Search found 2255 matches

by graeme
Wed Mar 27, 2024 8:50 pm
Forum: VTSTTools
Topic: How to creat supercells in GSSNEB
Replies: 1
Views: 79

Re: How to creat supercells in GSSNEB

It seems like this might be due to the ordering of the atoms. With the NEB (or GSSNEB) method, you nessecarily have to have a sensible correspondence between ordering of atoms in the initial and final states. I feel like I might be missing the point of the question, but from what I can see, it's up ...
by graeme
Sun Mar 24, 2024 1:48 am
Forum: Bader
Topic: Bader Charge Analysis Problem
Replies: 6
Views: 189

Re: Bader Charge Analysis Problem

good; I was going to suggest things like clearing your history and refreshing, ... but I assumed that it would sort itself out
by graeme
Wed Mar 20, 2024 4:01 am
Forum: Bader
Topic: Bader Charge Analysis Problem
Replies: 6
Views: 189

Re: Bader Charge Analysis Problem

try downloading our scripts from https://theory.cm.utexas.edu/vtsttools/download.html ; UT has recently restricted http access vs https, but you should be able to download our scripts from that link.
by graeme
Fri Mar 15, 2024 4:41 pm
Forum: Bader
Topic: Bader Charge Analysis Problem
Replies: 6
Views: 189

Re: Bader Charge Analysis Problem

if you can make the two charge density funds, I can take a look at the problem.

Note: actually include the AECCAR0 and AECCAR2 files.
by graeme
Mon Feb 26, 2024 8:19 pm
Forum: VTSTTools
Topic: VASP-MD velocities and VACF
Replies: 21
Views: 63823

Re: VASP-MD velocities and VACF

Temperatures and kinetic energy values are going to be controlled by a thermostat and so both values should fluctuate by Sqrt(N).
by graeme
Wed Feb 14, 2024 12:00 am
Forum: VTSTTools
Topic: Cores for NEB
Replies: 2
Views: 110

Re: Cores for NEB

either is fine
by graeme
Wed Feb 07, 2024 3:31 pm
Forum: VTSTTools
Topic: Force is not going below 0.1 eV/Å in my NEB calculation
Replies: 6
Views: 307

Re: Force is not going below 0.1 eV/Å in my NEB calculation

just get this to converge before you try anything more fancy. And check that you have the same settings in your NEB as compared to the endpoints - I see a disconcerting shift in the entire top layer between the neb images and the final structure.
by graeme
Wed Feb 07, 2024 1:55 pm
Forum: VTSTTools
Topic: Force is not going below 0.1 eV/Å in my NEB calculation
Replies: 6
Views: 307

Re: Force is not going below 0.1 eV/Å in my NEB calculation

It's converging - you just have a small timestep of 0.03. You can up to a value of 0.1 and continue the calculation.
by graeme
Wed Feb 07, 2024 12:17 am
Forum: VTSTTools
Topic: Force is not going below 0.1 eV/Å in my NEB calculation
Replies: 6
Views: 307

Re: Force is not going below 0.1 eV/Å in my NEB calculation

I don't see any OUTCARs - I need them to see what is going on.
by graeme
Thu Feb 01, 2024 12:51 am
Forum: VTSTTools
Topic: Error compiling vtstcode 6.4 for VASP 6.4.1
Replies: 8
Views: 6142

Re: Error compiling vtstcode 6.4 for VASP 6.4.1

ok, great
by graeme
Wed Jan 31, 2024 2:05 am
Forum: VTSTTools
Topic: Error compiling vtstcode 6.4 for VASP 6.4.1
Replies: 8
Views: 6142

Re: Error compiling vtstcode 6.4 for VASP 6.4.1

this line does not look good, in objects:

opt. o
by graeme
Tue Jan 30, 2024 8:48 pm
Forum: VTSTTools
Topic: Error compiling vtstcode 6.4 for VASP 6.4.1
Replies: 8
Views: 6142

Re: Error compiling vtstcode 6.4 for VASP 6.4.1

If you are stuck, you can send me a tar.gz file of the code (with your changes, so just zipped up as it is) and I can try to reproduce the error.
by graeme
Tue Jan 30, 2024 2:12 am
Forum: VTSTTools
Topic: No relaxation during CI-NEB calculation
Replies: 9
Views: 649

Re: No relaxation during CI-NEB calculation

Awesome, great to hear!
by graeme
Mon Jan 29, 2024 11:11 pm
Forum: VTSTTools
Topic: No relaxation during CI-NEB calculation
Replies: 9
Views: 649

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.
by graeme
Mon Jan 29, 2024 10:18 pm
Forum: VTSTTools
Topic: No relaxation during CI-NEB calculation
Replies: 9
Views: 649

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...