[QE-users] NEB calculation for spin containing system

PARVEEN N/A parveen1 at cy.iitr.ac.in
Tue Dec 13 12:41:23 CET 2022


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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