Search found 2252 matches
- Tue Nov 28, 2023 10:03 am
- Forum: Bader
- Topic: Bader Installation problem
- Replies: 2
- Views: 4965
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: 6096
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: 5029
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: 6443
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: 6606
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: 6606
- Wed Nov 08, 2023 10:19 pm
- Forum: VTSTTools
- Topic: Prefactor convergence
- Replies: 3
- Views: 6443
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: 5852
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
- Sun Oct 22, 2023 1:55 pm
- Forum: VTSTTools
- Topic: NEB/ neb.dat (wrong energies) + INTERNAL ERROR
- Replies: 8
- Views: 8709
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: 4867
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: 7389
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: 5995
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: 7389
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: 5995
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.