How to calculate the NEB diffusion barrier

This is a rudimentary guide for NEB.

Step 1: Generate start and end state POSCARS

Step 2: Decide how many in between images you wish (X)

Step 3: Copy into Directory '00' and '0X' the start and end structures.

Step 4: In the base directory we place KPOINTS, POTCAR and INCAR

Step 5: In the incar we add the following block.

IMAGES = X

SPRING = -5

IBRION = 2

NSW = 50

ALGO = N

POTIM = 1.0

EDIFF = 1e-6

Step 6: In the intermediate directories, create image structures with the moving ion equally spaced. Step 6A: This can be done using the interpolatePOSCAR python script available here [1]

Step 7: Run vasp with X times the number of processors required to do the single scf.