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.


Banner

    Summary
     License
     Quick Start
    Software
     Running...
       Introduction
       Ensemble
        Bulk Si
       eam-NiAl
        Combo
        kpoint
        TB Band
      +NEB <-
       Dimer
     Developing
     Documentations
    Publications
    Wiki
      Mailinglist
    FAQ
     Other projects
    Links

   
Site search Web search


$Date: 2004/07/22 13:54:12 $ Home  
Copyright © 2004 Jeongnim Kim.