neb — A set of controlling parameters for NEB.
neb ::= (parameter*)
The neb element contains parameters defining control parameters for a neb.
Setting the internal parameters to run a Nudged-elastic-band simulation.
The following elements occur in simulation: parameter
Optional, the name of the neb.
Optional, the number of the innner images NEB use to find the saddle point. Default is 8.
Optional (1|0). The Default creates the images by interploating two end configurations.
Reserved, (fixed,free). The constratins on the end configurations. The Default is fixed.
The condition="free" is not implemented.
The list of parameters meaningful to neb for ohmms and related applications.
| name | meaning |
|---|---|
| spring | Spring constant for the nudged-band, default 0.5. |
This example shows how to set the neb parameters. Use interpolation between two ends.
<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>
</nebsim>