ioChem-BD

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dos ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceVASP outcar
iddos
nameDOS related values
pattern\s*DOS\srelated\svalues:\s*
endPattern\s*
endPattern2~
xml:baseincar/dos.xml

Input ​

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

Output text ​

xml
<comment class="example.output" id="dos">
        <module cmlx:templateRef="dos">
            <module>
                <list cmlx:templateRef="missingID">
                    <list>
                        <scalar dataType="xsd:integer" dictRef="v:ismear">0</scalar>
                        <scalar dataType="xsd:double" dictRef="v:sigma">0.05</scalar>
                    </list>
                </list>
            </module>
        </module> 
    </comment>

Template definition ​

xml
<templateList>  <template pattern="\s*ISMEAR.*" endPattern=".*" endPattern2="~">    <record>\s*ISMEAR\s*=&#123;I,v:ismear&#125;;\s*SIGMA\s*=&#123;F,v:sigma&#125;.*</record> 
        </template>
    </templateList>