Search found 2252 matches
- Mon Oct 16, 2023 2:34 pm
- Forum: VTSTTools
- Topic: Errors compiling VTST tools 6.3 into Vasp 6.4.2
- Replies: 3
- Views: 3936
Re: Errors compiling VTST tools 6.3 into Vasp 6.4.2
Use the 6.4 version of the vtstcode for vasp.6.4.2.
- Thu Oct 12, 2023 7:58 pm
- Forum: VTSTTools
- Topic: Check the Correctness of NEB Calculations
- Replies: 2
- Views: 3357
Re: Check the Correctness of NEB Calculations
Relax image 05 (next to the final stat) and you should get a lower energy final state. Make sure that you don't have a constraint, such as ISYM, on in your final state calculation.
- Mon Oct 09, 2023 11:06 pm
- Forum: VTSTTools
- Topic: NEB/ neb.dat (wrong energies) + INTERNAL ERROR
- Replies: 8
- Views: 8709
Re: NEB/ neb.dat (wrong energies)
yup, that sounds right - good catch.
- Mon Oct 09, 2023 5:09 pm
- Forum: VTSTTools
- Topic: non-linear interpolation
- Replies: 3
- Views: 4055
Re: non-linear interpolation
it is the vtstscripts : https://theory.cm.utexas.edu/vtsttools/scripts.html (download the entire collection)
- Mon Oct 09, 2023 5:08 pm
- Forum: VTSTTools
- Topic: NEB/ neb.dat (wrong energies) + INTERNAL ERROR
- Replies: 8
- Views: 8709
Re: NEB/ neb.dat (wrong energies)
ok, then something else is wrong - if you post the calculation, I will take a look
- Mon Oct 09, 2023 3:04 pm
- Forum: VTSTTools
- Topic: NEB/ neb.dat (wrong energies) + INTERNAL ERROR
- Replies: 8
- Views: 8709
Re: NEB/ neb.dat (wrong energies)
If you put the OUTCAR from the calculation of the first minimum in the 00 directory, things should look better.
- Mon Oct 09, 2023 3:03 pm
- Forum: VTSTTools
- Topic: Negative energy. barrier
- Replies: 3
- Views: 3593
Re: Negative energy. barrier
This is usually due to having different computational settings for the endpoints as compared to the neb images.
- Mon Oct 09, 2023 3:01 pm
- Forum: VTSTTools
- Topic: non-linear interpolation
- Replies: 3
- Views: 4055
Re: non-linear interpolation
Try using the IDPP method, which is on by default if you use the nebmake.py script.
- Tue Oct 03, 2023 11:42 pm
- Forum: VTSTTools
- Topic: Combining two neb paths into one
- Replies: 1
- Views: 3366
Re: Combining two neb paths into one
You can certainly have two steps in a single path. I typically discourage that for two reasons. First, if you have an intermediate minimum, you probably want to find that by minimization. Then, if you know the intermediate minimum, you can run the two NEB calculations at the same time and so there c...
- Fri Sep 22, 2023 3:39 pm
- Forum: VTSTTools
- Topic: NEB calculation between previously converged images.
- Replies: 2
- Views: 3364
Re: NEB calculation between previously converged images.
Hi Emerick, I think the method is fine, but if your goal is to find the minimum energy pathway after you have a saddle (which it seems that you do) then there could be an easier way. What could be more efficient is to run 4 minimization calculations: 1. from your initial state to the minimum at 0.4 ...
Re: spline
I have to guess a little without seeing all the files, but I'm almost sure that I know what this issue is related to. The spline interpolation uses the force and energy for every pair of adjacent images along the path, as well as the distance between them. If there is a displacement along any soft m...
- Wed Sep 06, 2023 2:07 pm
- Forum: Bader
- Topic: Bader volumes too large?
- Replies: 1
- Views: 3211
Re: Bader volumes too large?
For cube files, the atomic volumes are in bohr^3.
- Tue Aug 29, 2023 4:36 pm
- Forum: VTSTTools
- Topic: NEB convergence problem
- Replies: 3
- Views: 4323
Re: NEB convergence problem
It looks fine to me. The max force is down to 0.02 eV/Ang and the barrier is dropping slowly but steadily. Just continue the run. There will be faster optimizers, but start by getting it to converge with your current settings and then you can try second order optimizers if you want to increase effic...
- Thu Aug 24, 2023 5:19 pm
- Forum: VTSTTools
- Topic: What vtstcode whould work with vasp6.2.1?
- Replies: 5
- Views: 4366
Re: What vtstcode whould work with vasp6.2.1?
Ok, great, and thanks for the feedback; I've added vtst-182 to a vtstcode6.2 directory.
- Thu Aug 24, 2023 4:19 pm
- Forum: Bader
- Topic: Bader charge analysis of adsorption on surface
- Replies: 1
- Views: 3300
Re: Bader charge analysis of adsorption on surface
that seems good to me