<?xml version="1.0" encoding="UTF-8"?>
<?xml-stylesheet href="http://www.eminerals.org/XSLT/display.xsl" type="text/xsl" ?>
<cml xmlns="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:dc="http://purl.org/dc/elements/1.1/title" xmlns:siesta="http://www.uam.es/siesta/namespace" xmlns:siestaUnits="http://www.uam.es/siesta/namespace/units" xmlns:eMinerals="http://www.eminerals.org/namespace">
 <metadata name="eMinerals:cmlSubsetVersion" content="0.9"/>
 <metadata name="dc:contributor" content="xmlf90 v1.99"/>
 <metadataList>
  <metadata name="siesta:Program" content="Siesta"/>
  <metadata name="siesta:Version" content="siesta-2.0-release"/>
  <metadata name="siesta:Arch" content="i686-pc-linux-gnu--Nag"/>
  <metadata name="siesta:Flags" content="f95 -g -mismatch -kind=byte -dcfuns -gline -C=all"/>
  <metadata name="siesta:StartTime" content="2006-03-20T19-50-16"/>
  <metadata name="siesta:Mode" content="Serial"/>
  <metadata name="siesta:Nodes" content="1"/>
  <metadata name="siesta:NetCDF" content="false"/>
 </metadataList>
 <parameterList title="Input Parameters">
  <parameter name="SystemName" dictRef="siesta:sname" value="Water molecule"/>
  <parameter name="SystemLabel" dictRef="siesta:slabel" value="h2o"/>
  <parameter name="LongOutput" dictRef="siesta:verbosity" value="false"/>
  <parameter name="NumberOfSpecies" dictRef="siesta:ns" value="2"/>
  <parameter name="WriteDenChar" value="false"/>
  <parameter name="WriteMullikenPop" value="0"/>
  <parameter name="MeshCutOff" dictRef="siesta:g2max">
   <scalar units="siestaUnits:Ry">50.0000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="NetCharge" dictRef="siesta:NetCharge">
   <scalar units="siestaUnits:e__">0.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MaxSCFIterations" dictRef="siesta:maxscf" value="50"/>
  <parameter name="DM.NumberPulay" dictRef="siesta:maxsav" value="0"/>
  <parameter name="DM.NumberBroyden" dictRef="siesta:broyden_maxit" value="0"/>
  <parameter name="DM.MixSCF1" dictRef="siesta:mix" value="false"/>
  <parameter name="DM.PulayOnFile" dictRef="siesta:pulfile" value="false"/>
  <parameter name="DM.MixingWeight" dictRef="siesta:wmix">
   <scalar>0.250000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="DM.OccupancyTolerance" dictRef="siesta:occtol">
   <scalar>0.100000000000E-11                                                                                  
   </scalar>
  </parameter>
  <parameter name="DM.NumberKick" dictRef="siesta:nkick" value="0"/>
  <parameter name="DM.KickMixingWeight" dictRef="siesta:wmixkick">
   <scalar>0.500000000000                                                                                      
   </scalar>
  </parameter>
  <parameter name="DM.Tolerance" dictRef="siesta:dDtol">
   <scalar>0.100000000000E-03                                                                                  
   </scalar>
  </parameter>
  <parameter name="DM.RequireEnergyConvergence" dictRef="siesta:ReqEnergyConv" value="false"/>
  <parameter name="DM.EnergyTolerance" dictRef="siesta:dEtol">
   <scalar>0.734980670008E-05                                                                                  
   </scalar>
  </parameter>
  <parameter name="DM.UseSaveDM" dictRef="siesta:usesavedm" value="false"/>
  <parameter name="NeglNonOverlapInt" dictRef="siesta:negl" value="false"/>
  <parameter name="SolutionMethod" dictRef="siesta:SCFmethod" value="diagon"/>
  <parameter name="Diag.DivideAndConquer" dictRef="siesta:DaC" value="true"/>
  <parameter name="Diag.Memory" dictRef="siesta:MemoryFactor">
   <scalar>1.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="ElectronicTemperature" dictRef="siesta:etemp">
   <scalar units="siestaUnits:Ry">0.190000000000E-02                                                                                  
   </scalar>
  </parameter>
  <parameter name="FixSpin" dictRef="siesta:fixspin" value="false"/>
  <parameter name="TotalSpin" dictRef="siesta:ts">
   <scalar>0.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MD.TypeOfRun" value="Verlet"/>
  <parameter name="MD.InitialTimeStep" value="1"/>
  <parameter name="MD.FinalTimeStep" value="1"/>
  <parameter name="MD.LengthTimeStep">
   <scalar units="siestaUnits:fs">1.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MD.InitialTemperature">
   <scalar units="siestaUnits:K">0.00000000000                                                                                       
   </scalar>
  </parameter>
  <parameter name="MD.Quench" value="false"/>
  <parameter name="MD.BulkModulus">
   <scalar units="siestaUnits:Ry_Bohr__3">0.679773000000E-02                                                                                  
   </scalar>
  </parameter>
 </parameterList>
 <module title="Initial System">
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e001" x3="0.000000" y3="0.000000" z3="0.000000"/>
    <atom elementType="H" id="a2" ref="siesta:e002" x3="0.757000" y3="0.586000" z3="0.000000"/>
    <atom elementType="H" id="a3" ref="siesta:e002" x3="-0.757000" y3="0.586000" z3="0.000000"/>
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
   13.7693294473                                                                                       
   0.00000000000                                                                                       
   0.00000000000                                                                                       
   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
   0.00000000000                                                                                       
   10.8601702120                                                                                       
   0.00000000000                                                                                       
   </latticeVector>
   <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">
   0.00000000000                                                                                       
   0.00000000000                                                                                       
   10.6221783051                                                                                       
   </latticeVector>
  </lattice>
  <property dictRef="siesta:shape">
   <scalar>molecule
   </scalar>
  </property>
 </module>
 <module dictRef="MD" role="step" serial="1">
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e001" x3="0.000000" y3="0.000000" z3="0.000000"/>
    <atom elementType="H" id="a2" ref="siesta:e002" x3="0.757000" y3="0.586000" z3="0.000000"/>
    <atom elementType="H" id="a3" ref="siesta:e002" x3="-0.757000" y3="0.586000" z3="0.000000"/>
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
   7.28641244894                                                                                       
   0.00000000000                                                                                       
   0.00000000000                                                                                       
   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
   0.00000000000                                                                                       
   5.74695229226                                                                                       
   0.00000000000                                                                                       
   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
   0.00000000000                                                                                       
   0.00000000000                                                                                       
   5.62101244894                                                                                       
   </latticeVector>
  </lattice>
  <crystal title="Lattice Parameters">
   <scalar title="a" dictRef="cml:a" units="units:angstrom">
   7.286412                                                                                            
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:angstrom">
   5.746952                                                                                            
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:angstrom">
   5.621012                                                                                            
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha" units="units:degree">90.000000                                                                                           
   </scalar>
   <scalar title="beta" dictRef="cml:beta" units="units:degree">90.000000                                                                                           
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma" units="units:degree">90.000000                                                                                           
