calculated.position

Table 569. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Partial implementation


Table attributesTable. Template attributes

AttributeValue
source VASP outcar
idcalculated.position
nameCalculated position section
pattern\s*POSITION\s*TOTAL-FORCE.*
endPattern\s*total\sdrift.*
endOffset1
repeat*
keeplast
xml:baseposition/calculated.position.xml


Input. 

 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00002      2.24377      0.79325         0.001871     -0.001863      0.067198
     -1.94317      5.60940      0.79325        -0.003895      0.002409      0.058717
      3.88628      2.24377      0.79325        -0.002072      0.002470      0.068952
      1.94313      5.60940      0.79325         0.003820      0.000508      0.056942
      1.94367      1.12264      3.95457         0.001939      0.001296      0.004689
      0.00093      4.49139      3.95314         0.000629      0.000320      0.006217
      5.82990      1.12411      3.95385        -0.002273     -0.001571      0.005234
      3.88701      4.49100      3.95542        -0.000669     -0.000701      0.001570
     -0.00134      0.01117      7.11615         0.004395      0.001798      0.003599
     -1.93797      3.37410      7.10499        -0.002767     -0.009980      0.011309
      3.89024      0.00821      7.11493        -0.005704     -0.001046      0.024817
      1.94339      3.37205      7.10663         0.003518     -0.002407      0.024542
      0.00000      0.00000      0.00000        -0.000982     -0.000387      0.081386
     -1.94315      3.36563      0.00000         0.000362      0.001311      0.081542
      3.88630      0.00000      0.00000         0.000403     -0.001129      0.081661
      1.94315      3.36563      0.00000        -0.000936      0.001985      0.081366
      1.94317      1.12187      1.58649         0.000051     -0.000530      0.101701
      0.00002      4.48750      1.58649         0.000540      0.006077      0.099017
      5.82947      1.12187      1.58649         0.000119      0.000083      0.098373
      3.88632      4.48750      1.58649         0.000039      0.005886      0.104652
     -0.00002      2.24377      3.17321        -0.002532      0.018835     -0.395864
     -1.94317      5.60940      3.17321        -0.001719      0.011846     -0.396337
      3.88628      2.24377      3.17321         0.013230      0.025142     -0.391128
      1.94313      5.60940      3.17321         0.009335      0.014889     -0.380933
      0.00268      0.00603      4.72251        -0.000746      0.003350      0.009566
     -1.94071      3.37094      4.72109        -0.001106      0.002985      0.011565
      3.88519      0.00540      4.72025         0.005881      0.000535      0.017951
      1.94417      3.36510      4.71961         0.002557      0.003496      0.001813
      1.94495      1.12234      6.39972         0.001450      0.001855      0.006440
      0.00355      4.50104      6.38652        -0.004360     -0.005663      0.006159
      5.82850      1.12740      6.38631        -0.006965      0.000849      0.007079
      3.88697      4.49791      6.38841         0.003561      0.000156     -0.001044
     -0.02328      2.28374      8.38682         0.023866     -0.006264     -0.014484
     -1.94017      5.60681      8.47595        -0.008828     -0.034789     -0.037245
      3.92077      2.26790      8.41698        -0.002490      0.011354      0.000662
      1.94068      5.62178      8.44805         0.018357      0.000276     -0.001412
      1.89781      1.33639     10.90359        -0.068883      0.895930      0.316638
      1.76840      2.59691     11.24911        -0.047293     -1.101721     -0.198545
      1.94276      3.99165     11.50079         0.186231      0.429219      0.112486
      0.92961      0.75412     10.86983         0.287847     -0.225793      0.079885
      0.12362      2.24184      9.35007        -0.088798     -0.031133      0.017355
     -0.30417      1.36335     10.96069        -0.815981     -0.138283      0.004374
      3.81773      2.31072      9.38040         0.023107     -0.013760      0.017723
     -1.95074      5.41409      9.42719         0.000607      0.078185      0.012683
      2.00653      5.78558      9.40229         0.006551     -0.009046      0.001269
      2.79689      0.82700     10.55230         0.264780     -0.152924     -0.006499
      2.92877      4.34449     11.14390         0.100885      0.225532      0.062203
      1.17060      4.59525     10.98776         0.041080     -0.064926      0.028085
      1.86270      4.21015     12.57580         0.061990      0.055336      0.046074
 -----------------------------------------------------------------------------------
    total drift:                                0.016013     -0.020582     -0.149649
	

Output text. 

<comment class="example.output" id="calculated.position">
		<module cmlx:templateRef="calculated.position">
			<atom x3="-0.00002" y3="2.24377" z3="0.79325" />
			<atom x3="-1.94317" y3="5.60940" z3="0.79325" />
			<atom x3="3.88628" y3="2.24377" z3="0.79325" />
			<atom x3="1.94313" y3="5.60940" z3="0.79325" />
			<atom x3="1.94367" y3="1.12264" z3="3.95457" />
			<atom x3="0.00093" y3="4.49139" z3="3.95314" />
			<atom x3="5.82990" y3="1.12411" z3="3.95385" />
			<atom x3="3.88701" y3="4.49100" z3="3.95542" />
			<atom x3="-0.00134" y3="0.01117" z3="7.11615" />
			<atom x3="-1.93797" y3="3.37410" z3="7.10499" />
			<atom x3="3.89024" y3="0.00821" z3="7.11493" />
			<atom x3="1.94339" y3="3.37205" z3="7.10663" />
			<atom x3="0.00000" y3="0.00000" z3="0.00000" />
			<atom x3="-1.94315" y3="3.36563" z3="0.00000" />
			<atom x3="3.88630" y3="0.00000" z3="0.00000" />
			<atom x3="1.94315" y3="3.36563" z3="0.00000" />
			<atom x3="1.94317" y3="1.12187" z3="1.58649" />
			<atom x3="0.00002" y3="4.48750" z3="1.58649" />
			<atom x3="5.82947" y3="1.12187" z3="1.58649" />
			<atom x3="3.88632" y3="4.48750" z3="1.58649" />
			<atom x3="-0.00002" y3="2.24377" z3="3.17321" />
			<atom x3="-1.94317" y3="5.60940" z3="3.17321" />
			<atom x3="3.88628" y3="2.24377" z3="3.17321" />
			<atom x3="1.94313" y3="5.60940" z3="3.17321" />
			<atom x3="0.00268" y3="0.00603" z3="4.72251" />
			<atom x3="-1.94071" y3="3.37094" z3="4.72109" />
			<atom x3="3.88519" y3="0.00540" z3="4.72025" />
			<atom x3="1.94417" y3="3.36510" z3="4.71961" />
			<atom x3="1.94495" y3="1.12234" z3="6.39972" />
			<atom x3="0.00355" y3="4.50104" z3="6.38652" />
			<atom x3="5.82850" y3="1.12740" z3="6.38631" />
			<atom x3="3.88697" y3="4.49791" z3="6.38841" />
			<atom x3="-0.02328" y3="2.28374" z3="8.38682" />
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			<atom x3="2.79689" y3="0.82700" z3="10.55230" />
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			<atom x3="1.86270" y3="4.21015" z3="12.57580" />
		</module>
	</comment>