Examples for Dimer simulations

The examples in dimer show how to find a saddle point using dimer method by G. Henkelman and H. Jónsson, "A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives", J. Chem. Phys., 111, 7010 (1999). Note that dimer method is an experimental version and disabled by default.

Table 1. The files listed in dimer package.

filename class comment
dimer-run.pl script

A perl script to run the test.

Vac64.A.xml particleset

Contains a start configuration.

MEAMPOT.Si potential

Contains the parameters for MEAM Si potential.

dimer-meam.xml ohmmsapp

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


   
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