   </scalar>
  </crystal>
  <module dictRef="SCF" role="step" serial="1">
   <propertyList>
    <property title="Mesh" dictRef="siesta:ntm">
     <array size="3" dataType="xsd:integer">32 30 24
     </array>
    </property>
    <property title="Requested Cut-Off" dictRef="siesta:g2max">
     <scalar dataType="xsd:double" units="siestaUnits:Ry">50.0000
     </scalar>
    </property>
    <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
     <scalar dataType="xsd:double" units="siestaUnits:Ry">50.3843
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Energy Decomposition">
    <property dictRef="siesta:Eions">
     <scalar dataType="xsd:double" units="siestaUnits:eV">815.854478                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Ena">
     <scalar dataType="xsd:double" units="siestaUnits:eV">175.154321                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Ekin">
     <scalar dataType="xsd:double" units="siestaUnits:eV">341.667405                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:Enl">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-52.736757                                                                                          
     </scalar>
    </property>
    <property dictRef="siesta:DEna">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.000001                                                                                           
     </scalar>
    </property>
    <property dictRef="siesta:DUscf">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:DUext">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Exc">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-109.951257                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:Ecorrec">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Emad">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:Ekinion">
     <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
     </scalar>
    </property>
    <property dictRef="siesta:EharrsK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-466.430388                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:EtotK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-461.720767                                                                                         
     </scalar>
    </property>
    <property dictRef="siesta:FreeEK">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-461.720767                                                                                         
     </scalar>
    </property>
   </propertyList>
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-466.4303885                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-461.7207670                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-4.2475200                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="2">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-466.8703788                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.2426105                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-0.1473581                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="3">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.9265641                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.4656875                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.5861650                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="4">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8473753                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.5657807                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-1.9934426                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="5">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8398294                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.6347506                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.1115773                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="6">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8389845                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.6858421                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.1447335                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="7">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8388875                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.7241289                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.1530662                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="8">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8388705                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.7528248                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.1545092                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="9">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8388541                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.7743277                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.1542932                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="10">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8388422                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.7904506                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.1538398                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="11">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8388270                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8025346                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.1534766                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="12">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8388056                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8115869                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.1532439                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="13">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8388236                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8184098                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.1530979                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="14">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8388676                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8235574                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.1530143                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="15">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8387981                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8273155                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.1529868                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="16">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8388245                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8302126                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.1529611                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="17">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8387957                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8323368                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.1529538                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="18">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8388083                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8339641                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.1529524                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="19">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8388469                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8352138                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.1529462                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="20">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8388382                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8361134                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.1529524                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="21">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8388385                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8367948                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.1529537                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="22">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8388680                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-465.8373353                                                                                        
