<?xml version="1.0" encoding="UTF-8" ?>
<!--

       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="display.xsl" type="text/xsl" ?>-->
<cml 
 xmlns="http://www.xml-cml.org/schema"
 xsi:schemaLocation="http://www.xml-cml.org/schema ../../schema.xsd"
 xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
 xmlns:units="http://www.xml-cml.org/units/units"
 xmlns:atomic="http://www.xml-cml.org/units/atomic"
 xmlns:siUnits="http://www.xml-cml.org/units/siUnits"
 xmlns:castep="http://www.materialsgrid.org/castep/namespace"
 xmlns:cml="http://www.xml-cml.org/dict/cmlDict"
 xmlns:dc="http://purl.org/dc/elements/1.1/"
 >
 <metadata name="castep:filename" content="calcite.xml" />
 <metadata name="castep:user" content="dan" />
 <metadata name="dc:date" content="20060124" />
 <metadata name="castep:host" content="iolith" />
 <metadata name="castep:version" content="4.000" />
 <metadata name="castep:release" content="Academic" />
 <metadata name="castep:title" content="CASTEP calculation from Materials Studio" />
<!--             I N P U T    P A R A M E T E R S           -->
 <parameterList id="input" title="Input Parameters">
  <parameter name="Task" dictRef="castep:task" value="GEOMETRYOPTIMIZATION" />
  <parameter dictRef="castep:xcFunctional" value="PBE" />
  <parameter dictRef="castep:basisPrecision" value="MEDIUM" />
  <parameter dictRef="castep:cutoff">
   <scalar units="units:ev">300.000
   </scalar>
  </parameter>
  <parameter name="Number of Electrons" dictRef="castep:nElectrons" value="64" />
  <parameter name="Net Charge" dictRef="castep:netCharge" value=" 0" />
  <parameter name="Net Spin" dictRef="castep:netSpin" value=" 0" />
  <parameter name="Spin Polarized" dictRef="castep:spinPolarized" value="false" />
  <parameter name="Number of Bands" dictRef="castep:nBands" value="32" />
  <parameter name="Fix Occupancy" dictRef="castep:fixOcc" value="true" />
  <parameter name="MetalsMethod" dictRef="castep:metalsMethod" value="DM" />
  <parameter name="Geom Method" dictRef="castep:geomMethod" value="BFGS" />
 </parameterList>
 <parameterList id="pspots" title="Pseudopotential Files">
  <parameter name="PSPFile" dictRef="castep:pspFile" value="C_00PBE.usp" />
  <parameter name="PSPFile" dictRef="castep:pspFile" value="O_00PBE.usp" />
  <parameter name="PSPFile" dictRef="castep:pspFile" value="Ca_00PBE.usp" />
 </parameterList>
 <kpointList title="k-Point List" dictRef="castep:kpoint">
  <kpoint id="kpt1" weight="0.0740741">0.333333 0.333333 0.333333
  </kpoint>
  <kpoint id="kpt2" weight="0.2222222">0.333333 0.333333 0.000000
  </kpoint>
  <kpoint id="kpt3" weight="0.2222222">0.333333 0.333333 -0.333333
  </kpoint>
  <kpoint id="kpt4" weight="0.2222222">0.333333 0.000000 0.000000
  </kpoint>
  <kpoint id="kpt5" weight="0.2222222">0.333333 0.000000 -0.333333
  </kpoint>
  <kpoint id="kpt6" weight="0.0370370">0.000000 0.000000 0.000000
  </kpoint>
 </kpointList>
 <module title="Initial System">
  <molecule>
   <atomArray>
    <atom elementType="C" id="a1" xFract="0.250000" yFract="0.250000"
     zFract="0.250000" />
    <atom elementType="C" id="a2" xFract="-0.250000" yFract="-0.250000"
     zFract="-0.250000" />
    <atom elementType="O" id="a3" xFract="0.507062" yFract="-0.007062"
     zFract="0.250000" />
    <atom elementType="O" id="a4" xFract="0.250000" yFract="0.507062"
     zFract="-0.007062" />
    <atom elementType="O" id="a5" xFract="-0.007062" yFract="0.250000"
     zFract="0.507062" />
    <atom elementType="O" id="a6" xFract="-0.507062" yFract="0.007062"
     zFract="-0.250000" />
    <atom elementType="O" id="a7" xFract="-0.250000" yFract="-0.507062"
     zFract="0.007062" />
    <atom elementType="O" id="a8" xFract="0.007062" yFract="-0.250000"
     zFract="-0.507062" />
    <atom elementType="Ca" id="a9" xFract="0.000000" yFract="0.000000"
     zFract="0.000000" />
    <atom elementType="Ca" id="a10" xFract="0.500000" yFract="0.500000"
     zFract="0.500000" />
   </atomArray>
  </molecule>
  <crystal id="struct" dictRef="castep:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">6.450049
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">6.450049
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">6.450049
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha" units="units:deg">46.187747
   </scalar>
   <scalar title="beta" dictRef="cml:beta" units="units:deg">46.187747
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma" units="units:deg">46.187747
   </scalar>
  </crystal>
 </module>
<!--       G E O M E T R Y    O P T I M I Z A T I O N      -->
 <metadata name="castep:geomConv" content="true" />
 <module title="Final System">
  <molecule>
   <atomArray>
    <atom elementType="C" id="a1" xFract="0.250000" yFract="0.250000"
     zFract="0.250000" />
    <atom elementType="C" id="a2" xFract="-0.250000" yFract="-0.250000"
     zFract="-0.250000" />
    <atom elementType="O" id="a3" xFract="0.507763" yFract="-0.007763"
     zFract="0.250000" />
    <atom elementType="O" id="a4" xFract="0.250000" yFract="0.507763"
     zFract="-0.007763" />
    <atom elementType="O" id="a5" xFract="-0.007763" yFract="0.250000"
     zFract="0.507763" />
    <atom elementType="O" id="a6" xFract="-0.507763" yFract="0.007763"
     zFract="-0.250000" />
    <atom elementType="O" id="a7" xFract="-0.250000" yFract="-0.507763"
     zFract="0.007763" />
    <atom elementType="O" id="a8" xFract="0.007763" yFract="-0.250000"
     zFract="-0.507763" />
    <atom elementType="Ca" id="a9" xFract="0.000000" yFract="0.000000"
     zFract="0.000000" />
    <atom elementType="Ca" id="a10" xFract="0.500000" yFract="0.500000"
     zFract="0.500000" />
   </atomArray>
  </molecule>
  <crystal id="struct" dictRef="castep:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">6.686258
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">6.686258
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">6.686258
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha" units="units:deg">44.531023
   </scalar>
   <scalar title="beta" dictRef="cml:beta" units="units:deg">44.531023
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma" units="units:deg">44.531023
   </scalar>
  </crystal>
 </module>
<!--              P R O P E R T I E S                      -->
 <propertyList id="pl0023" title="Final Properties">
  <property id="totalEnergy" title="Total Energy" dictRef="castep:Etot">
   <scalar units="units:ev">-4.94191728E+003
   </scalar>
  </property>
  <property id="finalStress" title="Final Stress Tensor" dictRef="castep:stress">
   <matrix units="units:gpa" columns="3" rows="3" dataType="xsd:double">
   -0.012139 0.000000 0.000000 0.000000 -0.012139 0.000000 0.000000 0.000000
   -0.014096
   </matrix>
  </property>
 </propertyList>
 <metadata name="castep:totalTime" content="900.47" convention="siUnits:s" />
</cml> 