Search found 2255 matches

by graeme
Thu Mar 23, 2023 9:57 pm
Forum: VTSTTools
Topic: dist.pl script shows different distance values
Replies: 7
Views: 3078

Re: dist.pl script shows different distance values

it should work with updates in these two files. (just remove the .txt and put the files in your vtstscripts dir)
by graeme
Thu Mar 23, 2023 1:20 pm
Forum: VTSTTools
Topic: energy of images
Replies: 15
Views: 7181

Re: energy of images

Take image 01 and 05 and rerelax them with ISYM=0 to make sure that you have the lowest energy endstates.
by graeme
Thu Mar 23, 2023 9:29 am
Forum: VTSTTools
Topic: energy of images
Replies: 15
Views: 7181

Re: energy of images

Try turning symmetry off for your endpoints. (ISYM=0)
by graeme
Thu Mar 23, 2023 4:47 am
Forum: VTSTTools
Topic: energy of images
Replies: 15
Views: 7181

Re: energy of images

No, the drop in energy between the band images and the endpoints (likely) indicates that you have different settings in the two calculations. If you post the full calculations of both the endpoints and the NEB, I can take a look and see what's going on.
by graeme
Thu Mar 16, 2023 6:58 pm
Forum: VTSTTools
Topic: dist.pl script shows different distance values
Replies: 7
Views: 3078

Re: dist.pl script shows different distance values

Vesta is correct; I will fix our script and report back when it is done.
by graeme
Thu Mar 16, 2023 5:27 pm
Forum: VTSTTools
Topic: dist.pl script shows different distance values
Replies: 7
Views: 3078

Re: dist.pl script shows different distance values

If you can post the files and tell me which atoms you are looking at, I should be able to debug the problem.
by graeme
Wed Mar 08, 2023 12:45 pm
Forum: VTSTTools
Topic: energy of images
Replies: 15
Views: 7181

Re: energy of images

I can't really make much sense of this from the three files. I can see that the forces are dropping nicely, which is good. And if this is a climbing image NEB calculation, you can certainly have the energy of an image increase as it climbs up towards the saddle. I don't see anything wrong, but like ...
by graeme
Tue Mar 07, 2023 3:06 pm
Forum: VTSTTools
Topic: High Migration Energy Barrier
Replies: 6
Views: 3818

Re: High Migration Energy Barrier

Well, it's not really the barrier; your final state is 3 eV above your initial state. It's also not clear to me that your final state is fully relaxed, but again, if you have a final state that is 3 eV above your initial state, the barrier will be at least that high.
by graeme
Fri Mar 03, 2023 10:03 pm
Forum: VTSTTools
Topic: How to increase resolution of images in NEB method?
Replies: 2
Views: 2292

Re: How to increase resolution of images in NEB method?

You can certainly add more images by interpolation. It is best if you can try to keep equal spacing, so for example, going from a 4 image to a 9 image calculation. You can always keep the climbing image on.
by graeme
Thu Mar 02, 2023 3:56 pm
Forum: VTSTTools
Topic: NEB apparently hangs
Replies: 5
Views: 3058

Re: NEB apparently hangs

In vasp the communication between NEB images is by MPI, and so you are stuck with at least as many MPI ranks as images. It is, however, possible to run the NEB through ASE (and with our TSASE extension for the SSNEB) with vasp as a calculator. For that, ASE will just run each image one after the oth...
by graeme
Wed Mar 01, 2023 7:23 pm
Forum: VTSTTools
Topic: NEB apparently hangs
Replies: 5
Views: 3058

Re: NEB apparently hangs

I have a long answer that doesn't really answer your question. First, there is no need to rotate the cell as that will be done internally. Unfortunately, it is hard to debug the hanging problem. I don't see it on our machines. My one thought is an MPI wait timeout, but that's just a guess. I do have...
by graeme
Tue Feb 28, 2023 9:09 pm
Forum: VTSTTools
Topic: vtstscripts.tgz
Replies: 1
Views: 1901

Re: vtstscripts.tgz

I can't tell if this is spam; you can download the scripts from: http://theory.cm.utexas.edu/vtsttools/scripts.html
by graeme
Mon Feb 20, 2023 6:01 pm
Forum: Bader
Topic: Error message "some volume not assigned"
Replies: 5
Views: 16994

Re: Error message "some volume not assigned"

If you can make a problematic AECCAR0 and AECCAR2 and the CHGCAR available, I can take a look at it.
by graeme
Sun Feb 19, 2023 10:46 pm
Forum: VTSTTools
Topic: High Migration Energy Barrier
Replies: 6
Views: 3818

Re: High Migration Energy Barrier

My biggest concern is that you have relaxed the endpoints with ISIF=3 and the band with ISIF=2; the band has different lattice constants from the endpoints. Make sure you use the same settings and ideally the same code (they are with different versions of vasp) for the end point relaxation and the N...
by graeme
Tue Feb 14, 2023 2:29 am
Forum: VTSTTools
Topic: High Migration Energy Barrier
Replies: 6
Views: 3818

Re: High Migration Energy Barrier

I can not see the final geometries in your calculation, but I can see from your plot that this calculation is not converged and basically the calculation has gone bad. Try an initial run with TIMESTEP=0.01 until the forces drop below 1 eV/Ang. Check that things are reasonable and then continue with ...