vcw

Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
Template attributes
Attribute Value
source VASP outcar
id vcw
pattern \s*Atomic\sWigner-Seitz\sradii.*
endPattern \s*
endPattern2 ~
repeat *
xml:base incar/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
<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
<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
<templateList>  <template id="nelect" pattern="\s*NELECT\s=.*" endPattern="\s*NUPDOWN\s*=.*" endPattern2="~" endOffset="1">    <record>\s*NELECT\s={F,v:nelect}total\snumber\sof\selectrons.*</record>    <record>\s*NUPDOWN\s*={F,v:nupdown}fix\sdifference\sup-down.*</record>
        </template>
    </templateList>