UT theoretical chemistry code forum

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 are...

Thanks for your quick answer! I am going through the scrips, but nebmake.py is not there. Where can I download the script?

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 ne...