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[求助]
ONIOM的Error imposing constraints错误
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最近用ONIOM对氧化锌cluster优化时总出错，高手出来指点一下吧，谢谢了。 我按照小木虫上的经验，先将体系都设成low层，用分子动力学进行了测试，和分层时候的错误是一样的。我的输入文件： %chk=5.chk %mem=1500MB %nprocs=6 #p opt pm3 iop(5/13=1) test Zn60O60(100) 0 1 O -1 -6.56590000 1.62460000 4.59430000 L O -1 -6.56590000 4.87390000 4.59430000 L O 0 -3.75190000 3.24930000 4.59430000 L O 0 -0.93800000 4.87390000 4.59430000 L O -1 -6.56590000 8.12320000 4.59430000 L O 0 -3.75190000 6.49850000 4.59430000 L O 0 -0.93800000 8.12320000 4.59430000 L O -1 -6.56590000 11.37240000 4.59430000 L O 0 -3.75190000 9.74780000 4.59430000 L O 0 -0.93800000 11.37240000 4.59430000 L O 0 -3.75190000 12.99710000 4.59430000 L O 0 -0.93800000 14.62170000 4.59430000 L Zn -1 -7.50390000 0.00000000 5.20540000 L O -1 -7.50390000 0.00000000 7.19700000 L Zn 0 -4.68990000 1.62460000 5.20540000 L O 0 -4.68990000 1.62460000 7.19700000 L Zn -1 -6.56590000 1.62460000 7.80820000 L O -1 -6.56590000 1.62460000 9.79980000 L Zn -1 -7.50390000 3.24930000 5.20540000 L O -1 -7.50390000 3.24930000 7.19700000 L Zn 0 -4.68990000 4.87390000 5.20540000 L O 0 -4.68990000 4.87390000 7.19700000 L Zn 0 -1.87600000 3.24930000 5.20540000 L O 0 -1.87600000 3.24930000 7.19700000 L Zn -1 -6.56590000 4.87390000 7.80820000 L O -1 -6.56590000 4.87390000 9.79980000 L Zn 0 -3.75190000 3.24930000 7.80820000 L O 0 -3.75190000 3.24930000 9.79980000 L Zn 0 -0.93800000 4.87390000 7.80820000 L O 0 -0.93800000 4.87390000 9.79980000 L Zn 0 -7.50390000 6.49850000 5.20540000 L O -1 -7.50390000 6.49850000 7.19700000 L Zn 0 -4.68990000 8.12320000 5.20540000 L O 0 -4.68990000 8.12320000 7.19700000 L Zn 0 -1.87600000 6.49850000 5.20540000 L O 0 -1.87600000 6.49850000 7.19700000 L Zn -1 -6.56590000 8.12320000 7.80820000 L O -1 -6.56590000 8.12320000 9.79980000 L Zn 0 -3.75190000 6.49850000 7.80820000 L O 0 -3.75190000 6.49850000 9.79980000 L Zn 0 -0.93800000 8.12320000 7.80820000 L O 0 -0.93800000 8.12320000 9.79980000 L Zn 0 -7.50390000 9.74780000 5.20540000 L O -1 -7.50390000 9.74780000 7.19700000 L Zn 0 -4.68990000 11.37240000 5.20540000 L O 0 -4.68990000 11.37240000 7.19700000 L Zn 0 -1.87600000 9.74780000 5.20540000 L O 0 -1.87600000 9.74780000 7.19700000 L Zn -1 -6.56590000 11.37240000 7.80820000 L O -1 -6.56590000 11.37240000 9.79980000 L Zn 0 -3.75190000 9.74780000 7.80820000 L O 0 -3.75190000 9.74780000 9.79980000 L Zn 0 -0.93800000 11.37240000 7.80820000 L O 0 -0.93800000 11.37240000 9.79980000 L Zn 0 -1.87600000 12.99710000 5.20540000 L O 0 -1.87600000 12.99710000 7.19700000 L Zn 0 -3.75190000 12.99710000 7.80820000 L O 0 -3.75190000 12.99710000 9.79980000 L Zn 0 -0.93800000 14.62170000 7.80820000 L O 0 -0.93800000 14.62170000 9.79980000 L Zn -1 -7.50390000 0.00000000 10.41090000 L O -1 -7.50390000 0.00000000 12.40250000 L Zn 0 -4.68990000 1.62460000 10.41090000 L O 0 -4.68990000 1.62460000 12.40250000 L Zn -1 -6.56590000 1.62460000 13.01360000 L O -1 -6.56590000 1.62460000 15.00520000 L Zn -1 -7.50390000 