Dear QE Community Members
We did NEB calculations
with neb: v.5.1. We used CI_scheme = "auto" involving good number of
images = 15. The shape of the plot between Corresponding energies of
Images and Reaction coordinates shows only one Transition state. The
energy difference between Images is more or less 1 eV.
Does NEB ignores the other Intermediate transition states with "auto" option ? If yes then what is the procedure to Predict the Intermediate Products ?![]()
Does NEB ignores the other Intermediate transition states with "auto" option ? If yes then what is the procedure to Predict the Intermediate Products ?
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Best Regards
Masood
UNIST, Ulsan, Republic of Korea
Masood
UNIST, Ulsan, Republic of Korea
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