TABLE OF CONTENTS

36b-flo-N2OPd

DESCRIPTION

How to make a FLO calculation for dissociation of N2O on Pd(110).

FLO stands for "First Last Optimized" and is a path-type transition-state calculation (neb or smd), where the first and last images are first optimized with pw.x and only then the neb.x calculation is performed using the so-optimized first and last images. In contrast, "first_last_opt = .true." of neb.x relaxes the first and last images during the PATH minimization.

For some cases, FLO may be more faster then "first_last_opt = .true."

EXAMPLE SOURCE FILE

flo-N2OPd.pwtk

SOURCE

# input data for N2O/Pd(110) is imported from N2OPd.pwtk with ::pwtk::import
import N2OPd.pwtk


# ::pwtk::flo::run uses the plain ::pwtk::runNEB command. Let's use
# the superior ::pwtk::auto_neb workflow instead, which is also used
# by neb-N2OPd.pwtk. This can be achieved with ::pwtk::treatrun, with
# which we instruct PWTK to use ::pwtk::auto_neb instead of ::pwtk::runNEB

treatrun runNEB {
    auto_neb -noCI_thr 0.8 -CI_thr 0.05
}
    
# the FLO workflow is run with ::pwtk::flo_run (or ::pwtk::flo::run)
flo_run flo.N2O-Pd110-c2x2-3L