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar dataType="xsd:double" units="siestaUnits:eV">-2.1529522                                                                                          
     </scalar>
    </property>
   </propertyList>
  </module>
  <module dictRef="SCF" role="step" serial="23"/>
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-465.837687                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:E_KS_egg">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-465.837687                                                                                         
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="siestaUnits:evpa" columns="3" rows="3" dataType="xsd:double">
    -0.000                                                                                              
    -0.507                                                                                              
    0.000                                                                                               
    0.721                                                                                               
    0.281                                                                                               
    0.000                                                                                               
    -0.721                                                                                              
    0.281                                                                                               
    0.000                                                                                               
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.000                                                                                              
    0.002                                                                                               
    0.000                                                                                               
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar dataType="xsd:double">0.0280
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar dataType="xsd:double">0.0156
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar dataType="xsd:double">0.0280
    </scalar>
   </property>
  </propertyList>
  <property dictRef="siesta:stress">
   <matrix columns="3" rows="3" dataType="xsd:double"> -0.001                                                                                              
   -0.000                                                                                              
   0.000                                                                                               
   -0.000                                                                                              
   -0.000                                                                                              
   -0.000                                                                                              
   0.000                                                                                               
   -0.000                                                                                              
   0.001                                                                                               
   </matrix>
  </property>
  <property title="Pressure (Static)" dictRef="siesta:psol">
   <scalar dataType="xsd:double">0.0000
   </scalar>
  </property>
  <property dictRef="siesta:tstress">
   <matrix columns="3" rows="3" dataType="xsd:double"> -0.001                                                                                              
   -0.000                                                                                              
   0.000                                                                                               
   -0.000                                                                                              
   -0.000                                                                                              
   -0.000                                                                                              
   0.000                                                                                               
   -0.000                                                                                              
   0.001                                                                                               
   </matrix>
  </property>
  <property title="Pressure (Total)" dictRef="siesta:tpsol">
   <scalar dataType="xsd:double">0.0000
   </scalar>
  </property>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e001" x3="-0.000000" y3="-0.000152" z3="0.000000"/>
    <atom elementType="H" id="a2" ref="siesta:e002" x3="0.760419" y3="0.587331" z3="0.000000"/>
    <atom elementType="H" id="a3" ref="siesta:e002" x3="-0.760419" y3="0.587331" z3="0.000000"/>
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
   7.28641244894                                                                                       
   0.00000000000                                                                                       
   0.00000000000                                                                                       
   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
   0.00000000000                                                                                       
   5.74695229226                                                                                       
   0.00000000000                                                                                       
   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
   0.00000000000                                                                                       
   0.00000000000                                                                                       
   5.62101244894                                                                                       
   </latticeVector>
  </lattice>
 </module>
 <module title="Finalization">
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e001" x3="-0.000000" y3="-0.000152" z3="0.000000"/>
    <atom elementType="H" id="a2" ref="siesta:e002" x3="0.760419" y3="0.587331" z3="0.000000"/>
    <atom elementType="H" id="a3" ref="siesta:e002" x3="-0.760419" y3="0.587331" z3="0.000000"/>
   </atomArray>
  </molecule>
  <lattice dictRef="siesta:ucell">
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
   7.28641244894                                                                                       
   0.00000000000                                                                                       
   0.00000000000                                                                                       
   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
   0.00000000000                                                                                       
   5.74695229226                                                                                       
   0.00000000000                                                                                       
   </latticeVector>
   <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">
   0.00000000000                                                                                       
   0.00000000000                                                                                       
   5.62101244894                                                                                       
   </latticeVector>
  </lattice>
  <propertyList title="Eigenvalues">
   <property title="Fermi Energy" dictRef="siesta:E_Fermi">
    <scalar dataType="xsd:double" units="siestaUnits:ev">-2.15295                                                                                            
    </scalar>
   </property>
   <property title="Number of k-points" dictRef="siesta:nkpoints">
    <scalar dataType="xsd:integer">1
    </scalar>
   </property>
  </propertyList>
  <bandList>
   <band kpoint="0.0000000 0.0000000 0.0000000" weight="1.00000000000">
    <array size="23" dataType="xsd:double">-1.818                                                                                              
    -0.933                                                                                              
    -0.640                                                                                              
    -0.458                                                                                              
    0.123                                                                                               
