Problems with Climbing Image NEB
Posted: Mon Nov 18, 2013 2:34 am
Hello,
I'm a new VASP user, and I trying to perform a cNEB calculation for NO formation on Pt(111) surface.
After finishing the regular NEB (converged) calculation. I have been trying to run a cNEB without success for the different systems. I have tried using the force-based optimizers with IBRION=3, and also with IBRION=3, POTIM=0, IOPT=3 (MAXMOVE=0.2, TIMESTEP=0.1) both of them with EDIFFG=-0.05 but the forces are still far away of the convergence criteria.
Any advice that could help me.
Thanks for your help.
I'm a new VASP user, and I trying to perform a cNEB calculation for NO formation on Pt(111) surface.
After finishing the regular NEB (converged) calculation. I have been trying to run a cNEB without success for the different systems. I have tried using the force-based optimizers with IBRION=3, and also with IBRION=3, POTIM=0, IOPT=3 (MAXMOVE=0.2, TIMESTEP=0.1) both of them with EDIFFG=-0.05 but the forces are still far away of the convergence criteria.
Any advice that could help me.
Thanks for your help.