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energy ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceVASP outcar
idenergy
nameEnergy section
pattern\s*FREE\sENERGIE\sOF\sTHE\sION-ELECTRON\sSYSTEM\s\(eV\).*
endPattern\s*energy\s*without\sentropy.*
endOffset1
repeat*
xml:baseenergy.xml

Input ​

  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -566.22302844 eV

  energy  without entropy=     -566.22206374  energy(sigma->0) =     -566.22254609

Output text ​

xml
<comment class="example.output" id="energy">
        <module cmlx:templateRef="energies">
            <scalar dataType="xsd:double" dictRef="cc:freeEnergy" units="nonsi:electronvolt">-566.22302844</scalar>
            <scalar dataType="xsd:double" dictRef="v:noEntropyEnergy" units="nonsi:electronvolt">-566.22206374</scalar>
            <scalar dataType="xsd:double" dictRef="cc:e0" units="nonsi:electronvolt">-566.22254609</scalar>
        </module>
    </comment>

Template definition ​

xml
<templateList>  <template id="energies" pattern="\s*FREE\sENERGIE\sOF\sTHE\sION-ELECTRON\sSYSTEM\s\(eV\).*" endPattern="\s*energy\s*without\sentropy.*" endOffset="1">    <record repeat="2" />    <record>\s*free\s*energy\s*TOTEN\s*=&#123;F,cc:freeEnergy&#125;.*</record>    <record repeat="1" />    <record>\s*energy\s*without\s*entropy=&#123;F,v:noEntropyEnergy&#125;energy\(sigma->0\)\s*=&#123;F,cc:e0&#125;</record>              
        </template>       
    </templateList>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="pullup" xpath=".//cml:list/cml:scalar" />
<transform process="delete" xpath=".//cml:list" repeat="2" />
<transform process="addUnits" xpath=".//cml:scalar" value="nonsi:electronvolt" />