Dear Lammps users,
I am doing a NEB calculation for dislocation nucleation in Fe using 12 replicas. After the climbing stage, the forward energy barrier (EBF) and reverse energy barrier (EBR) is different. The former has a value of about 80.8 eV while the later has a lower value of about 15.2 eV. The energy barrier I got from the reaction coordinate is 81.2 eV. Could you please tell me what the difference are among these three energy barriers? Do they need to have the same value for a good convergence? Thanks in advance.
The information of the last step of the climbing stage is attached below.
Climbing replica = 9
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 … RDN PEN
30000 1.1812995 0.12501792 4.8264787e-10 0.30007059 1.1812995 80.849254 15.230497 263.43847 0 -2469287.1 0.074894197 -2469286.5 0.15128988 -2469283.3 0.23048484 -2469267.4 0.3118556 -2469232.8 0.39912035 -2469218.5 0.4964152 -2469211 0.61083018 -2469205.9 0.74914873 -2469206.3 0.84516419 -2469212.5 0.9215334 -2469215.9 1 -2469221.5
Sincerely yours,
Xiangkai