TABLE OF CONTENTS

36a-neb-N2OPd

DESCRIPTION

This examples 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

neb-N2OPd.pwtk

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