Search found 2258 matches
- Tue Jul 04, 2023 5:08 pm
- Forum: VTSTTools
- Topic: Movies in .xyz format
- Replies: 9
- Views: 21797
Re: Movies in .xyz format
It looks like we have turned off writing of .xyz movies by default. There is a flag at the top of the script that can turn that back on. If I remember correctly, the issue is that the cell structure is written in POSCAR files but not (nessecarily) xyz files.
- Mon Jun 26, 2023 6:19 pm
- Forum: VTSTTools
- Topic: NEB convergence problem
- Replies: 3
- Views: 15571
Re: NEB convergence problem
The biggest problem is that you don't have our vtstcode linked into your vasp binary. You have appropriate settings for the VTST code, but as it is, you are telling vasp to do nothing (IBRION=3, POTIM=0), so there has been no relaxation from your initial path.
- Fri Jun 23, 2023 3:15 pm
- Forum: VTSTTools
- Topic: While linking VTST with Vasp got Syntax error, found IDENTIFIER 'TSIF'
- Replies: 1
- Views: 16153
Re: While linking VTST with Vasp got Syntax error, found IDENTIFIER 'TSIF'
I'm guessing here, but you might need the TSIF ... on the next line as in: CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, & TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6) rather than CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, & TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6) also make sure to do a ...
- Wed Jun 21, 2023 2:37 pm
- Forum: VTSTTools
- Topic: Estimated opinion on the simulation results
- Replies: 2
- Views: 14442
Re: Estimated opinion on the simulation results
It looks good to me; I don't see any problems.
- Tue Jun 20, 2023 9:45 pm
- Forum: VTSTTools
- Topic: Visualization of MODECAR?
- Replies: 4
- Views: 16279
Re: Visualization of MODECAR?
I can't remember the form of the MODECAR, but it should be easy to see if it is direct or Cartesian. Basically, I am just saying that you have a minimum structure and a displaced structure in a dimer calculation, then you can see the difference between them, which is the direction of the MODECAR.
- Thu Jun 15, 2023 7:54 pm
- Forum: VTSTTools
- Topic: Visualization of MODECAR?
- Replies: 4
- Views: 16279
Re: Visualization of MODECAR?
I think that the easiest way to visualize the modecar is to make a 2-image movie - one image at the minimum and the other at the displaced configuration. Going between these images should give you a sense of what the displacement mode is.
- Wed Jun 14, 2023 6:05 pm
- Forum: VTSTTools
- Topic: NEB convergence problems
- Replies: 3
- Views: 15154
Re: NEB convergence problems
I have a somewhat different take on the issue. I'm going to attach 3 tests that I did. In SrAgO3, I used the conservative settings of IOPT=3 TIMESTEP=0.05. After 132 iterations (it is still running) the force on the climbing image has increased from 0.15 up to 0.54 eV/Ang and the barrier remains ove...
- Sat Jun 10, 2023 11:51 pm
- Forum: VTSTTools
- Topic: Request for Assistance with CINEB Calculations.
- Replies: 2
- Views: 14847
Re: Request for Assistance with CINEB Calculations.
I will need to see a calculation where it has completed at least one NEB geometry optimization - what you posted does not have any forces on the images. Other problems: You did not link in our VTST code and so any tags relation to IOPT or LCLIMB will not be considered. Your molecule has frozen coord...
- Wed Jun 07, 2023 1:50 am
- Forum: VTSTTools
- Topic: Stuck NEB calculation
- Replies: 10
- Views: 22809
Re: Stuck NEB calculation
You have to download all of the scripts and add it to your path. You might also need to add the directory to your PYTHONPATH ; that is what you need for scripts to be able to import python modules, such as aselite. By the way, you can also do this through ase.
- Tue Jun 06, 2023 9:18 pm
- Forum: VTSTTools
- Topic: Stuck NEB calculation
- Replies: 10
- Views: 22809
Re: Stuck NEB calculation
The two scripts work the same way. For IDPP, see: https://wiki.fysik.dtu.dk/ase/tutorials/neb/idpp.html
- Mon Jun 05, 2023 10:08 pm
- Forum: VTSTTools
- Topic: Migration barrier unexpected too large
- Replies: 2
- Views: 14681
Re: Migration barrier unexpected too large
The problem is that you have not linked our vtstcode into your vasp binary. So what is happening is that you have turned off vasp optimization with IBRION=3, POTIM=0 but then don't have the vtst code to do the optimization with your IOPT tag. So the reason that the barrier is so high is because it i...
- Mon Jun 05, 2023 1:53 am
- Forum: VTSTTools
- Topic: error while creating NEB images
- Replies: 3
- Views: 15062
Re: error while creating NEB images
It looks fine to me; perhaps your visualizer is showing atoms jumping due to the periodic images?
- Mon Jun 05, 2023 1:50 am
- Forum: VTSTTools
- Topic: Stuck NEB calculation
- Replies: 10
- Views: 22809
Re: Stuck NEB calculation
If you look at image 04, you will see that the migrating Li atom is sitting right on top of another atom. This calculation will never converge. You need a more sensible initial band. One option is to choose a sensible intermediate (04) structure and make two bands that you can put together. Another ...
- Sun Jun 04, 2023 5:19 am
- Forum: VTSTTools
- Topic: Stuck NEB calculation
- Replies: 10
- Views: 22809
Re: Stuck NEB calculation
I don't understand the structure of the files that you sent. I'm expecting a main directory with your INCAR, POTCAR, KPOINTS, and then a set of directories: 00, 01, ... NN, with POSCAR files and OUTCAR files. Then I can see the results of your calculation and what might be wrong. The li4toli3_NEB su...
- Sun Jun 04, 2023 12:10 am
- Forum: VTSTTools
- Topic: Stuck NEB calculation
- Replies: 10
- Views: 22809
Re: Stuck NEB calculation
If you post a .tar.gz of the calculation, I can take a look at it.