Dear All, I am trying to find out the transition state of O2 binding to a metal surface. *Description of Intermediates:* In one intermediate, two spins are present on the O2 molecule whereas, in 2nd, one spin is transferred to the metal atoms. To find the transition state, I am using NEB calculation in which optimized coordinates of the intermediates are given in the input. For the spin-polarised calculation, I am using starting_magnetization(1 & 2). As in both intermediates, magnetic sites are different. How can I mention them in the starting magnetization section in NEB input?
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