UT theoretical chemistry code forum

Can you post your NEB directory as a zip file with all the files for us to have a look, Otherwise we don't know if its an optimizer problem or an NEB problem, some tags are missing. Add the OUTCARS of the initial and final images to their NEB directories as well.

Hi I looked at your calculation, and it's optimizing perfectly, though slowly, but that's the choice of the optimizer in your INCAR. If you look at the forces in each directory, they are all close to convergence. Usually, when I run NEB, I recommend optimizing the band without a CLIMBING IMAGE tag b...

Hi To calculate the Raman response you need the derivative of polarizability with respect to the normal mode for all the normal modes for a given system. For this you first need to find the normal modes which can be done using VTST and generate these two files : freq,dat and modes_sqrt_amu.dat. (you...