Dear admin
You were correct. By adding dist.pl to the path the distances between the images are calculated normally.
I would like to ask you one final thing
Recently I tried more calculations for the same jump described in my previous posts.
Based on the vtst site I tried a Solid State Nudged ...
Search found 4 matches
- Mon Jan 25, 2016 4:44 pm
- Forum: VTSTTools
- Topic: NEB calculation, Drift importance
- Replies: 6
- Views: 19034
- Sun Jan 17, 2016 6:00 pm
- Forum: VTSTTools
- Topic: NEB calculation, Drift importance
- Replies: 6
- Views: 19034
Re: NEB calculation, Drift importance
I will put all vtst tools in one folder, I will also follow your advice regarding precision in the future
Thank you once again for your valuable help
Best Regards Alexandros
Thank you once again for your valuable help
Best Regards Alexandros
- Fri Jan 15, 2016 1:39 pm
- Forum: VTSTTools
- Topic: NEB calculation, Drift importance
- Replies: 6
- Views: 19034
Re: NEB calculation, Drift importance
Thank you very much for your quick reply,
I checked that the vtst is installed
(in OUTCAR "VTST: version 3.0c)
for some reason the last column of the neb.file did not get copied, the full neb.file looks like this.
0 0.0000 0.0000 0.0000
1 0.0000 0.1783 -0.083557
2 0.0000 0.3784 -0.103077
3 0 ...
I checked that the vtst is installed
(in OUTCAR "VTST: version 3.0c)
for some reason the last column of the neb.file did not get copied, the full neb.file looks like this.
0 0.0000 0.0000 0.0000
1 0.0000 0.1783 -0.083557
2 0.0000 0.3784 -0.103077
3 0 ...
- Thu Jan 14, 2016 12:32 pm
- Forum: VTSTTools
- Topic: NEB calculation, Drift importance
- Replies: 6
- Views: 19034
NEB calculation, Drift importance
Good day,
I would like to ask you a question regarding the importance of drift in NEB results. I am considering a hop from the minimum configuration of my system to a local minimum nearby 88meV higher in energy (indicated in the attached figure) (system TiO2, hopping ion Na)
Process: I relaxed to ...
I would like to ask you a question regarding the importance of drift in NEB results. I am considering a hop from the minimum configuration of my system to a local minimum nearby 88meV higher in energy (indicated in the attached figure) (system TiO2, hopping ion Na)
Process: I relaxed to ...