Search found 2255 matches
- Wed Mar 27, 2024 8:50 pm
- Forum: VTSTTools
- Topic: How to creat supercells in GSSNEB
- Replies: 2
- Views: 25378
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 ...
- Sun Mar 24, 2024 1:48 am
- Forum: Bader
- Topic: Bader Charge Analysis Problem
- Replies: 6
- Views: 27962
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
- Wed Mar 20, 2024 4:01 am
- Forum: Bader
- Topic: Bader Charge Analysis Problem
- Replies: 6
- Views: 27962
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.
- Fri Mar 15, 2024 4:41 pm
- Forum: Bader
- Topic: Bader Charge Analysis Problem
- Replies: 6
- Views: 27962
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.
Note: actually include the AECCAR0 and AECCAR2 files.
- Mon Feb 26, 2024 8:19 pm
- Forum: VTSTTools
- Topic: VASP-MD velocities and VACF
- Replies: 21
- Views: 89140
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).
- Wed Feb 14, 2024 12:00 am
- Forum: VTSTTools
- Topic: Cores for NEB
- Replies: 2
- Views: 14520
Re: Cores for NEB
either is fine
- 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: 20749
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.
- 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: 20749
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.
- 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: 20749
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.
- Thu Feb 01, 2024 12:51 am
- Forum: VTSTTools
- Topic: Error compiling vtstcode 6.4 for VASP 6.4.1
- Replies: 8
- Views: 27775
- Wed Jan 31, 2024 2:05 am
- Forum: VTSTTools
- Topic: Error compiling vtstcode 6.4 for VASP 6.4.1
- Replies: 8
- Views: 27775
Re: Error compiling vtstcode 6.4 for VASP 6.4.1
this line does not look good, in objects:
opt. o
opt. o
- Tue Jan 30, 2024 8:48 pm
- Forum: VTSTTools
- Topic: Error compiling vtstcode 6.4 for VASP 6.4.1
- Replies: 8
- Views: 27775
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.
- Tue Jan 30, 2024 2:12 am
- Forum: VTSTTools
- Topic: No relaxation during CI-NEB calculation
- Replies: 9
- Views: 23292
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: 23292
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: 23292
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...