NEB convergence
Posted: Fri Jul 19, 2013 11:38 am
Dear Prof. Graeme,
I have a problem with my NEB calculation. First I used IBRION = 3 and POTIM = 0.03 to decrease the forces below 0.8. Then I used different optimizers to continue the calculations. But after some steps the forces become high. I used LBFGS, FIRE and Damped MD as optimizers to continue my calculations. I ve never faced this before. I d really appreciate your help.
Regards
Kambiz
I have a problem with my NEB calculation. First I used IBRION = 3 and POTIM = 0.03 to decrease the forces below 0.8. Then I used different optimizers to continue the calculations. But after some steps the forces become high. I used LBFGS, FIRE and Damped MD as optimizers to continue my calculations. I ve never faced this before. I d really appreciate your help.
Regards
Kambiz