Search found 2255 matches

by graeme
Mon Jan 29, 2024 8:07 pm
Forum: VTSTTools
Topic: No relaxation during CI-NEB calculation
Replies: 9
Views: 647

Re: No relaxation during CI-NEB calculation

It doesn't seem like you have our vtstcode linked into your vasp binary.
by graeme
Sat Jan 13, 2024 8:39 pm
Forum: VTSTTools
Topic: VASP-MD velocities and VACF
Replies: 21
Views: 63806

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.
by graeme
Fri Dec 01, 2023 5:22 am
Forum: Bader
Topic: den2vasp.f90 does not work for 48 atom unit cell crystal
Replies: 1
Views: 4699

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.
by graeme
Tue Nov 28, 2023 10:03 am
Forum: Bader
Topic: Bader Installation problem
Replies: 2
Views: 4992

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: 6140

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: 5073

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: 6454

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: 6620

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: 6454

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: 5874

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: 8727

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: 7409

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.