UT theoretical chemistry code forum

Dear Prof. Graeme and all developers and users,

Finally I have managed to link the vtst tools to vasp5.4.1. As the title, is my CI-NEB running properly? I have been looking in this forum but found no definite solution. I run with 100 steps and it has not converged. Is my step not enough or something wrong with the input files/systems. I have checked the geometry in each file and they seem to be OK. Any suggestion are welcome. Please find attached all file in my calculation.

This is not too bad but you should make a couple of changes. First, turn off symmetry (ISYM=0) in both your endpoint and NEB calculations. You can see the the energy drops significantly between the endpoint 00 and the first image 01; similarly between 09 and 08. Try relaxing the geometry of the 01/CONTCAR and see if you get a lower energy initial state -- one that is not restricted by symmetry.

Then, start a new band and use IOPT=3 until the forces drop below 1 eV/Ang. This should take just a few tens of iterations. If the path and barrier look reasonable, you can switch to any other optimizer for more rapid convergence to the minimum energy path.