energy2

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
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

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

Template definition

1<record id="energy">\s*d\sForce\s=.*d\sEnergy\s=\s*{E,cc:deltaEnergy}(\s|-).*</record>
2<record repeat="1" />
3<transform process="pullup" xpath=".//cml:scalar" />
4<transform process="delete" xpath=".//cml:list" />
5<transform process="addUnits" xpath=".//cml:scalar[@dictRef='cc:deltaEnergy']" value="nonsi:electronvolt" />