UT theoretical chemistry code forum

Thank you for your quick answer and for the suggestion!

Dear all, I have been using the NEB method for a while now, and I am wondering what are the pro's and con's to run NEB calculations between images of previous runs (provided these images are converged). My question arise from the need of a more fine sampling of the reaction path only around a certai...

Thank you, I didn't understood those value as such. Using which value should I multiply it to get the actual forces coming from the springs ?

I'm very thankful for your support.

There is still something I don't understand wrt to what is written below NEB: Tangent in the OUTCAR file. Take image 5 for instance. The 10 lines following "NEB: Tangent" for the latest iteration of image 5 are : 0.0048 -0.0043 0.0067 0.0037 -0.0071 0.0083 0.0022 0.0022 0.0015 0.0029 -0.00...

There might be a confusion on my part ... Does the values below "NEB: Tangent" in OUTCAR gives the forces of the spring or only their direction for each atom ?

Indeed, I forgot to relax that particular endpoint (I'm well aware of that, it is a mistake on my part). However, the issue which I believe is now solved is more relevant to the units (eV/Angst or eV/Bohr) of the force coming from the pseudo-string in the OUTCAR. The so-called TOTAL-FORCE does not i...

Dear Pr., Thank for your quick reply. If I look at the individual forces acting on atoms, yes, it looks like the calculation converged when forces were still way above the criterion. (However the RMS tag seems to confirm that it had converged). EDIT: I wonder if the forces in below the "NEB: Ta...

Dear all, For some reason, I wanted to have a look at the convergence of a cNEB calculation I already ran. EDIFFG was set to -1e-2 eV/A and once I "grep" the string "RMS" in OUTCAR, I found values that are below this criterion for all images. However, I wish I could look at indiv...