Search found 2255 matches

by graeme
Tue Oct 17, 2023 4:02 pm
Forum: VTSTTools
Topic: NEB JOB failing for MXene gas conversion pathway
Replies: 3
Views: 6010

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.
by graeme
Tue Oct 17, 2023 4:00 pm
Forum: Bader
Topic: Total number of electrons different in Bader and in DFT
Replies: 3
Views: 7409

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...
by graeme
Mon Oct 16, 2023 6:41 pm
Forum: VTSTTools
Topic: NEB JOB failing for MXene gas conversion pathway
Replies: 3
Views: 6010

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.
by graeme
Mon Oct 16, 2023 2:34 pm
Forum: VTSTTools
Topic: Errors compiling VTST tools 6.3 into Vasp 6.4.2
Replies: 3
Views: 3959

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.
by graeme
Thu Oct 12, 2023 7:58 pm
Forum: VTSTTools
Topic: Check the Correctness of NEB Calculations
Replies: 2
Views: 3377

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.
by graeme
Mon Oct 09, 2023 11:06 pm
Forum: VTSTTools
Topic: NEB/ neb.dat (wrong energies) + INTERNAL ERROR
Replies: 8
Views: 8729

Re: NEB/ neb.dat (wrong energies)

yup, that sounds right - good catch.
by graeme
Mon Oct 09, 2023 5:09 pm
Forum: VTSTTools
Topic: non-linear interpolation
Replies: 3
Views: 4069

Re: non-linear interpolation

it is the vtstscripts : https://theory.cm.utexas.edu/vtsttools/scripts.html (download the entire collection)
by graeme
Mon Oct 09, 2023 5:08 pm
Forum: VTSTTools
Topic: NEB/ neb.dat (wrong energies) + INTERNAL ERROR
Replies: 8
Views: 8729

Re: NEB/ neb.dat (wrong energies)

ok, then something else is wrong - if you post the calculation, I will take a look
by graeme
Mon Oct 09, 2023 3:04 pm
Forum: VTSTTools
Topic: NEB/ neb.dat (wrong energies) + INTERNAL ERROR
Replies: 8
Views: 8729

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.
by graeme
Mon Oct 09, 2023 3:03 pm
Forum: VTSTTools
Topic: Negative energy. barrier
Replies: 3
Views: 3606

Re: Negative energy. barrier

This is usually due to having different computational settings for the endpoints as compared to the neb images.
by graeme
Mon Oct 09, 2023 3:01 pm
Forum: VTSTTools
Topic: non-linear interpolation
Replies: 3
Views: 4069

Re: non-linear interpolation

Try using the IDPP method, which is on by default if you use the nebmake.py script.
by graeme
Tue Oct 03, 2023 11:42 pm
Forum: VTSTTools
Topic: Combining two neb paths into one
Replies: 1
Views: 3378

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...
by graeme
Fri Sep 22, 2023 3:39 pm
Forum: VTSTTools
Topic: NEB calculation between previously converged images.
Replies: 2
Views: 3381

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 ...
by graeme
Mon Sep 11, 2023 1:02 pm
Forum: VTSTTools
Topic: spline
Replies: 1
Views: 3235

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...
by graeme
Wed Sep 06, 2023 2:07 pm
Forum: Bader
Topic: Bader volumes too large?
Replies: 1
Views: 3229

Re: Bader volumes too large?

For cube files, the atomic volumes are in bohr^3.