TABLE OF CONTENTS
NEB
DESCRIPTION
Several commands for refining and making NEB calculations easier, faster, and more convenient.
Simple composite workflows:
- ::pwtk::auto_neb -- composite no-CI + auto-CI NEB calculation
- ::pwtk::manual_neb -- composite no-CI + manual-CI NEB calculation
- ::pwtk::flo::run -- NEB preceded by the pw.x relax calculation of the first and the last images
Workflows for refining NEB calculations:
Workflows for speeding-up NEB calculations:
Plotting NEB calculated minimum-energy path (MEP):
There are also several routines for manipulating neb.x input and path files (e.g., facilitating the assembling of images). See: