UT theoretical chemistry code forum

Thanks for the reply. That's pretty much what I had figured but wanted to double-check.

I know that you can calculate Voronoi charges via `-c voronoi` in the `bader` executable. However, I want to ask -- what precisely are these Voronoi charges? Are they Voronoi deformation density (VDD) charges, as discussed here (https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.10351), or are they ...

Are there any plans to enable individual NUPDOWN keywords (and/or MAGMOM flags) for each image in an NEB run? Right now, the best I can do is copy a WAVECAR in each folder from a separate static run and hope that the spin state remains the same. If there's an easier way to approach this, please let ...

Omran,

The "negative" barrier is likely because what you have shown is not an elementary step. As Prof. Henkelman pointed out, your initial and final states do not involve H-abstraction at the same proposed active site. What I imagine happened is that the transition state you found is best ...

Thanks for the helpful reply. When I noticed the curvature was pretty much 0, it was clear something was definitely off, and it makes sense that the translating atoms would only occur in these cases. Fortunately, when you set things up the right way, things tend to behave as you'd expect...

Occasionally when using the dimer method, all the atoms in the unit cell tend to drift in a certain direction despite the MODECAR only have one non-zero (x,y,z) entry. I don't think this impacts the rate of TS convergence since all the atoms seem to be translated by the same amount, but it's a bit ...

Thanks for the reply. To prevent any unexpected errors, I think I'll just rerun the converged dimers using the updated VTST then. It shouldn't require many steps.

If I wish to use `dimmins.pl` on dimer calculations that have finished on the prior version of VTST, is there any way to do this accurately without rerunning the converged dimer on the newest version of VTST? I'm not sure exactly what the issues were with the MODECAR. Also, I believe the ...

To anyone that may run into a similar issue, the issue was resolved when switching ALGO keywords. This is bizarre because the job runs fine with ALGO = 'All' with VASP 5.4.1 but switching to the VTST-enabled build resulted in EDWAV errors unless I switched ALGO. As previously noted, VTST should not ...

Fantastic, thank you for getting to that so promptly! Looking forward to the update, as I have a lot of dimer calculations in my near future!

Thanks for the workaround idea! I do use ASE, so this will likely be quite useful!

Time flies! If any additional information would be helpful, let me know. I've attached the two DIMCARs, but it's just reiterating the prior post.

Has this issue been resolved? I am finding identical behavior when I restart the dimer method using the `vfin.pl` script and VTST 3.1 (with VASP 5.4.1). The force continues off where the first job finished, but the torque/curvature/angle are all very high in the first iteration (with torque ...

You could use the Atomic Simulation Environment to set constraints using the `FixAtoms` class. It's pretty user-friendly (see here: https://wiki.fysik.dtu.dk/ase/ase/constraints.html)

Thanks for the reply. That's what I figured as well but wanted to confirm. I'll continue trying to isolate the issue.