Search found 2252 matches

by graeme
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.
by graeme
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.
by graeme
Thu Nov 16, 2023 9:42 pm
Forum: VTSTTools
Topic: GSSNEB
Replies: 2
Views: 5050

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.
by graeme
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 ...
by graeme
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...
by graeme
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...
by graeme
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
by graeme
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...
by graeme
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.
by graeme
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.
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: 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...
by graeme
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.