TABLE OF CONTENTS
36c-sbco-N2OPd
DESCRIPTION
How to make a SBCO calculation for dissociation of N2O on Pd(110).
SBCO stands for Scan-Bond Constrained-Optimization, i.e., a series of pw.x constrained optimizations with a specified bond being step-wise elongated, optionally followed by a neb.x calculation to verify the transition state and activation energy.
BEWARE
This method is applicable only for reactions with reaction coordinate predominantly along a bond direction. A serious caveat of this method is that it may completely miss the transition state, yielding a considerably underestimated activation energy. For this reason, a post-NEB calculations can be performed.
EXAMPLE SOURCE FILE
SOURCE
# input data for N2O/Pd(110) is imported from N2OPd.pwtk with ::pwtk::import import N2OPd.pwtk # specs for SBCO calculation with full pw.x relaxation of the last # image (post_relax = true) and post neb.x (post_neb = true) # calculation to get more accurate activation energy SBCO { bond = 1 2 mass = 1.0 4.0 nsteps = 6 increment = 0.15 unit = angstrom tolerance = 0.0001 auto = false first_opt = true post_relax = true post_neb = true } # let's use num_of_images = 3 for the post_neb calculation PATH { num_of_images = 3 } # the FLO workflow is run with 'sbco_run' (or ::pwtk::sbco::run) sbco_run sbco.N2O-Pd110-c2x2-3L