!====================================================! ! Input for calculation with the ONETEP program ! ! ! ! Electronic properties of a C70 fullerene inside a ! ! (10,8) chiral carbon nanotube. ! ! Requires a set of NGWFs and a density_kernel from ! ! an energy calculation. ! ! ! ! Created by CKS: 01/07/2008 ! ! Minor modifications by jd, 04/2010 ! ! ! ! Chris-Kriton Skylaris ! ! School of Chemistry ! ! University of Southampton ! ! Highfield ! ! Southampton SO17 1BJ ! ! UK ! !====================================================! !!!! Do not attempt to run this calculation during the practical, !!!! as it would take much too long. Use the provided .out file !!!! to see what the output would look like. Then, run the -PROP !!!! calculation only -- this will complete in decent time. TASK PROPERTIES CUTOFF_ENERGY 550.0 eV KERNEL_CUTOFF 25.0 NGWF_THRESHOLD_ORIG 0.00003 XC_FUNCTIONAL PBE OUTPUT_DETAIL VERBOSE %block lattice_cart 37.794526259999998 0.000000000000000 0.000000000000002 0.000000000000000 37.794526259999998 0.000000000000002 0.000000000000000 0.000000000000000 62.874338218793845 %endblock lattice_cart %block positions_abs C3 29.84297052897199 22.66957134046800 0.21716996285457 C3 30.45443247257430 19.16617783455176 7.43225795517518 C3 28.69722174381720 25.08336604304960 0.04538215351360 C3 27.82925000816622 26.29038633452852 2.27862367494618 C3 30.16692972261578 21.52487533371813 2.62219929362811 C3 29.74369708898195 22.95005849940532 4.85544081506068 C3 30.09702241357201 21.81408326991360 7.26047014583421 C3 29.63723460221258 23.22789658377653 9.49371166726678 C3 30.44516138657598 19.46357035157362 12.07052880738128 C3 30.42823613739391 19.76062556219333 16.70879965958737 C3 25.90568248166484 28.14484936082056 2.10683586560521 C3 24.66772780383816 28.96809970766400 4.34007738703778 C3 28.53617797918693 25.33355230983878 4.68365300571971 C3 27.63741575011816 26.51782397357568 6.91689452715228 C3 28.36874583140131 25.57950909080667 9.32192385792582 C3 27.43978904666643 26.74024687774473 11.55516537935839 C3 30.01969178010269 22.10139535692601 11.89874099804032 C3 29.52365366020963 23.50290136888021 14.13198251947287 C3 29.93498909744206 22.38662108817459 16.53701185024641 C3 29.40302957451714 23.77489050867635 18.77025337167898 C3 30.40366794756798 20.05714649950614 21.34707051179349 C3 30.37147310740427 20.35293655086527 25.98534136399959 C3 21.05787009971235 30.30669039465767 1.76326024692328 C3 22.21364761477804 30.02480949306274 4.16828957769681 C3 20.76486932392448 30.35844759322849 6.40153109912938 C3 25.66673739486290 28.32214433454908 6.74510671781131 C3 24.40799616038076 29.11324699700523 8.97834823924388 C3 25.42330655044449 28.49322819177101 11.38337757001742 C3 24.14461338652751 29.25165861737562 13.61661909144999 C3 28.19503631885261 25.82107330062732 13.96019471013191 C3 27.23650093715550 26.95750756619907 16.19343623156448 C3 28.01516462223377 26.05808476653490 18.59846556233803 C3 27.02768621480988 27.16946198098658 20.83170708377059 C3 29.84297052897199 22.66957134046800 21.17528270245254 C3 29.27544232674106 24.04368365669376 23.40852422388510 C3 29.74369708898195 22.95005849940532 25.81355355465860 C3 29.14097651551616 24.30910258561146 28.04679507609119 C3 30.45443247257430 19.16617783455176 28.39037069477311 C3 30.33167296417355 20.64779958824871 30.62361221620569 C3 30.44516138657598 19.46357035157362 33.02864154697920 C3 30.28429390795663 20.94154009830511 35.26188306841180 C3 13.28544289082899 29.05303196803884 1.24789681890038 C3 18.39284384469032 30.49847205420307 1.59147243758230 C3 16.91487409795884 30.33760457558376 3.82471395901488 C3 