potential
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Name

potential — A model Hamiltonian.

Synopsis

Content Model

potential ::= 
(kpoint?,
parameter*)

Description

The potential element contains parameters defining control parameters for a potential.

Processing expectations

Create a Hamiltonian to describe the interactions between the entities of the particle sets.

Parents

mdsim

Children

The following elements occur in simulation: kpoint, filename, parameter

Attributes

name

Required, the name of the potential.

class

Optional, the type of potential: classical | quantum. Typically, the name attribute is sufficient to determine the class.

condition

Reserved.

moreinfo

Optional, details of the model, source, version etc.

role

Reserved.

Implementation details

The list of names meaningful to potential for ohmms and related applications.

namemeaningreferences
swStillinger-Weber potential for Si. 
MEAMModified Embedded-Atom method. 

Examples

This example shows how to set the potential to an empirical TB potential to obtain a total energy using 2x2x2 k-point mesh. 

  <potential name="tb" class="quantum">
     <kpoint datatype="auto">
        <parameter name="grid"> 2 2 2 </parameter>
     </kpoint>
     <filename> TBPARAM.Si.abc.std </filename>
  </potential>
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