3.24930000 10.41090000 L O -1 -7.50390000 3.24930000 12.40250000 L Zn 0 -4.68990000 4.87390000 10.41090000 L O 0 -4.68990000 4.87390000 12.40250000 L Zn 0 -1.87600000 3.24930000 10.41090000 L O 0 -1.87600000 3.24930000 12.40250000 L Zn -1 -6.56590000 4.87390000 13.01360000 L O -1 -6.56590000 4.87390000 15.00520000 L Zn 0 -3.75190000 3.24930000 13.01360000 L O 0 -3.75190000 3.24930000 15.00520000 L Zn 0 -0.93800000 4.87390000 13.01360000 L O 0 -0.93800000 4.87390000 15.00520000 L Zn -1 -7.50390000 6.49850000 10.41090000 L O -1 -7.50390000 6.49850000 12.40250000 L Zn 0 -4.68990000 8.12320000 10.41090000 L O 0 -4.68990000 8.12320000 12.40250000 L Zn 0 -1.87600000 6.49850000 10.41090000 L O 0 -1.87600000 6.49850000 12.40250000 L Zn -1 -6.56590000 8.12320000 13.01360000 L O -1 -6.56590000 8.12320000 15.00520000 L Zn 0 -3.75190000 6.49850000 13.01360000 L O 0 -3.75190000 6.49850000 15.00520000 L Zn 0 -0.93800000 8.12320000 13.01360000 L O 0 -0.93800000 8.12320000 15.00520000 L Zn -1 -7.50390000 9.74780000 10.41090000 L O -1 -7.50390000 9.74780000 12.40250000 L Zn 0 -4.68990000 11.37240000 10.41090000 L O 0 -4.68990000 11.37240000 12.40250000 L Zn 0 -1.87600000 9.74780000 10.41090000 L O 0 -1.87600000 9.74780000 12.40250000 L Zn -1 -6.56590000 11.37240000 13.01360000 L O -1 -6.56590000 11.37240000 15.00520000 L Zn 0 -3.75190000 9.74780000 13.01360000 L O 0 -3.75190000 9.74780000 15.00520000 L Zn 0 -0.93800000 11.37240000 13.01360000 L O 0 -0.93800000 11.37240000 15.00520000 L Zn 0 -1.87600000 12.99710000 10.41090000 L O 0 -1.87600000 12.99710000 12.40250000 L Zn 0 -3.75190000 12.99710000 13.01360000 L O 0 -3.75190000 12.99710000 15.00520000 L Zn 0 -0.93800000 14.62170000 13.01360000 L O 0 -0.93800000 14.62170000 15.00520000 L Zn -1 -7.50390000 0.00000000 15.61630000 L Zn 0 -4.68990000 1.62460000 15.61630000 L Zn -1 -7.50390000 3.24930000 15.61630000 L Zn 0 -4.68990000 4.87390000 15.61630000 L Zn 0 -1.87600000 3.24930000 15.61630000 L Zn -1 -7.50390000 6.49850000 15.61630000 L Zn 0 -4.68990000 8.12320000 15.61630000 L Zn 0 -1.87600000 6.49850000 15.61630000 L Zn -1 -7.50390000 9.74780000 15.61630000 L Zn 0 -4.68990000 11.37240000 15.61630000 L Zn 0 -1.87600000 9.74780000 15.61630000 L Zn 0 -1.87600000 12.99710000 15.61630000 L 输出文件： New curvilinear step failed, DQL= 7.02D+00 SP=-2.06D-01. OIter 1 Iteration 1 Try 1 RMS(Cart)= 0.07083751 RMS(Int)= 0.16326873 OIter 1 Iteration 2 Try 1 RMS(Cart)= 0.01446703 RMS(Int)= 0.10854532 OIter 1 Iteration 3 Try 1 RMS(Cart)= 0.01023580 RMS(Int)= 0.15224388 OIter 1 Iteration 4 Try 1 RMS(Cart)= 0.01403792 RMS(Int)= 0.13226878 Old curvilinear step not converged, using linear step OIter 1 Iteration 1 Try 1 RMS(Cart)= 0.00036482 RMS(Int)= 0.00046129 OIter 1 Iteration 2 Try 1 RMS(Cart)= 0.00001781 RMS(Int)= 0.00048441 OIter 1 Iteration 3 Try 1 RMS(Cart)= 0.00001657 RMS(Int)= 0.00060400 OIter 1 Iteration 4 Try 1 RMS(Cart)= 0.00003574 RMS(Int)= 0.00105301 Old curvilinear step not converged, using linear step Error imposing constraints Error termination via Lnk1e in /pkg/suse11/gaussian/g09/l103.exe at Thu Jun 16 12:05:02 2011. 我冻结了部分原子，怀疑是冻结的问题，但是文献也是冻结的，文献优化完的结构几乎没变。 --------------- 如果不冻结原子，结构变化很大，不是我想要的了，而且出现下面错误： Error in internal coordinate system. Error termination via Lnk1e in /pkg/suse11/gaussian/g09/l103.exe at Thu Jun 16 22:37:39 2011. [ Last edited by cj4566 on 2011-6-16 at 20:41 ] |
