UT theoretical chemistry code forum

Dear Professor,
I am running a CI-NEB calculation on a 100 atoms system (1 x 1 x 5 supercell). Even after the optimization did not convergence, the Climbing operation is going on now. Will the saddle point calculated be still useful. Or while re-running apart from increasing the steps for ...

thanks Professor

Hi all,
I am using VASP in MedeA interface with Windows OS. I have my initial and final relaxed structures. Apart from limiting the number of images and setting the SPRING value as -5, what things I need to take care additionally while running a NEB calculation ?



Thanks & Regards