nebsim
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Name

nebsim — An execution of Nudged-Elastic-Band simulations

Synopsis

Content Model

nebsim ::= (neb?,
particlesets?,
potential?,
ensemble?,
loop*)

Description

The nebsim element holds information about a NEB simulation.

Processing expectations

Initialize the particle set, Hamiltonian and propagator to find a sadlle point between two local minima by Nudged-elastic-band methods.

Parents

process

Children

The following elements occur in simulation: neb, particlesets, potential, ensemble, loop

Attributes

None

Implementation details

The nebsim element forms a unit of a NEB simulation to find a saddle point. Within a nebsim element, the potential and ensemble are uniquely defined and they operate on a particle set. The ensemble is a relaxation method for each step.

Examples

This example shows how to find the saddle point for a vacancy jump. 

  <nebsim>
    <neb name="plain" interpolate="1" condition="fixed" images="12">
       <parameter name="spring">0.5</parameter>
    </neb>
    <particlesets>
      <particleset name="left" src="Vac64.A.xml"/>
      <particleset name="right" src="Vac64.B.xml"/>
    </particlesets>
    <potential name="SW"/>
    <ensemble name="sdmin"/>
    <loop blocks="1" steps="1000"/>
  </nebsim>
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