Search found 25 matches

by arosen
Sun May 16, 2021 8:31 pm
Forum: VTSTTools
Topic: Spin crossover with NEB
Replies: 0
Views: 3303

Spin crossover with NEB

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 ...
by arosen
Mon Oct 08, 2018 8:15 pm
Forum: VTSTTools
Topic: Transition state calculation for wealy bound molecules
Replies: 18
Views: 31794

Re: Transition state calculation for wealy bound molecules

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...
by arosen
Thu May 03, 2018 4:12 am
Forum: VTSTTools
Topic: All atoms drift during dimer calculation
Replies: 2
Views: 10164

Re: All atoms drift during dimer calculation

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...
by arosen
Mon Apr 30, 2018 2:56 pm
Forum: VTSTTools
Topic: All atoms drift during dimer calculation
Replies: 2
Views: 10164

All atoms drift during dimer calculation

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 p...
by arosen
Fri Feb 09, 2018 10:50 pm
Forum: VTSTTools
Topic: Dimer Method: High Torque When Restarting
Replies: 11
Views: 28427

Re: Dimer Method: High Torque When Restarting

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.
by arosen
Fri Feb 09, 2018 5:26 pm
Forum: VTSTTools
Topic: Dimer Method: High Torque When Restarting
Replies: 11
Views: 28427

Re: Dimer Method: High Torque When Restarting

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 documentati...
by arosen
Mon Feb 05, 2018 4:14 am
Forum: VTSTTools
Topic: EDWAV error only when using VTST (VASP 5.4.1)
Replies: 4
Views: 16804

Re: EDWAV error only when using VTST (VASP 5.4.1)

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 ...
by arosen
Sun Feb 04, 2018 3:48 am
Forum: VTSTTools
Topic: Dimer Method: High Torque When Restarting
Replies: 11
Views: 28427

Re: Dimer Method: High Torque When Restarting

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!
by arosen
Fri Feb 02, 2018 1:40 am
Forum: VTSTTools
Topic: Dimer Method: High Torque When Restarting
Replies: 11
Views: 28427

Re: Dimer Method: High Torque When Restarting

Thanks for the workaround idea! I do use ASE, so this will likely be quite useful!
by arosen
Tue Jan 30, 2018 7:27 pm
Forum: VTSTTools
Topic: Dimer Method: High Torque When Restarting
Replies: 11
Views: 28427

Re: Dimer Method: High Torque When Restarting

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.
by arosen
Tue Jan 30, 2018 4:47 pm
Forum: VTSTTools
Topic: Dimer Method: High Torque When Restarting
Replies: 11
Views: 28427

Re: Dimer Method: High Torque When Restarting

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, curvatu...
by arosen
Tue Jan 30, 2018 4:12 am
Forum: VTSTTools
Topic: fix atomic position
Replies: 3
Views: 12874

Re: fix atomic position

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)
by arosen
Mon Jan 22, 2018 4:56 pm
Forum: VTSTTools
Topic: EDWAV error only when using VTST (VASP 5.4.1)
Replies: 4
Views: 16804

Re: EDWAV error only when using VTST (VASP 5.4.1)

Thanks for the reply. That's what I figured as well but wanted to confirm. I'll continue trying to isolate the issue.
by arosen
Sun Jan 21, 2018 4:33 pm
Forum: VTSTTools
Topic: EDWAV error only when using VTST (VASP 5.4.1)
Replies: 4
Views: 16804

EDWAV error only when using VTST (VASP 5.4.1)

If I try to optimize a structure using a VASP 5.4.1 build without VTST, my job runs fine. However, if I instead try to run the optimization using a VTST-enabled VASP 5.4.1 build, I get "EDWAV: internal error, the gradient is not orthogonal" within the first few electronic steps (generally ...
by arosen
Wed Jan 10, 2018 5:34 pm
Forum: VTSTTools
Topic: Optimizers for volume relaxations
Replies: 2
Views: 10447

Re: Optimizers for volume relaxations

Thanks for the info. That's good to know!