energy2

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	VASP outcar
id	energy2
name	Energy section 2
pattern	\s*d\sForce\s=.*
endPattern	\s*d\sForce.*d\sEwald.*
endOffset	1
repeat	*
xml:base	energy2.xml

Input

    d Force = 0.6233654E-03[ 0.149E-02,-0.247E-03]  d Energy = 0.6368289E-03-0.135E-04
    d Force = 0.2547416E-01[ 0.255E-01, 0.255E-01]  d Ewald  = 0.2547237E-01 0.178E-05  

Output text

<comment class="example.output" id="energy2">
        <module cmlx:lineCount="3" cmlx:templateRef="energy2">
            <scalar dataType="xsd:double" dictRef="cc:deltaEnergy" units="nonsi:electronvolt">0.0006368289</scalar>
        </module>
    </comment>

Template definition

<record id="energy">\s*d\sForce\s=.*d\sEnergy\s=\s*&#123;E,cc:deltaEnergy&#125;(\s|-).*</record>
<record repeat="1" />
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='cc:deltaEnergy']" value="nonsi:electronvolt" />