Search found 3 matches

by pkluijtmans
Mon Oct 23, 2023 1:00 pm
Forum: VTSTTools
Topic: nebmake.py error
Replies: 0
Views: 85624

nebmake.py error

Dear Graeme,

I am trying to do nonlinear interpolations with the nebmake.py, but it I get nan values for all images. My input POSCARs as initial and final image are below. 1 tetrahedron makes a 180 degree rotation, the tetrahedron with Sulphur number 14 as the centre atom, and the two structures ...
by pkluijtmans
Mon Oct 09, 2023 3:08 pm
Forum: VTSTTools
Topic: non-linear interpolation
Replies: 3
Views: 66657

Re: non-linear interpolation

Thanks for your quick answer! I am going through the scrips, but nebmake.py is not there. Where can I download the script?
by pkluijtmans
Mon Oct 09, 2023 2:19 pm
Forum: VTSTTools
Topic: non-linear interpolation
Replies: 3
Views: 66657

non-linear interpolation

Hi!

I am doing research into plastic crystals, where anions exhibit rotational freedom. I want to use NEB to determine the energy barrier for such rotations. But nebmake.pl only interpolates linearly and therefore cannot imitate a rotation of a molecule. I tried to create intermediate images with ...