TABLE OF CONTENTS
37a-neb-N2OPd
DESCRIPTION
This example shows how to make a NEB calculation with PWTK for dissociation of N2O on Pd(110).
The ::pwtk::auto_neb workflow is used, which first performs the 'no-CI' neb.x calculation up to a given reduced threshold and then CI-NEB is performed with CI_scheme = 'auto' using a full-precision threshold.
EXAMPLE SOURCE FILE
SOURCE
# input data for N2O/Pd(110) is imported from N2OPd.pwtk with ::pwtk::import import N2OPd.pwtk # activate the relaxation of the first and last images PATH { first_last_opt = .true. } # the NEB calculation is performed with the ::pwtk::auto_neb workflow, # consisting of preliminary no-CI calculation followed by CI calculation auto_neb -noCI_thr 0.8 -CI_thr 0.05 N2O-Pd110-c2x2-3L