neb+artn-N2OPd.pwtk

37f-neb+artn-N2OPd

37f-neb+artn-N2OPd

DESCRIPTION

This example shows how to refine with PWTK the NEB calculated activation energy and the transition state (TS) structure using the ARTn plugin.

The reaction considered is the dissociation of N2O on Pd(110).

The ::pwtk::auto_neb workflow is used, and the ARTn refinement is activated via the -artn option. The workflow consists of:

'no-CI' NEB with a reduced threshold
CI-NEB with CI_scheme = 'auto' using a tighter threshold
ARTn calculation to refine the NEB calculated TS

BEWARE

For this example, QE needs to be compiled with the ARTN plugin enabled.

EXAMPLE SOURCE FILE

neb+artn-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.
}

# this examples builds on 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

# NEB calculation with ARTn refinement is performed with "::pwtk::auto_neb -artn" workflow

auto_neb -noCI_thr 0.8 -CI_thr 0.05 -artn N2O-Pd110-c2x2-3L

TABLE OF CONTENTS

37f-neb+artn-N2OPd