18.09578863407060 30.48154680502102 6.22974328978841 C3 16.62245088427243 30.28267802177322 8.46298481122098 C3 21.92752150631299 30.10641900397183 8.80656042990291 C3 20.47063304753230 30.40264347393081 11.03980195133548 C3 21.63938898330754 30.18063430834170 13.44483128210901 C3 20.17535636830397 30.43924873202421 15.67807280354159 C3 25.17555135887553 28.65798749277345 16.02164842222352 C3 23.87775412216982 29.38324279287808 18.25488994365608 C3 24.92363609794499 28.81631299143519 20.65991927442961 C3 23.60759531233817 29.50791227465504 22.89316079586218 C3 27.82925000816622 26.29038633452852 23.23673641454410 C3 26.81348333735747 27.37596958255924 25.46997793597668 C3 27.63741575011816 26.51782397357568 27.87500726675021 C3 26.59403433522306 27.57689344296016 30.10824878818280 C3 29.63723460221258 23.22789658377653 30.45182440686470 C3 28.99972130041174 24.57097130543495 32.68506592829728 C3 29.52365366020963 23.50290136888021 35.09009525907081 C3 28.85177034281292 24.82911618018900 37.32333678050337 C3 30.42823613739391 19.76062556219333 37.66691239918529 C3 30.22936735414610 21.23396331199151 39.90015392061786 C3 30.40366794756798 20.05714649950614 42.30518325139141 C3 30.16692972261577 21.52487533371813 44.53842477282400 C3 11.11616731851921 27.49309971429356 1.07610900955940 C3 10.08431385964838 26.42279538498011 3.30935053099198 C3 14.35351282738373 29.57696432783675 3.65292614967391 C3 13.02729801607494 28.90508101044004 5.88616767110648 C3 14.08152368758759 29.45634024214425 8.29119700188001 C3 12.77304815321431 28.75053241144432 10.52443852331258 C3 17.79926769675781 30.45697861519510 10.86801414199451 C3 16.33153886254581 30.22024039024289 13.10125566342709 C3 17.50347764539869 30.42478377503140 15.50628499420062 C3 16.04233092635032 30.15033308119913 17.73952651563318 C3 21.34944109634488 30.24740619660371 18.08310213431510 C3 19.87923507386238 30.46823909584429 20.31634365574768 C3 21.05787009971235 30.30669039465768 22.72137298652121 C3 19.58246551186512 30.48959534289633 24.95461450795379 C3 24.66772780383817 28.96809970766399 25.29819012663572 C3 23.33431608987608 29.62558439874012 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10.89890663006486 27.28981160478264 5.71437986176550 C3 9.89495336759183 26.19329404236031 7.94762138319808 C3 10.68695221527736 27.08099688243701 10.35265071397160 C3 9.71156483544338 25.95899314929196 12.58589223540418 C3 13.81273053957019 29.32875299436817 12.92946785408611 C3 12.52286188642515 28.58948864681405 15.16270937551868 C3 13.54731161065248 29.19428718314328 17.56773870629221 C3 12.27690510545726 28.42205649902843 19.80098022772479 C3 17.20861460801523 30.38498363180065 20.14455584640671 C3 15.75501883933793 30.07300244772980 22.37779736783928 C3 16.91487409795884 30.33760457558375 24.78282669861282 C3 15.46979310808934 29.98829976506916 27.01606822004538 C3 20.76486932392449 30.35844759322849 27.35964383872732 C3 19.28524445981335 30.50330331260096 29.59288536015988 C3 20.47063304753230 30.40264347393081 31.99791469093341 C3 18.98776899457540 30.50935391568363 34.23115621236598 C3 24.14461338652753 29.25165861737560 34.57473183104791 C3 22.77912316346749 29.83962916821833 36.80797335248048 C3 23.87775412216982 29.38324279287808 39.21300268325402 C3 22.49757758850285 29.93585988802247 41.44624420468660 C3 27.02768621480988 27.16946198098656 41.78981982336852 C3 25.90568248166484 28.14484936082056 44.02306134480109 C3 26.81348333735747 27.37596958255924 46.42809067557464 C3 25.66673739486289 28.32214433454910 48.66133219700719 C3 29.14097651551617 24.30910258561145 49.00490781568914 C3 28.36874583140131 25.57950909080667 