Search found 2255 matches
- Tue Oct 17, 2023 4:02 pm
- Forum: VTSTTools
- Topic: NEB JOB failing for MXene gas conversion pathway
- Replies: 3
- Views: 15639
Re: NEB JOB failing for MXene gas conversion pathway
There should at least be a stdout and/or stderr, which could be written to a file. That is where to look for an error message.
- Tue Oct 17, 2023 4:00 pm
- Forum: Bader
- Topic: Total number of electrons different in Bader and in DFT
- Replies: 3
- Views: 17368
Re: Total number of electrons different in Bader and in DFT
If this is the total charge density, there can be errors with respect to integration around cusps at the nuclei. With plane wave calculations, the valence charge will add up properly. I can tell you that the Bader code simply adds the numbers in the charge density file and multiplies by the volume t...
- Mon Oct 16, 2023 6:41 pm
- Forum: VTSTTools
- Topic: NEB JOB failing for MXene gas conversion pathway
- Replies: 3
- Views: 15639
Re: NEB JOB failing for MXene gas conversion pathway
If you can post the entire calculation (.tar.gz without CHG* WAV*), I can take a look at it.
- Mon Oct 16, 2023 2:34 pm
- Forum: VTSTTools
- Topic: Errors compiling VTST tools 6.3 into Vasp 6.4.2
- Replies: 3
- Views: 13556
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: 12867
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: 19811
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: 13673
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: 19811
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: 19811
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: 13260
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: 13673
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: 12680
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: 12748
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: 12598
Re: Bader volumes too large?
For cube files, the atomic volumes are in bohr^3.