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
force in NEB calculation
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xianfeng
force in NEB calculation
Last edited by xianfeng on Wed Nov 11, 2009 8:46 am, edited 1 time in total.
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support_vasp
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Re: force in NEB calculation
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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