    0.301                                                                                               
    0.724                                                                                               
    0.849                                                                                               
    0.901                                                                                               
    0.981                                                                                               
    1.079                                                                                               
    1.614                                                                                               
    1.780                                                                                               
    2.000                                                                                               
    2.106                                                                                               
    2.366                                                                                               
    3.146                                                                                               
    3.156                                                                                               
    3.392                                                                                               
    3.589                                                                                               
    3.667                                                                                               
    5.192                                                                                               
    7.069                                                                                               
    </array>
   </band>
  </bandList>
  <propertyList title="Energy Decomposition">
   <property dictRef="siesta:Eions">
    <scalar dataType="xsd:double" units="siestaUnits:eV">815.854478                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Ena">
    <scalar dataType="xsd:double" units="siestaUnits:eV">175.154321                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">350.784785                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Enl">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-61.958734                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:DEna">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-1.777972                                                                                           
    </scalar>
   </property>
   <property dictRef="siesta:DUscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.727286                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:DUext">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Exc">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-112.912895                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:Ecorrec">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Emad">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Ekinion">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:EharrsK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-465.838868                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:EtotK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-465.837687                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:FreeEK">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-465.837687                                                                                         
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Final Energy">
   <property dictRef="siesta:Ekin">
    <scalar dataType="xsd:double" units="siestaUnits:eV">350.784785                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Uscf">
    <scalar dataType="xsd:double" units="siestaUnits:eV">382.616672                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:DUext">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Exc">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-112.912895                                                                                         
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-1072.820379                                                                                        
    </scalar>
   </property>
   <property dictRef="siesta:I-I">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-13.505871                                                                                          
    </scalar>
   </property>
   <property dictRef="siesta:Ekinion">
    <scalar dataType="xsd:double" units="siestaUnits:eV">0.000000                                                                                            
    </scalar>
   </property>
   <property dictRef="siesta:Etot">
    <scalar dataType="xsd:double" units="siestaUnits:eV">-465.837687                                                                                         
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Force Summary">
   <property dictRef="siesta:forces">
    <matrix units="siestaUnits:evpa" columns="3" rows="3" dataType="xsd:double">
    -0.000                                                                                              
    -0.507                                                                                              
    0.000                                                                                               
    0.721                                                                                               
    0.281                                                                                               
    0.000                                                                                               
    -0.721                                                                                              
    0.281                                                                                               
    0.000                                                                                               
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array units="siestaUnits:evpa" size="3" dataType="xsd:double">-0.000                                                                                              
    0.055                                                                                               
    0.000                                                                                               
    </array>
   </property>
  </propertyList>
  <property dictRef="siesta:stress">
   <matrix units="siestaUnits:eV_Ang__3" columns="3" rows="3" dataType="xsd:double"> -0.013                                                                                              
   -0.000                                                                                              
   0.000                                                                                               
   -0.000                                                                                              
   -0.002                                                                                              
   -0.000                                                                                              
   0.000                                                                                               
   -0.000                                                                                              
   0.014                                                                                               
   </matrix>
  </property>
  <propertyList title="Final Pressure">
   <property title="cell volume" dictRef="siesta:cellvol">
    <scalar dataType="xsd:double" units="siestaUnits:Ang__3">235.3780
    </scalar>
   </property>
   <property title="Pressure of Solid" dictRef="siesta:pressSol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">0.5040
    </scalar>
   </property>
   <property title="Pressure of Molecule" dictRef="siesta:pressMol">
    <scalar dataType="xsd:double" units="siestaUnits:kbar">-2.6705
    </scalar>
   </property>
  </propertyList>
  <property title="Electric dipole" dictRef="siesta:dipol">
   <array units="siestaUnits:atomic" size="3" dataType="xsd:double">0.000                                                                                               
   0.558                                                                                               
   -0.000                                                                                              
   </array>
  </property>
 </module>
 <metadata name="siesta:EndTime" content="2006-03-20T19-50-34"/>
</cml>
