ioChem-BD

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startparameters ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceVASP outcar
idstartparameters
nameStartparameter for this run
pattern\s*Startparameter\sfor\sthis\srun:\s*
endPattern\s*
xml:baseincar/startparameters.xml

Input ​

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

Output text ​

xml
<comment class="example.output" id="startparameters"> 
        <module cmlx:templateRef="startparameters">
            <module>
                <list cmlx:templateRef="missingID">
                   <scalar dataType="xsd:integer" dictRef="v:nwrite">2</scalar>
                    <scalar dataType="xsd:integer" dictRef="v:ispin">2</scalar>
                </list>
            </module>
        </module> 
    </comment>

Template definition ​

xml
<templateList>  <template pattern="\s*NWRITE.*" endPattern=".*" endPattern2="~">    <record>\s*NWRITE\s*=&#123;I,v:nwrite&#125;.*</record> 
    </template>  <template pattern="\s*ISPIN.*" endPattern=".*" endPattern2="~">    <record>\s*ISPIN\s*=&#123;I,v:ispin&#125;.*</record> 
        </template>   
    </templateList>