Search found 1986 matches

by graeme
Sun Jun 20, 2021 2:33 pm
Forum: VTSTTools
Topic: CINEB Diverges in specific images
Replies: 5
Views: 43

Re: CINEB Diverges in specific images

Since this path has an intermediate minimum, it is really 2 paths, so having 8 images is resolving each with only 3-4. You do not need to do NEB before CINEB. I expect that the fluctuations of O2 are related to the intermediate minimum. If you minimize that and resolve the two reactions separately, ...
by graeme
Sun Jun 20, 2021 3:06 am
Forum: VTSTTools
Topic: CINEB Diverges in specific images
Replies: 5
Views: 43

Re: CINEB Diverges in specific images

Look at my standard go-to calculation using IOP=3 TIMESTEP=0.1 with 8 images. It seems to be converging, although with an intermediate minimum.
by graeme
Sat Jun 19, 2021 7:50 pm
Forum: VTSTTools
Topic: Nudged Elastic Band Calc.
Replies: 1
Views: 31

Re: Nudged Elastic Band Calc.

So, I don't believe this has to do with the VTST code. I'm actually not sure what is making the job stop, but I don't see anything related to VTST. Can you run single image calculations with the same settings? Also check for other trivial problems such as reaching your disk quota or a short time req...
by graeme
Sat Jun 19, 2021 7:43 pm
Forum: VTSTTools
Topic: Benchmark test cases for DFT program or VASP?
Replies: 1
Views: 23

Re: Benchmark test cases for DFT program or VASP?

In the recent versions of vasp, you can find a testsuite provided.
by graeme
Mon Jun 07, 2021 4:43 pm
Forum: VTSTTools
Topic: What to run after diminit
Replies: 4
Views: 248

Re: What to run after diminit

Oh yes, I see, you want to set ICHAIN=2 following the instructions here:
http://theory.cm.utexas.edu/vtsttools/dimer.html
by graeme
Sun Jun 06, 2021 6:32 pm
Forum: VTSTTools
Topic: What to run after diminit
Replies: 4
Views: 248

Re: What to run after diminit

These scripts are set up to work with vasp, with our VTSTcode linked in.
by graeme
Sat Jun 05, 2021 5:18 am
Forum: VTSTTools
Topic: Problem compiling instanton.F
Replies: 3
Views: 247

Re: Problem compiling instanton.F

fantastic!
by graeme
Fri Jun 04, 2021 9:13 pm
Forum: VTSTTools
Topic: Single Image Dimer
Replies: 2
Views: 193

Re: Single Image Dimer

Hi Alec,
That script will generate a POSCAR configuration at the center of the dimer and then a direction along the dimer in the DISPLACECAR_sp file. So to say this a different way, the dimer will be centered at the POSCAR and aligned along the unit vector in DISPLACECAR_sp.
by graeme
Fri Jun 04, 2021 9:10 pm
Forum: VTSTTools
Topic: Problem compiling instanton.F
Replies: 3
Views: 247

Re: Problem compiling instanton.F

For version of vasp < 6, I have the vtstcode in subdirectories. In your case with vasp 5.4.4, use the files in the vtstcode5 subdirectory.
by graeme
Thu Jun 03, 2021 6:23 pm
Forum: VTSTTools
Topic: CINEB-problem-deviated from the expected path
Replies: 8
Views: 570

Re: CINEB-problem-deviated from the expected path

Yes, I know what you mean - it looks the bond breaking step occurs between images. It is possible that there is insufficient resolution in the band to resolve it. If you look at the image below, you can see that an interpolation between the images (using force information) is consistent with missing...
by graeme
Thu Jun 03, 2021 2:06 pm
Forum: VTSTTools
Topic: CINEB-problem-deviated from the expected path
Replies: 8
Views: 570

Re: CINEB-problem-deviated from the expected path

As I suspected, the band did converge to the specified accuracy. It remains a short path with a 1.1 eV barrier.
by graeme
Thu Jun 03, 2021 12:30 am
Forum: VTSTTools
Topic: CINEB-problem-deviated from the expected path
Replies: 8
Views: 570

Re: CINEB-problem-deviated from the expected path

Here is the start of my calculation. I just did linear interpolation, but idpp looked very similar. This is not converged, but convergence is looking very smooth to me. There appears to be a barrier getting lower than 1.2 eV for the dissociation mechanism, and it is close to your initial path. With ...
by graeme
Tue Jun 01, 2021 9:30 pm
Forum: VTSTTools
Topic: CINEB-problem-deviated from the expected path
Replies: 8
Views: 570

Re: CINEB-problem-deviated from the expected path

I'm guessing that you ran other calculations before the one that you posted. I'm basing this upon the initial path, which shows almost molecule dissociation and re-adsorption to the surface. I tried making a new path (attached) and it is a much smoother and shorter path. I am concerned about your ch...
by graeme
Fri May 28, 2021 5:03 pm
Forum: VTSTTools
Topic: Not being able to compile vtst tools with vaspcode
Replies: 5
Views: 629

Re: Not being able to compile vtst tools with vaspcode

I use the nebmove.pl script. If you append a 0, it will make a movie of the initial path (POSCAR files) if you append a 1 it will make a movie of the final path (CONTCAR files). Then, a viewer such as ase-gui or xyz in our tsase package can play this file as a movie. But there is nothing special abo...
by graeme
Mon May 24, 2021 10:14 pm
Forum: VTSTTools
Topic: Not being able to compile vtst tools with vaspcode
Replies: 5
Views: 629

Re: Not being able to compile vtst tools with vaspcode

That looks good. You can try a test run and grep the OUTCAR for VTST.