force in NEB calculation
Posted: Wed Nov 11, 2009 8:46 am
Dear All:
I am a newer using vasp code in order to investigate the dissociation of molecular on transition metal oxides. There are so many force in NEB calculations such TOTAL-FORCE, CHAIN-FORCE, TANGENT AND CHAIN+TOTAL. I wonder what are these meaning? And which one should be convergence?
Furthermore, I want to how the parameter EDIFFG<0 in the INCAR file, is it reasonable? As I know the transition state should be metastable and should be forced? Then if the setup is negative, that is to say, the transition state is not forced. I cann't understand. Please give me any comments.
Thanks in advance!
xianfeng
I am a newer using vasp code in order to investigate the dissociation of molecular on transition metal oxides. There are so many force in NEB calculations such TOTAL-FORCE, CHAIN-FORCE, TANGENT AND CHAIN+TOTAL. I wonder what are these meaning? And which one should be convergence?
Furthermore, I want to how the parameter EDIFFG<0 in the INCAR file, is it reasonable? As I know the transition state should be metastable and should be forced? Then if the setup is negative, that is to say, the transition state is not forced. I cann't understand. Please give me any comments.
Thanks in advance!
xianfeng