Search found 2258 matches
- Thu May 16, 2024 10:43 pm
- Forum: VTSTTools
- Topic: NEB Compiling and Calculation Issue!
- Replies: 7
- Views: 543
Re: NEB Compiling and Calculation Issue!
I'm happy to talk with anyone to get the vtstcode in vasp working. It's hard for me to debug problems that are related to a system that I don't have access to, in contrast to problems related just to input and output files. It was easier on older systems, but now with many possible combinations of m...
- Tue May 14, 2024 10:02 pm
- Forum: VTSTTools
- Topic: NEB Compiling and Calculation Issue!
- Replies: 7
- Views: 543
Re: NEB Compiling and Calculation Issue!
I would suggesting starting simple and getting things working before extras (such as using a ML optimizer). I simplified your files in the attached, and it started fine.
- Wed May 08, 2024 10:18 pm
- Forum: VTSTTools
- Topic: NEB Compiling and Calculation Issue!
- Replies: 7
- Views: 543
Re: NEB Compiling and Calculation Issue!
There are a few things that seem wrong. First, you need to build vasp with the vtstcode guided by https://theory.cm.utexas.edu/vtsttools/installation.html ; or get help from a student in my group. The .objects file is in the vasp.6.4.0/src directory, but again, if you are new to this process, you ca...
- Wed Mar 27, 2024 8:50 pm
- Forum: VTSTTools
- Topic: How to creat supercells in GSSNEB
- Replies: 2
- Views: 26598
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: 29747
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: 29747
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: 29747
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: 90477
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: 15165
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: 21596
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: 21596
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: 21596
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: 28665
- Wed Jan 31, 2024 2:05 am
- Forum: VTSTTools
- Topic: Error compiling vtstcode 6.4 for VASP 6.4.1
- Replies: 8
- Views: 28665
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: 28665
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.