<?xml version="1.0"?>
<!--

       Copyright 2011 Peter Murray-Rust et. al.

       Licensed under the Apache License, Version 2.0 (the "License");
       you may not use this file except in compliance with the License.
       You may obtain a copy of the License at

           http://www.apache.org/licenses/LICENSE-2.0

       Unless required by applicable law or agreed to in writing, software
       distributed under the License is distributed on an "AS IS" BASIS,
       WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
       See the License for the specific language governing permissions and
       limitations under the License.

-->

<!--  <?xml-stylesheet href="dict2html.xsl" type="text/xsl"?> 
-->
<dictionary namespace="http://www.materialsgrid.org/castep/namespace"
	dictionaryPrefix="castep" title="CASTEP dictionary"
	xmlns="http://www.xml-cml.org/schema"
	xmlns:castep="http://www.materialsgrid.org/castep/namespace"
	xmlns:xsd="http://www.w3.org/2001/XMLSchema">

	<metadataList>
		<metadata name="dc:creator" content="Peter Murray-Rust" />
		<metadata name="dc:date" content="2006-01-25" />
		<metadata name="dc:description"
			content="tested against example file" />
		<metadata name="dc:description"
			content="metadata names added to dictionary" />
	</metadataList>
	<!-- Params -->

	<entry id="release" term="CASTEP Release">
		<annotation>
			<appinfo />
		</annotation>
		<definition>
			Distribution of CASTEP. Currently either Academic Release or
			Materials Studio.
		</definition>

		<description>
			<div class="dictDescription"
				xmlns="http://www.w3.org/1999/xhtml">
			</div>
		</description>
		<metadataList>
			<metadata name="dc:creator" content="Dan Wilson" />
			<metadata name="dc:date" content="14-NOV-2005" />
			<metadata name="dc:source" content="" />
		</metadataList>

	</entry>

	<entry id="version" term="CASTEP Version">
		<annotation>
			<appinfo />
		</annotation>
		<definition>
			CASTEP version number. It may be worth noting that with the
			F90 rewrite, the version numbers were reset! Now should now
			move in step with Materials Studio releases.
		</definition>
		<description></description>

		<metadataList>
			<metadata name="dc:creator" content="Dan Wilson" />
			<metadata name="dc:date" content="14-NOV-2005" />
			<metadata name="dc:source" content="" />
		</metadataList>
	</entry>

	<entry id="task" term="Task">
		<annotation>

			<appinfo />
		</annotation>
		<definition>
			Task of current calculation. eg. SINGLEPOINT,
			GEOMETRYOPTIMIZATION, MOLECULARDYNAMICS, OPTICS, PHONON,
			EFIELD, TRANSITIONSTATESEARCH, MAGRES
		</definition>
		<description>
			<div class="dictDescription"
				xmlns="http://www.w3.org/1999/xhtml">
			</div>
		</description>
		<metadataList>

			<metadata name="dc:creator" content="Dan Wilson" />
			<metadata name="dc:date" content="14-NOV-2005" />
			<metadata name="dc:source" content="" />
		</metadataList>
	</entry>

	<entry id="xcFunctional" term="Exchange-Correlation Functional">
		<annotation>
			<appinfo />

		</annotation>
		<definition>
			The approximation used for the exchange-correlation
			potential. eg. LDA, PW91, PBE, RPBE
		</definition>
		<description>
			<div class="dictDescription"
				xmlns="http://www.w3.org/1999/xhtml">
			</div>
		</description>
		<metadataList>
			<metadata name="dc:creator" content="Dan Wilson" />

			<metadata name="dc:date" content="14-NOV-2005" />
			<metadata name="dc:source" content="" />
		</metadataList>
	</entry>

	<entry id="basisPrecision" term="Basis Set Precision">
		<annotation>
			<appinfo />
		</annotation>

		<definition>
			The quality of the basis set, as determined by values in the
			pseudopotential file(s). eg. COARSE, MEDIUM, FINE. Either
			this term, or 'cutoff' (see below) must exist, but not both.
		</definition>
		<description>
			<div class="dictDescription"
				xmlns="http://www.w3.org/1999/xhtml">
			</div>
		</description>
		<metadataList>
			<metadata name="dc:creator" content="Dan Wilson" />
			<metadata name="dc:date" content="14-NOV-2005" />

			<metadata name="dc:source" content="" />
		</metadataList>
	</entry>

	<entry id="cutoff" term="Basis Set Cutoff Energy">
		<annotation>
			<appinfo />
		</annotation>
		<definition>
			The quality of the plane wave basis set, quoted as the
			maximum allowed kinetic energy of a component wave
		</definition>

		<description>
			<div class="dictDescription"
				xmlns="http://www.w3.org/1999/xhtml">
			</div>
		</description>
		<metadataList>
			<metadata name="dc:creator" content="Dan Wilson" />
			<metadata name="dc:date" content="14-NOV-2005" />
			<metadata name="dc:source" content="" />
		</metadataList>

	</entry>

	<entry id="nElectrons" term="Number of Electrons">
		<annotation>
			<appinfo />
		</annotation>
		<definition>The number of electrons in the system</definition>
		<description>
			<div class="dictDescription"
				xmlns="http://www.w3.org/1999/xhtml">

			</div>
		</description>
		<metadataList>
			<metadata name="dc:creator" content="Dan Wilson" />
			<metadata name="dc:date" content="14-NOV-2005" />
			<metadata name="dc:source" content="" />
		</metadataList>
	</entry>