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冬天里的骄阳
铁杆木虫 (正式写手)
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4楼2011-06-17 10:34:02
2楼2011-06-17 07:09:13
冬天里的骄阳
铁杆木虫 (正式写手)
- 应助: 12 (小学生)
- 金币: 7179.7
- 散金: 10
- 帖子: 387
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3楼2011-06-17 10:31:28
|
太感激了，很奇怪为什么我按上面的计算会有那错误。我就是找上面的哪文献做的，今天发现结构有点不一样，然后改过来按文献方法又算了，出现 Error in internal coordinate system.错误。这次的输入文件： %chk=01.chk %mem=2000MB %nprocs=6 #p opt oniom(b3lyp/lanl2dz:pm3) iop(5/13=1) test ZnO (-1 0 0) 0 1 0 1 0 1 O -1 4.68990000 1.62460000 4.59430000 L O -1 7.50390000 0.00000000 4.59430000 L Zn -1 6.56590000 1.62460000 5.20540000 L O -1 6.56590000 1.62460000 7.19700000 L Zn -1 4.68990000 1.62460000 7.80820000 L O -1 4.68990000 1.62460000 9.79980000 L Zn -1 7.50390000 0.00000000 7.80820000 L O -1 7.50390000 0.00000000 9.79980000 L Zn -1 6.56590000 1.62460000 10.41090000 L O -1 6.56590000 1.62460000 12.40250000 L Zn -1 4.68990000 1.62460000 13.01360000 L O -1 4.68990000 1.62460000 15.00520000 L Zn -1 7.50390000 0.00000000 13.01360000 L O -1 7.50390000 0.00000000 15.00520000 L Zn -1 6.56590000 1.62460000 15.61630000 L O -1 1.87600000 3.24930000 4.59430000 L O -1 4.68990000 4.87390000 4.59430000 L O -1 7.50390000 3.24930000 4.59430000 L Zn -1 0.93800000 4.87390000 5.20540000 L H 20 O 0 0.93800000 4.87390000 7.19700000 H Zn -1 3.75190000 3.24930000 5.20540000 L O -1 3.75190000 3.24930000 7.19700000 L Zn -1 6.56590000 4.87390000 5.20540000 L O -1 6.56590000 4.87390000 7.19700000 L Zn -1 1.87600000 3.24930000 7.80820000 L H 20 O -1 1.87600000 3.24930000 9.79980000 L H 31 Zn -1 4.68990000 4.87390000 7.80820000 L O -1 4.68990000 4.87390000 9.79980000 L Zn -1 7.50390000 3.24930000 7.80820000 L O -1 7.50390000 3.24930000 9.79980000 L Zn 0 0.93800000 4.87390000 10.41090000 H O -1 0.93800000 4.87390000 12.40250000 L H 31 Zn -1 3.75190000 3.24930000 10.41090000 L O -1 3.75190000 3.24930000 12.40250000 L Zn -1 6.56590000 4.87390000 10.41090000 L O -1 6.56590000 4.87390000 12.40250000 L Zn -1 1.87600000 3.24930000 13.01360000 L O -1 1.87600000 3.24930000 15.00520000 L Zn -1 4.68990000 4.87390000 13.01360000 L O -1 4.68990000 4.87390000 15.00520000 L Zn -1 7.50390000 3.24930000 13.01360000 L O -1 7.50390000 3.24930000 15.00520000 L Zn -1 0.93800000 4.87390000 15.61630000 L Zn -1 3.75190000 3.24930000 15.61630000 L Zn -1 6.56590000 4.87390000 15.61630000 L O -1 1.87600000 6.49850000 4.59430000 L O -1 4.68990000 8.12320000 4.59430000 L O -1 7.50390000 6.49850000 4.59430000 L Zn -1 0.93800000 8.12320000 5.20540000 L H 50 O 0 0.93800000 8.12320000 7.19700000 H Zn -1 3.75190000 6.49850000 5.20540000 L O -1 3.75190000 6.49850000 7.19700000 L H 55 Zn -1 6.56590000 8.12320000 5.20540000 