ...

Dear graeme

I have another question about diffusion pathway!
I want to plot the pathway along which dimers search saddle points! And I notice that the DIMCAR contains the step, energy and force. In my caculation step is 6. The file DIMCAR is:
Step Force Torque Energy Curvature Angle
1 0.20555 0 ...

[quote="graeme"]I've changed dimplot.pl so it works with the data in the DIMCAR file. Currently, it just plots the force and energy along the run.[/quote]

Thank you!

Dear all!

I would like to ask some questions about the dimer scripts.
1、I run a dimer job with the sample from henkelman websit! When the job has been done, I check the files,there are: INCAR, POSCAR, KPOINTS, POTCAR, MODECAR,NEWMODCAR,CENTCAR,DIMCAR,OUTCAR...! But I can't find the files out.dat ...

Hallo, sir!
I'd like to do a NEB computation! I install the NEB and Dimer code with the website http: //theory.cm.utexas.edu/vtsttools/downloads/.
And I use the example of "http://theory.cm.utexas.edu/vtsttools/dimer/" for a test!
Yes,I'ts running!But there are no DIMCAR in output data!
The ...