Search found 2258 matches
- Tue Jan 30, 2024 2:12 am
- Forum: VTSTTools
- Topic: No relaxation during CI-NEB calculation
- Replies: 9
- Views: 24262
Re: No relaxation during CI-NEB calculation
Awesome, great to hear!
- Mon Jan 29, 2024 11:11 pm
- Forum: VTSTTools
- Topic: No relaxation during CI-NEB calculation
- Replies: 9
- Views: 24262
Re: No relaxation during CI-NEB calculation
Ok, two more basic tests: make sure to do a "make clean" and be sure that the date of the binary is current. With no make clean, it could be doing nothing in the make processes, or if there was a problem with the build, there may be an old binary there which you are running.
- Mon Jan 29, 2024 10:18 pm
- Forum: VTSTTools
- Topic: No relaxation during CI-NEB calculation
- Replies: 9
- Views: 24262
Re: No relaxation during CI-NEB calculation
It's a little hard to debug without seeing your environment, but my first guess would be that you are pointing to a vasp binary that is different from what you built. As you say, you can grep for VTST in your OUTCAR, and if it is not present, it did not include our code. I know this is basic, but yo...
- Mon Jan 29, 2024 8:07 pm
- Forum: VTSTTools
- Topic: No relaxation during CI-NEB calculation
- Replies: 9
- Views: 24262
Re: No relaxation during CI-NEB calculation
It doesn't seem like you have our vtstcode linked into your vasp binary.
- Sat Jan 13, 2024 8:39 pm
- Forum: VTSTTools
- Topic: VASP-MD velocities and VACF
- Replies: 21
- Views: 90473
Re: VASP-MD velocities and VACF
I will need some more guidance about the actual problem here. Everything should be molar mass, and I believe that it is.
- Fri Dec 01, 2023 5:22 am
- Forum: Bader
- Topic: den2vasp.f90 does not work for 48 atom unit cell crystal
- Replies: 1
- Views: 15614
Re: den2vasp.f90 does not work for 48 atom unit cell crystal
You will have to contact the authors of the den2vasp code for help with this; we do not use castep and do not have the expertise to help debug this.
- Tue Nov 28, 2023 10:03 am
- Forum: Bader
- Topic: Bader Installation problem
- Replies: 2
- Views: 16157
Re: Bader Installation problem
I'm sorry to suggest trivial things, but check if is the bader binary is there, and maybe run ./bader in case . is not in your path.
- Fri Nov 24, 2023 8:04 am
- Forum: VTSTTools
- Topic: Error compiling vtstcode 6.4 for VASP 6.4.1
- Replies: 8
- Views: 28662
Re: Error compiling vtstcode 6.4 for VASP 6.4.1
did you edit the .objects file as described here: https://theory.cm.utexas.edu/vtsttools/ ... ation.html ;
you can follow the directions for vasp 6.3. We'll make an update for 6.4, but it is the same - just get the files from the vtstcode.6.4 directory.
you can follow the directions for vasp 6.3. We'll make an update for 6.4, but it is the same - just get the files from the vtstcode.6.4 directory.
- Fri Nov 24, 2023 7:55 am
- Forum: Bader
- Topic: Local density of states analysis using bader decomposition
- Replies: 2
- Views: 16085
Re: Local density of states analysis using bader decomposition
There are instructions here: https://theory.cm.utexas.edu/henkelman/code/bader/
Re: GSSNEB
This looks like a very nice path to me. If you want to improve your estimate of the minima and the 2 lower-energy saddles, then you can break up the path. But if you just want to know the three steps along the path and the overall barrier - it looks like you have that converged nicely.
- Thu Nov 16, 2023 12:51 am
- Forum: VTSTTools
- Topic: Prefactor convergence
- Replies: 3
- Views: 17699
Re: Prefactor convergence
Ok, do check not only convergence but that each displacement has converged to the same electronic structure (spin state and charge occupancy on the O and metal centers). It just takes one structure converging to a metastable (electronic) state to mess it all up. Also look at the frequencies and see ...
- Fri Nov 10, 2023 5:21 pm
- Forum: VTSTTools
- Topic: What does it mean "A" in the Reaction Coordinate axis.
- Replies: 3
- Views: 17697
Re: What does it mean "A" in the Reaction Coordinate axis.
You can change it on line 3 of nebplot.gnu , in the vtstscripts , if you want. set grid set pointsize 2 set xlabel "Reaction Coordinate [A]" set ylabel "Energy [eV]" set nokey set terminal postscript eps color set output "mep.eps" plot "spline.dat" u 2:3 w l l...
- Thu Nov 09, 2023 5:48 pm
- Forum: VTSTTools
- Topic: What does it mean "A" in the Reaction Coordinate axis.
- Replies: 3
- Views: 17697
- Wed Nov 08, 2023 10:19 pm
- Forum: VTSTTools
- Topic: Prefactor convergence
- Replies: 3
- Views: 17699
Re: Prefactor convergence
I think that there is definitely something wrong with the high prefactors in the high U_ox calculations. But first, do you really want to add +U on oxygen? This is intended to correct for delocalization in d-states of metals, not p-elements. Anyway, what I can say is that adding +U make the converge...
- Mon Oct 23, 2023 1:13 pm
- Forum: VTSTTools
- Topic: Downloading vtst scripts
- Replies: 2
- Views: 17028
Re: Downloading vtst scripts
I can download the scripts from the top link here: https://theory.cm.utexas.edu/vtsttools/scripts.html
Use vtstcode6.4
Use vtstcode6.4