calculated.position ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | VASP outcar |
| id | calculated.position |
| name | Calculated position section |
| pattern | \s*POSITION\s*TOTAL-FORCE.* |
| endPattern | \s*total\sdrift.* |
| endOffset | 1 |
| repeat | * |
| xml:base | position/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 ​
xml
<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" />
<atom x3="-1.94017" y3="5.60681" z3="8.47595" />
<atom x3="3.92077" y3="2.26790" z3="8.41698" />
<atom x3="1.94068" y3="5.62178" z3="8.44805" />
<atom x3="1.89781" y3="1.33639" z3="10.90359" />
<atom x3="1.76840" y3="2.59691" z3="11.24911" />
<atom x3="1.94276" y3="3.99165" z3="11.50079" />
<atom x3="0.92961" y3="0.75412" z3="10.86983" />
<atom x3="0.12362" y3="2.24184" z3="9.35007" />
<atom x3="-0.30417" y3="1.36335" z3="10.96069" />
<atom x3="3.81773" y3="2.31072" z3="9.38040" />
<atom x3="-1.95074" y3="5.41409" z3="9.42719" />
<atom x3="2.00653" y3="5.78558" z3="9.40229" />
<atom x3="2.79689" y3="0.82700" z3="10.55230" />
<atom x3="2.92877" y3="4.34449" z3="11.14390" />
<atom x3="1.17060" y3="4.59525" z3="10.98776" />
<atom x3="1.86270" y3="4.21015" z3="12.57580" />
</module>
</comment>Template definition ​
xml
<record repeat="2" />
<record id="atom" repeat="*">{F,cc:x3}{F,cc:y3}{F,cc:z3}{3F,cc:force}</record>
<record repeat="2" />
<transform process="addChild" elementName="atom" xpath=".//cml:list[@cmlx:templateRef='atom']/cml:list" />
<transform process="addAttribute" xpath=".//cml:atom" name="x3" value="$string(preceding-sibling::cml:scalar[@dictRef='cc:x3'])" />
<transform process="addAttribute" xpath=".//cml:atom" name="y3" value="$string(preceding-sibling::cml:scalar[@dictRef='cc:y3'])" />
<transform process="addAttribute" xpath=".//cml:atom" name="z3" value="$string(preceding-sibling::cml:scalar[@dictRef='cc:z3'])" />
<transform process="pullup" xpath=".//cml:array[@dictRef='cc:force']" repeat="2" />
<transform process="joinArrays" xpath=".//cml:array[@dictRef='cc:force']" />
<transform process="pullup" xpath=".//cml:array[@dictRef='cc:force']" />
<transform process="move" xpath=".//cml:atom" to="." />
<transform process="delete" xpath=".//cml:list" />
<transform process="createMoleculeVasp" xpath="." incar="//cml:module[@cmlx:templateRef='incar']" potcar="//cml:module[@cmlx:templateRef='potcar']" lattice="./preceding::cml:module[@cmlx:templateRef='lattice']" id="calculated.position" />
<transform process="addAttribute" xpath="//cml:molecule[@id='calculated.position']" name="id" value="$string(concat('calculation.position.', count(./preceding::cml:molecule)))" />
<transform process="delete" xpath="./preceding::cml:module[@cmlx:templateRef='lattice']" />