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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(shè)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(jié)了部分原子,懷疑是凍結(jié)的問題,但是文獻也是凍結(jié)的,文獻優(yōu)化完的結(jié)構(gòu)幾乎沒變。 --------------- 如果不凍結(jié)原子,結(jié)構(gòu)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 ] |
鐵桿木蟲 (正式寫手)
鐵桿木蟲 (正式寫手)
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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(jié)構(gòu)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。 |
鐵桿木蟲 (正式寫手)
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