Search found 2258 matches
- Sun Oct 22, 2023 1:55 pm
- Forum: VTSTTools
- Topic: NEB/ neb.dat (wrong energies) + INTERNAL ERROR
- Replies: 8
- Views: 21719
Re: NEB/ neb.dat (wrong energies)
I don't know this error, but I can see that it is inside the electronic structure optimization. Also, while it does report this as an error, it seems to have continued the calculation, so you might be ok. If it continues to cause trouble, I would suggest trying a different IALGO optimizer, and/or ch...
- Wed Oct 18, 2023 6:55 pm
- Forum: VTSTTools
- Topic: Reaction Coordinates mean what?
- Replies: 1
- Views: 15850
Re: Reaction Coordinates mean what?
take a look at these papers related to the NEB:
https://theory.cm.utexas.edu/henkelman/ ... 0_9901.pdf
https://theory.cm.utexas.edu/henkelman/ ... 0_9978.pdf
https://theory.cm.utexas.edu/henkelman/ ... 0_9901.pdf
https://theory.cm.utexas.edu/henkelman/ ... 0_9978.pdf
- Wed Oct 18, 2023 1:31 pm
- Forum: Bader
- Topic: Total number of electrons different in Bader and in DFT
- Replies: 3
- Views: 19291
Re: Total number of electrons different in Bader and in DFT
I'm assuming the charge density that you have is the total charge. See if you can get the valence charge as well. Then you can do the analysis on the total charge but integrate the valence. The valence charge should be smoother and will likely sum properly.
- Tue Oct 17, 2023 4:02 pm
- Forum: VTSTTools
- Topic: NEB JOB failing for MXene gas conversion pathway
- Replies: 3
- Views: 17421
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: 19291
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: 17421
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: 15340
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: 14629
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: 21719
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: 15316
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: 21719
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: 21719
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: 14979
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: 15316
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: 14390
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...