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cj4566

木虫 (正式写手)

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[求助] ONIOM的Error imposing constraints错误

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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1楼 2011-06-16 20:13:17

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

cj4566

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怎么没人回答呢？

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2楼2011-06-17 07:09:13

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

冬天里的骄阳

铁杆木虫 (正式写手)

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【答案】应助回帖

cj4566(金币+10): 谢谢！ 2011-06-17 11:10:36

参考文献J. Phys. Chem. C, 2009, 113 (4), pp 1474–1485
话说PM3并不是分子动力学吧
你这个结构我优化了一下，没有你说的那个错误

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3楼2011-06-17 10:31:28

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

冬天里的骄阳

铁杆木虫 (正式写手)

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【答案】应助回帖

补充：
lz的冻结选择并不好，起码我按照你给定的格式优化，结构变化很大，按参考文献再认真选择合适的冻结原子吧

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4楼2011-06-17 10:34:02

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

cj4566

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引用回帖:

Originally posted by 冬天里的骄阳 at 2011-06-17 10:31:28:
参考文献J. Phys. Chem. C, 2009, 113 (4), pp 1474–1485
话说PM3并不是分子动力学吧
你这个结构我优化了一下，没有你说的那个错误

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。

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5楼2011-06-17 11:08:29

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引用回帖:

Originally posted by 冬天里的骄阳 at 2011-06-17 10:34:02:
补充：
lz的冻结选择并不好，起码我按照你给定的格式优化，结构变化很大，按参考文献再认真选择合适的冻结原子吧

恩结构是有点问题，后来修改了又出现新的错误，麻烦高手指点一下。。。

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6楼2011-06-17 11:10:08

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【答案】应助回帖

cj4566(金币+10): 太强了，谢谢！ 2011-06-17 16:03:27

一般L103这样的错误，就是坐标的问题，g03是没有这样的问题的，g09才有，关键词写上opt=cartesian就没问题

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