Examples for NEB simulations

The examples in neb how how to find a sadlle point between two connected configurations with Nudged-elastic-band method. Using SW potential for a vacancy hopping.

Table 1. The files listed in neb package.

filename class comment
neb-run.pl script

A perl script to run the test.
Vac64.A.xml particleset

Contains a start configuration.
Vac64.B.xml particleset

Contains a end configuration.
neb-sw.xml ohmmsapp

A main xml file to perform NEB simulation for a vacancy jump.

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Copyright © 2004 Jeongnim Kim.