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.
Search found 2252 matches
- Fri Mar 15, 2024 4:41 pm
- Forum: Bader
- Topic: Bader Charge Analysis Problem
- Replies: 1
- Views: 65
- Mon Feb 26, 2024 8:19 pm
- Forum: VTSTTools
- Topic: VASP-MD velocities and VACF
- Replies: 21
- Views: 63730
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: 86
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: 277
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: 277
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: 277
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: 6097
- Wed Jan 31, 2024 2:05 am
- Forum: VTSTTools
- Topic: Error compiling vtstcode 6.4 for VASP 6.4.1
- Replies: 8
- Views: 6097
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: 6097
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: 633
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: 633
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: 633
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...
- Mon Jan 29, 2024 8:07 pm
- Forum: VTSTTools
- Topic: No relaxation during CI-NEB calculation
- Replies: 9
- Views: 633
Re: No relaxation during CI-NEB calculation
It doesn't seem like you have our vtstcode linked into your vasp binary.
- Sat Jan 13, 2024 8:39 pm
- Forum: VTSTTools
- Topic: VASP-MD velocities and VACF
- Replies: 21
- Views: 63730
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.
- Fri Dec 01, 2023 5:22 am
- Forum: Bader
- Topic: den2vasp.f90 does not work for 48 atom unit cell crystal
- Replies: 1
- Views: 4676
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.