TABLE OF CONTENTS

37e-neb-refine

DESCRIPTION

This example shows how to refine a NEB calculation with the ::pwtk::neb_refine_auto workflow.

N.B.: there is also a similar ::pwtk::neb_refine workflow.

This example is based on neb-N2OPd.pwtk that considers the dissociation of N2O on Pd(110).

EXAMPLE SOURCE FILE

neb-refine.pwtk

SOURCE

# this examples reuses the neb-N2OPd.pwtk example. Hence, let's
# activate the restart mode with ::pwtk::restart to avoid
# recalculating the neb-N2OPd.pwtk example if it was already done.

restart on

# import neb-N2OPd.pwtk to perform the neb.x calculation
import neb-N2OPd.pwtk

# now let's refine the transition state (TS) and activation energy by
# using the ::pwtk::neb_refine_auto workflow (N.B. there is also a
# similar ::pwtk::neb_refine workflow);
#
# ::pwtk::neb_refine_auto refines the TS by taking the previous-NEB
# TS-1, TS, TS+1 images and performing NEB calculation by using more
# images from TS-1 to TS+1.
#
# N.B. PWTK prints the refined activation energy to stdout

neb_refine_auto -CI_scheme auto -CI_thr 0.035 N2O-Pd110-c2x2-3L.refined 5