Search found 6 matches

by alex.pozdev
Wed Oct 02, 2019 4:50 pm
Forum: VTSTTools
Topic: Strange problem with nebef.pl/nebspline.pl
Replies: 6
Views: 6951

Re: Strange problem with nebef.pl/nebspline.pl

Dear graeme,

Thank you so much for your time and your answer.
by alex.pozdev
Wed Oct 02, 2019 4:05 am
Forum: VTSTTools
Topic: Strange problem with nebef.pl/nebspline.pl
Replies: 6
Views: 6951

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
by alex.pozdev
Tue Oct 01, 2019 3:32 pm
Forum: VTSTTools
Topic: Strange problem with nebef.pl/nebspline.pl
Replies: 6
Views: 6951

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...
by alex.pozdev
Sun Oct 14, 2018 1:30 am
Forum: VTSTTools
Topic: Endpoints symmetry for NEB calculations
Replies: 2
Views: 6641

Re: Endpoints symmetry for NEB calculations

Dear Graeme,

Thank you very much for your fast and informative answer.
by alex.pozdev
Thu Oct 11, 2018 2:48 pm
Forum: VTSTTools
Topic: Endpoints symmetry for NEB calculations
Replies: 2
Views: 6641

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 ...