	<entry id="netCharge" term="Net Charge">
		<annotation>
			<appinfo />
		</annotation>
		<definition>Net charge of the system</definition>
		<description>
			<div class="dictDescription"
				xmlns="http://www.w3.org/1999/xhtml">
			</div>

		</description>
		<metadataList>
			<metadata name="dc:creator" content="Dan Wilson" />
			<metadata name="dc:date" content="14-NOV-2005" />
			<metadata name="dc:source" content="" />
		</metadataList>
	</entry>

	<entry id="netSpin" term="Net Spin">

		<annotation>
			<appinfo />
		</annotation>
		<definition>Net Spin of System</definition>
		<description>
			<div class="dictDescription"
				xmlns="http://www.w3.org/1999/xhtml">
			</div>
		</description>

		<metadataList>
			<metadata name="dc:creator" content="Dan Wilson" />
			<metadata name="dc:date" content="14-NOV-2005" />
			<metadata name="dc:source" content="" />
		</metadataList>
	</entry>

	<entry id="fixSpin" term="Fixed Spin">
		<annotation>

			<appinfo />
		</annotation>
		<definition>
			Is the spin fixed or variable? Logical value
		</definition>
		<description>
			<div class="dictDescription"
				xmlns="http://www.w3.org/1999/xhtml">
			</div>
		</description>
		<metadataList>

			<metadata name="dc:creator" content="Dan Wilson" />
			<metadata name="dc:date" content="14-NOV-2005" />
			<metadata name="dc:source" content="" />
		</metadataList>
	</entry>

	<entry id="fixOcc" term="Fixed Occupancy">
		<annotation>
			<appinfo />

		</annotation>
		<definition>
			Is the occupancy fixed? Do we know the material is an
			insulator? Logical value.
		</definition>
		<description>
			<div class="dictDescription"
				xmlns="http://www.w3.org/1999/xhtml">
			</div>
		</description>
		<metadataList>
			<metadata name="dc:creator" content="Dan Wilson" />

			<metadata name="dc:date" content="14-NOV-2005" />
			<metadata name="dc:source" content="" />
		</metadataList>
	</entry>

	<entry id="metalsMethod" term="Metals Method">
		<annotation>
			<appinfo />
		</annotation>

		<definition>
			This determines the method used in calculations on metals.
			eg. None, DM (Density Mixing), EDFT (Ensemble DFT). Only
			available if fixOcc is false.
		</definition>
		<description>
			<div class="dictDescription"
				xmlns="http://www.w3.org/1999/xhtml">
			</div>
		</description>
		<metadataList>
			<metadata name="dc:creator" content="Dan Wilson" />
			<metadata name="dc:date" content="14-NOV-2005" />

			<metadata name="dc:source" content="" />
		</metadataList>
	</entry>

	<entry id="geomMethod" term="Geometry Optimization Method">
		<annotation>
			<appinfo />
		</annotation>
		<definition>
			The method to use for geometry optimization. eg. BFGS,
			DampedMD, Delocalized
		</definition>

		<description>
			<div class="dictDescription"
				xmlns="http://www.w3.org/1999/xhtml">
			</div>
		</description>
		<metadataList>
			<metadata name="dc:creator" content="Dan Wilson" />
			<metadata name="dc:date" content="14-NOV-2005" />
			<metadata name="dc:source" content="" />
		</metadataList>

	</entry>

	<!-- Cell details -->
	<entry id="pspFile" term="Pseudopotential Files">
		<annotation>
			<appinfo />
		</annotation>
		<definition>
			Files used for pseudopotentials, assumed from standard
			Accelrys library.
		</definition>
		<description>

			<div class="dictDescription"
				xmlns="http://www.w3.org/1999/xhtml">
			</div>
		</description>
		<metadataList>
			<metadata name="dc:creator" content="Dan Wilson" />
			<metadata name="dc:date" content="14-NOV-2005" />
			<metadata name="dc:source" content="" />
		</metadataList>
	</entry>

	<entry id="ucell" term="Unit Cell">
		<annotation>
			<appinfo />
		</annotation>
		<definition>The system unit cell</definition>
		<description>
			<div class="dictDescription"
				xmlns="http://www.w3.org/1999/xhtml">
			</div>

		</description>
		<metadataList>
			<metadata name="dc:creator" content="Dan Wilson" />
			<metadata name="dc:date" content="14-NOV-2005" />
			<metadata name="dc:source" content="" />
		</metadataList>
	</entry>

	<!-- Output -->

	<entry id="Etot" term="Total Energy">
		<annotation>
			<appinfo />
		</annotation>
		<definition>Total energy of the system</definition>
		<description>
			<div class="dictDescription"
				xmlns="http://www.w3.org/1999/xhtml">
			</div>
		</description>

		<metadataList>
			<metadata name="dc:creator" content="Dan Wilson" />
			<metadata name="dc:date" content="14-NOV-2005" />
			<metadata name="dc:source" content="" />
		</metadataList>
	</entry>

	<entry id="totalTime" term="Total Time">
		<annotation>

			<appinfo />
		</annotation>
		<definition>Total time taken for calcultion.</definition>
		<description>
			<div class="dictDescription"
				xmlns="http://www.w3.org/1999/xhtml">
			</div>
		</description>
		<metadataList>

			<metadata name="dc:creator" content="Dan Wilson" />
			<metadata name="dc:date" content="14-NOV-2005" />
			<metadata name="dc:source" content="" />
		</metadataList>
	</entry>

	<!-- need editing -->

	<entry id="stress" />

	<!-- metadata -->
	<entry id="filename" />
	<entry id="user" />
	<entry id="date" />
	<entry id="host" />
	<entry id="title" />
	<entry id="geomConv" />

</dictionary>