51.23814933712170 C3 28.99972130041174 24.57097130543495 53.64317866789522 C3 28.19503631885260 25.82107330062734 55.87642018932778 C3 30.28429390795663 20.94154009830509 56.21999580800971 C3 29.93498909744206 22.38662108817459 58.45323732944228 C3 30.22936735414610 21.23396331199151 60.85826666021584 C3 7.96013299966483 15.24015352342306 0.21716996285457 C3 7.45377072233313 20.52394371515942 0.56074558153650 C3 7.34706028058029 19.04107966220255 2.79398710296908 C3 7.41716546423972 20.22866703593110 5.19901643374261 C3 7.34867105606252 18.74354702933929 7.43225795517518 C3 8.47317140338586 23.93106478979696 7.77583357385711 C3 7.92055430824146 22.55088825612997 10.00907509528968 C3 8.34850192160889 23.66090597996530 12.41410442606320 C3 7.83160470320118 22.26695828240517 14.64734594749578 C3 10.48044461370469 26.86679400498460 14.99092156617771 C3 9.53426986171485 25.72004806249001 17.22416308761029 C3 10.27952075330378 26.64734500285020 19.62919241838382 C3 9.36318600449292 25.47661721807161 21.86243393981638 C3 13.28544289082899 29.05303196803884 22.20600955849832 C3 12.03534089563660 28.24834698647972 24.43925107993088 C3 13.02729801607493 28.90508101044002 26.84428041070441 C3 11.79832942972903 28.06847528986090 29.07752193213698 C3 16.62245088427244 30.28267802177323 29.42109755081891 C3 15.18684285579593 29.89628119659909 31.65433907225149 C3 16.33153886254580 30.22024039024287 34.05936840302501 C3 14.90635569685860 29.79700775660907 36.29260992445759 C3 20.17535636830398 30.43924873202421 36.63618554313951 C3 18.69023636171217 30.50774314020141 38.86942706457209 C3 19.87923507386238 30.46823909584429 41.27445639534563 C3 18.39284384469030 30.49847205420309 43.50769791677818 C3 23.60759531233818 29.50791227465504 43.85127353546013 C3 22.21364761477804 30.02480949306274 46.08451505689268 C3 23.33431608987608 29.62558439874014 48.48954438766622 C3 21.92752150631296 30.10641900397184 50.72278590909878 C3 26.59403433522307 27.57689344296015 51.06636152778073 C3 25.42330655044449 28.49322819177101 53.29960304921328 C3 26.36948471735299 27.77210033661556 55.70463237998681 C3 25.17555135887552 28.65798749277347 57.93787390141938 C3 28.85177034281292 24.82911618018900 58.28144952010131 C3 28.01516462223377 26.05808476653490 60.51469104153384 C3 9.10588178481962 12.82635882084143 0.04538215351360 C3 9.97385352047061 11.61933852936253 2.27862367494618 C3 7.63617380602104 16.38484953017294 2.62219929362810 C3 8.05940643965486 14.95966636448573 4.85544081506067 C3 7.70608111506480 16.09564159397745 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8.79647786688582 8.97834823924387 C3 12.37979697819232 9.41649667212005 11.38337757001741 C3 13.65849014210930 8.65806624651544 13.61661909144998 C3 9.60806720978422 12.08865156326372 13.96019471013191 C3 10.56660259148132 10.95221729769198 16.19343623156448 C3 9.78793890640304 11.85164009735615 18.59846556233801 C3 10.77541731382694 10.74026288290447 20.83170708377059 C3 7.96013299966483 15.24015352342306 21.17528270245252 C3 8.52766120189576 13.86604120719729 23.40852422388510 C3 8.05940643965486 14.95966636448573 25.81355355465861 C3 8.66212701312066 13.60062227827959 28.04679507609118 C3 7.34867105606252 18.74354702933929 28.39037069477311 C3 7.47143056446327 17.26192527564233 30.62361221620569 C3 7.35794214206084 18.44615451231742 33.02864154697919 C3 7.51880962068018 16.96818476558595 35.26188306841176 C3 7.83160470320118 22.26695828240516 35.60545868709369 C3 7.49796660303542 20.81817999155159 37.83870020852627 C3 7.74999519229210 21.98083217394009 40.24372953929979 C3 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