energy
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
VASP outcar |
id |
energy |
name |
Energy section |
pattern |
\s*FREE\sENERGIE\sOF\sTHE\sION-ELECTRON\sSYSTEM\s\(eV\).* |
endPattern |
\s*energy\s*without\sentropy.* |
endOffset |
1 |
repeat |
* |
xml:base |
energy.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
1<comment class="example.output" id="energy">
2 <module cmlx:templateRef="energies">
3 <scalar dataType="xsd:double" dictRef="cc:freeEnergy" units="nonsi:electronvolt">-566.22302844</scalar>
4 <scalar dataType="xsd:double" dictRef="v:noEntropyEnergy" units="nonsi:electronvolt">-566.22206374</scalar>
5 <scalar dataType="xsd:double" dictRef="cc:e0" units="nonsi:electronvolt">-566.22254609</scalar>
6 </module>
7 </comment>
Template definition
1<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*={F,cc:freeEnergy}.*</record> <record repeat="1" /> <record>\s*energy\s*without\s*entropy={F,v:noEntropyEnergy}energy\(sigma->0\)\s*={F,cc:e0}</record>
2 </template>
3 </templateList>
4<transform process="pullup" xpath=".//cml:scalar" />
5<transform process="pullup" xpath=".//cml:list/cml:scalar" />
6<transform process="delete" xpath=".//cml:list" repeat="2" />
7<transform process="addUnits" xpath=".//cml:scalar" value="nonsi:electronvolt" />