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vcw ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceVASP outcar
idvcw
pattern\s*Atomic\sWigner-Seitz\sradii.*
endPattern\s*
endPattern2~
repeat*
xml:baseincar/vcw.xml

Input ​

  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     310.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

Input ​

  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
   NELECT =      38.0000    total number of electrons
   NUPDOWN=       0.0000    fix difference up-down

Output text ​

xml
<comment class="example.output" id="vcw">
        <module cmlx:templateRef="vcw">
            <module cmlx:templateRef="nelect">
              <list cmlx:templateRef="missingID">
                <scalar dataType="xsd:double" dictRef="v:nelect">310.0000</scalar>
              </list>
              <list cmlx:templateRef="missingID">
                <scalar dataType="xsd:double" dictRef="v:nupdown">-1.0000</scalar>
              </list>
            </module>
        </module>
    </comment>

Output text ​

xml
<comment class="example.output" id="vcw2">
        <module cmlx:templateRef="vcw">
            <module cmlx:templateRef="nelect">
                <list cmlx:templateRef="missingID">
                    <scalar dataType="xsd:double" dictRef="v:nelect">38.0000</scalar>
                </list>
                <list cmlx:templateRef="missingID">
                    <scalar dataType="xsd:double" dictRef="v:nupdown">0.0000</scalar>
                </list>
            </module>
        </module>
    </comment>

Template definition ​

xml
<templateList>  <template id="nelect" pattern="\s*NELECT\s=.*" endPattern="\s*NUPDOWN\s*=.*" endPattern2="~" endOffset="1">    <record>\s*NELECT\s=&#123;F,v:nelect&#125;total\snumber\sof\selectrons.*</record>    <record>\s*NUPDOWN\s*=&#123;F,v:nupdown&#125;fix\sdifference\sup-down.*</record>
        </template>       
    </templateList>