Dear graeme,
Thank you so much for your time and your answer.
Search found 6 matches
- Wed Oct 02, 2019 4:50 pm
- Forum: VTSTTools
- Topic: Strange problem with nebef.pl/nebspline.pl
- Replies: 6
- Views: 18721
- Wed Oct 02, 2019 2:10 pm
- Forum: VTSTTools
- Topic: Strange problem with nebef.pl/nebspline.pl
- Replies: 6
- Views: 18721
Re: Strange problem with nebef.pl/nebspline.pl
Here it is.
- Wed Oct 02, 2019 4:05 am
- Forum: VTSTTools
- Topic: Strange problem with nebef.pl/nebspline.pl
- Replies: 6
- Views: 18721
Re: Strange problem with nebef.pl/nebspline.pl
I do not have a completed run yet. At the moment I have a run with around 100 steps. Would that be ok or better wait till it ends?
Thank you
Thank you
- Tue Oct 01, 2019 3:32 pm
- Forum: VTSTTools
- Topic: Strange problem with nebef.pl/nebspline.pl
- Replies: 6
- Views: 18721
Strange problem with nebef.pl/nebspline.pl
Hello everyone, I am running CI-NEB calculations on formation of methanol from CH3O and H on a surface of supported Cu. Normally I check now and then the run with the nebef.pl script to see the forces and the energies of the images. This time however nebef.pl produces a really weirs output, where al...
- Sun Oct 14, 2018 1:30 am
- Forum: VTSTTools
- Topic: Endpoints symmetry for NEB calculations
- Replies: 2
- Views: 13489
Re: Endpoints symmetry for NEB calculations
Dear Graeme,
Thank you very much for your fast and informative answer.
Thank you very much for your fast and informative answer.
- Thu Oct 11, 2018 2:48 pm
- Forum: VTSTTools
- Topic: Endpoints symmetry for NEB calculations
- Replies: 2
- Views: 13489
Endpoints symmetry for NEB calculations
Dear forum members, I am just starting with CI-NEB calculations and I have a question regarding the converged endpoints for the NEB run. Reading the forum I found multiple topics where it was heavily suggested to run all NEB calculations with ISYM=0 flag. My question is whether the endpoints should ...