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[求助]
ONIOM的Error imposing constraints錯誤
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最近用ONIOM對氧化鋅cluster優(yōu)化時總出錯，高手出來指點一下吧，謝謝了。 我按照小木蟲上的經(jīng)驗，先將體系都設成low層，用分子動力學進行了測試，和分層時候的錯誤是一樣的。我的輸入文件： %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 輸出文件： 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. 我凍結了部分原子，懷疑是凍結的問題，但是文獻也是凍結的，文獻優(yōu)化完的結構幾乎沒變。 --------------- 如果不凍結原子，結構變化很大，不是我想要的了，而且出現(xiàn)下面錯誤： 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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2樓2011-06-17 07:09:13
冬天里的驕陽
鐵桿木蟲 (正式寫手)
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3樓2011-06-17 10:31:28
冬天里的驕陽
鐵桿木蟲 (正式寫手)
- 應助: 12 (小學生)
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4樓2011-06-17 10:34:02
|
太感激了，很奇怪為什么我按上面的計算會有那錯誤。我就是找上面的哪文獻做的，今天發(fā)現(xiàn)結構有點不一樣，然后改過來按文獻方法又算了，出現(xiàn) Error in internal coordinate system.錯誤。這次的輸入文件： %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 輸出文件： Error in internal coordinate system. Error termination via Lnk1e in /pkg/suse11/gaussian/g09/l103.exe at Fri Jun 17 10:49:22 2011. 這是什么原因呢？謝謝了 我是高斯純新手，PM3是什么都沒查，不好意思啊，以為oniom的low層都用分子動力學。 |
5樓2011-06-17 11:08:29
6樓2011-06-17 11:10:08
冬天里的驕陽
鐵桿木蟲 (正式寫手)
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7樓2011-06-17 15:13:55
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[考研] 295求調劑 +3 | 一志愿京區(qū)211 2026-03-18 | 5/250 |
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[考研] 材料與化工一志愿南昌大學327求調劑推薦 +8 | Ncdx123456 2026-03-13 | 9/450 |
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[考研] 297求調劑 +8 | 戲精丹丹丹 2026-03-17 | 8/400 |
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[考研] 301求調劑 +9 | yy要上岸呀 2026-03-17 | 9/450 |
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[考研] 考研求調劑 +3 | 橘頌. 2026-03-17 | 4/200 |
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[考研] 26考研求調劑 +6 | 丶宏Sir 2026-03-13 | 6/300 |
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[論文投稿] 有沒有大佬發(fā)小論文能帶我個二作 +3 | 增銳漏人 2026-03-17 | 4/200 |
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[考研] 一志愿，福州大學材料專碩339分求調劑 +3 | 木子momo青爭 2026-03-15 | 3/150 |
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[考研] 080500，材料學碩302分求調劑學校 +4 | 初識可樂 2026-03-14 | 5/250 |
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[考研] 289求調劑 +4 | 這么名字咋樣 2026-03-14 | 6/300 |
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[考研] 304求調劑 +7 | 7712b 2026-03-13 | 7/350 |
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