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minmin_0082003金虫 (正式写手)
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【求助】固定不了结构，错误为ERROR: sorry, constraint type Position not impleme 已有1人参与
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输入文件的固定部分为 AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies 0.003996234 -0.002307227 0.999989353 1 0.003996234 -0.002307227 8.063812162 1 1.445893027 0.830172274 5.709204559 1 0.003996234 1.662651776 3.354596956 1 2.887789820 -0.002307227 0.999989353 1 2.887789820 -0.002307227 8.063812162 1 4.329686613 0.830172274 5.709204559 1 2.887789820 1.662651776 3.354596956 1 5.771583406 -0.002307227 0.999989353 1 5.771583406 -0.002307227 8.063812162 1 7.213480199 0.830172274 5.709204559 1 5.771583406 1.662651776 3.354596956 1 -1.437900558 2.495131277 0.999989353 1 -1.437900558 2.495131277 8.063812162 1 0.003996234 3.327610779 5.709204559 1 -1.437900558 4.160090280 3.354596956 1 1.445893027 2.495131277 0.999989353 1 1.445893027 2.495131277 8.063812162 1 2.887789820 3.327610779 5.709204559 1 1.445893027 4.160090280 3.354596956 1 4.329686613 2.495131277 0.999989353 1 4.329686613 2.495131277 8.063812162 1 5.771583406 3.327610779 5.709204559 1 4.329686613 4.160090280 3.354596956 1 -2.879797351 4.992569782 0.999989353 1 -2.879797351 4.992569782 8.063812162 1 -1.437900558 5.825049283 5.709204559 1 -2.879797351 6.657528785 3.354596956 1 0.003996234 4.992569782 0.999989353 1 0.003996234 4.992569782 8.063812162 1 1.445893027 5.825049283 5.709204559 1 0.003996234 6.657528785 3.354596956 1 2.887789820 4.992569782 0.999989353 1 2.887789820 4.992569782 8.063812162 1 4.329686613 5.825049283 5.709204559 1 2.887789820 6.657528785 3.354596956 1 6.863709387 -2.478773934 14.378322217 3 5.668403242 -2.531756860 15.098161834 3 6.840822784 -2.522024426 12.982851457 3 7.770774051 -2.480803597 12.422813565 2 4.450208749 -2.627990414 14.422529723 3 5.622628292 -2.618257980 12.307219345 3 3.520257482 -2.669211244 14.982567615 2 4.427322146 -2.671240905 13.027058962 3 3.479564859 -2.746110766 12.501416086 2 7.811466674 -2.403904073 14.903965093 2 5.597387816 -2.665958556 10.768165229 4 5.578320785 -2.701992284 9.605540764 3 5.692496422 -2.486224492 16.567258945 4 5.469941897 -1.404116075 17.109479974 5 5.933793082 -3.532913187 17.167851556 5 %endblock AtomicCoordinatesAndAtomicSpecies %block GeometryConstraints Position 1 position from 3 to 5 position from 5 to 9 position from 11 to 13 position from 15 to 17 position from 19 to 21 position from 23 to 25 position from 27 to 29 position from 31 to 33 position from 35 to 36 center %endblock GeometryConstraints |
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2楼2010-01-19 15:22:52
zhangguangping
木虫 (著名写手)
- 1ST强帖: 23
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★ ★ ★
qasd(金币+3):谢谢 2010-04-05 09:10
minmin_0082003(金币+1):谢谢，我把大写P改成小写就好了 2010-04-05 10:44
qasd(金币+3):谢谢 2010-04-05 09:10
minmin_0082003(金币+1):谢谢，我把大写P改成小写就好了 2010-04-05 10:44
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使用zmtrix,如下： %block Zmatrix cartesian 4 0.832500 1.441900 0.070000 0 0 0 4 0.832500 4.325700 0.070000 0 0 0 4 0.832500 7.209500 0.070000 0 0 0 4 3.329900 0.000000 0.070000 0 0 0 4 3.329900 2.883800 0.070000 0 0 0 4 3.329900 5.767600 0.070000 0 0 0 4 5.827400 -1.441900 0.070000 0 0 0 4 5.827400 1.441900 0.070000 0 0 0 4 5.827400 4.325700 0.070000 0 0 0 1 3.602290 1.731278 6.212320 1 1 1 1 3.319832 2.314888 7.483680 1 1 1 1 2.095981 1.995008 8.160953 1 1 1 1 1.179880 1.055287 7.579063 1 1 1 1 1.463109 0.470284 6.307043 1 1 1 1 2.686364 0.792157 5.629784 1 1 1 2 4.560824 2.006388 5.644557 1 1 1 2 4.060912 3.044923 7.962504 1 1 1 2 0.218799 0.778868 8.141618 1 1 1 2 0.720051 -0.260182 5.831012 1 1 1 2 2.264637 3.524194 9.544223 1 1 1 2 0.774280 2.665518 9.602215 1 1 1 2 4.021096 0.084236 4.221899 1 1 1 2 2.491712 -0.710195 4.216641 1 1 1 3 1.840356 2.531978 9.498710 0 0 1 3 2.958183 0.262423 4.292613 0 0 1 4 2.438337 1.576108 2.385995 0 0 1 4 2.578104 1.329674 11.405459 0 0 1 4 1.665000 0.000000 13.722500 0 0 0 4 1.665000 2.883800 13.722500 0 0 0 4 1.665000 5.767600 13.722500 0 0 0 4 4.162400 -1.441900 13.722500 0 0 0 4 4.162400 1.441900 13.722500 0 0 0 4 4.162400 4.325700 13.722500 0 0 0 4 6.659800 -2.883800 13.722500 0 0 0 4 6.659800 0.000000 13.722500 0 0 0 4 6.659800 2.883800 13.722500 0 0 0 %endblock Zmatrix 第一列是元素序号，后面三列是相应的原子的cartesian坐标，后面的0表示固定相应的自由度，1表示放开相应的自由度！这个你可以从手册找到！我用过这种固定方法，并且，还可以加限制！ |
3楼2010-04-05 00:05:33
