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Add energy-weighted NEB: spring constants vary with image energy so the band can tighten near the first-order saddle point. An integer given by
--ewnebsets the lower spring-constant limit (kl = nebk/ewneb), while--nebkis the upper limit (ku).The spring constant for each image is:
k(E) = kl + (E − E_(min))/(E_(max) − E_(min)) (ku − kl)
Changes:
• Energy-dependent k in band energy and projected spring forces
• Disable image respacing (delete_insert) under EW-NEB
• Step quality / trust radius: evaluate the energy change with the previous chain’s spring constants rather than the updated ones
• Validate --ewneb (integer ≥ 2) in NEBParams