L O -1 6.56590000 8.12320000 7.19700000 L Zn 0 1.87600000 6.49850000 7.80820000 H O 0 1.87600000 6.49850000 9.79980000 H Zn -1 4.68990000 8.12320000 7.80820000 L O -1 4.68990000 8.12320000 9.79980000 L Zn -1 7.50390000 6.49850000 7.80820000 L O -1 7.50390000 6.49850000 9.79980000 L Zn 0 0.93800000 8.12320000 10.41090000 H O -1 0.93800000 8.12320000 12.40250000 L H 61 Zn -1 3.75190000 6.49850000 10.41090000 L H 56 O -1 3.75190000 6.49850000 12.40250000 L Zn -1 6.56590000 8.12320000 10.41090000 L O -1 6.56590000 8.12320000 12.40250000 L Zn -1 1.87600000 6.49850000 13.01360000 L O -1 1.87600000 6.49850000 15.00520000 L Zn -1 4.68990000 8.12320000 13.01360000 L O -1 4.68990000 8.12320000 15.00520000 L Zn -1 7.50390000 6.49850000 13.01360000 L O -1 7.50390000 6.49850000 15.00520000 L Zn -1 0.93800000 8.12320000 15.61630000 L Zn -1 3.75190000 6.49850000 15.61630000 L Zn -1 6.56590000 8.12320000 15.61630000 L O -1 1.87600000 9.74780000 4.59430000 L O -1 4.68990000 11.37240000 4.59430000 L O -1 7.50390000 9.74780000 4.59430000 L Zn -1 0.93800000 11.37240000 5.20540000 L H 80 O 0 0.93800000 11.37240000 7.19700000 H Zn -1 3.75190000 9.74780000 5.20540000 L O -1 3.75190000 9.74780000 7.19700000 L H 85 Zn -1 6.56590000 11.37240000 5.20540000 L O -1 6.56590000 11.37240000 7.19700000 L Zn 0 1.87600000 9.74780000 7.80820000 H O 0 1.87600000 9.74780000 9.79980000 H Zn -1 4.68990000 11.37240000 7.80820000 L O -1 4.68990000 11.37240000 9.79980000 L Zn -1 7.50390000 9.74780000 7.80820000 L O -1 7.50390000 9.74780000 9.79980000 L Zn 0 0.93800000 11.37240000 10.41090000 H O -1 0.93800000 11.37240000 12.40250000 L H 91 Zn -1 3.75190000 9.74780000 10.41090000 L H 86 O -1 3.75190000 9.74780000 12.40250000 L Zn -1 6.56590000 11.37240000 10.41090000 L O -1 6.56590000 11.37240000 12.40250000 L Zn -1 1.87600000 9.74780000 13.01360000 L O -1 1.87600000 9.74780000 15.00520000 L Zn -1 4.68990000 11.37240000 13.01360000 L O -1 4.68990000 11.37240000 15.00520000 L Zn -1 7.50390000 9.74780000 13.01360000 L O -1 7.50390000 9.74780000 15.00520000 L Zn -1 0.93800000 11.37240000 15.61630000 L Zn -1 3.75190000 9.74780000 15.61630000 L Zn -1 6.56590000 11.37240000 15.61630000 L O -1 1.87600000 12.99710000 4.59430000 L Zn -1 0.93800000 14.62170000 5.20540000 L H 108 O 0 0.93800000 14.62170000 7.19700000 H Zn -1 3.75190000 12.99710000 5.20540000 L O -1 3.75190000 12.99710000 7.19700000 L H 111 Zn 0 1.87600000 12.99710000 7.80820000 H O 0 1.87600000 12.99710000 9.79980000 H Zn 0 0.93800000 14.62170000 10.41090000 H O -1 0.93800000 14.62170000 12.40250000 L H 113 Zn -1 3.75190000 12.99710000 10.41090000 L H 112 O -1 3.75190000 12.99710000 12.40250000 L Zn -1 1.87600000 12.99710000 13.01360000 L O -1 1.87600000 12.99710000 15.00520000 L Zn -1 0.93800000 14.62170000 15.61630000 L Zn -1 3.75190000 12.99710000 15.61630000 L 输出文件： Error in internal coordinate system. Error termination via Lnk1e in /pkg/suse11/gaussian/g09/l103.exe at Fri Jun 17 10:49:22 2011. 这是什么原因呢？谢谢了 我是高斯纯新手，PM3是什么都没查，不好意思啊，以为oniom的low层都用分子动力学。 |
5楼2011-06-17 11:08:29
