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jackson520金虫 (初入文坛)
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[求助]
gaussion优化结构出现l502错误
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本人是高斯新手，请大家帮我看看我优化的结果出错在哪里，我优化的是一个鸟嘌呤，带一个单电子，下面是输入文件 %chk=6064.chk %mem=60MW %nproc=1 # opt=calcfc hf/3-21g geom=connectivity Title Card Required 0 2 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 C 4 B4 3 A3 2 D2 O 5 B5 4 A4 3 D3 N 1 B6 2 A5 3 D4 N 4 B7 3 A6 2 D5 N 3 B8 2 A7 1 D6 C 8 B9 4 A8 3 D7 N 1 B10 2 A9 3 D8 C 9 B11 3 A10 2 D9 H 12 B12 9 A11 3 D10 H 11 B13 1 A12 2 D11 H 11 B14 1 A13 2 D12 C 12 B15 9 A14 3 D13 H 16 B16 12 A15 9 D14 H 16 B17 12 A16 9 D15 C 16 B18 12 A17 9 D16 C 19 B19 16 A18 12 D17 O 20 B20 19 A19 16 D18 C 20 B21 19 A20 16 D19 H 22 B22 20 A21 19 D20 H 20 B23 19 A22 16 D21 O 19 B24 16 A23 12 D22 H 25 B25 19 A24 16 D23 H 22 B26 20 A25 19 D24 O 22 B27 20 A26 19 D25 H 28 B28 22 A27 20 D26 H 19 B29 16 A28 12 D27 O 10 B30 8 A29 4 D28 H 8 B31 4 A30 3 D29 B1 1.31436796 B2 1.37171204 B3 1.39920086 B4 1.44028234 B5 1.24181977 B6 1.37436208 B7 1.39261365 B8 1.37644705 B9 1.32653693 B10 1.47000000 B11 1.47000000 B12 1.07000000 B13 1.00000000 B14 1.00000000 B15 1.54000000 B16 1.07000000 B17 1.07000000 B18 1.54000000 B19 1.59662363 B20 1.53000000 B21 1.54000000 B22 1.07000000 B23 1.07000000 B24 1.43000000 B25 0.96000000 B26 1.07000000 B27 1.43000000 B28 0.96000000 B29 1.07000000 B30 1.43000000 B31 1.00000000 A1 113.10796925 A2 127.63403547 A3 119.68177538 A4 130.46749703 A5 123.88820771 A6 110.35777477 A7 126.68325608 A8 104.99304699 A9 119.34217757 A10 125.37892024 A11 109.47120255 A12 120.00000000 A13 120.00000000 A14 109.47123134 A15 109.47120255 A16 109.47123134 A17 109.47120255 A18 93.71034166 A19 105.50147545 A20 110.23944216 A21 109.47122063 A22 110.23944216 A23 109.47123134 A24 109.50000006 A25 109.47122063 A26 109.47122063 A27 109.50000006 A28 114.10679087 A29 125.37221940 A30 127.50347650 D1 0.00000000 D2 0.00000000 D3 180.00000000 D4 0.00000000 D5 180.00000000 D6 180.00000000 D7 0.00000000 D8 180.00000000 D9 0.00000000 D10 59.88890740 D11 0.00000000 D12 -180.00000000 D13 179.88890000 D14 -59.96053227 D15 60.03946034 D16 -179.96054706 D17 -51.07976420 D18 28.15257207 D19 -90.85278607 D20 167.53592278 D21 147.15793021 D22 60.02738477 D23 144.98631270 D24 -72.46407722 D25 47.53592278 D26 -172.93770051 D27 -169.49533813 D28 180.00000000 D29 -180.00000000 1 2 1.0 7 2.0 11 1.0 2 3 2.0 3 4 1.0 9 1.0 4 5 1.0 8 1.0 5 6 2.0 7 1.0 6 7 8 10 1.0 32 1.0 9 10 1.0 12 1.0 10 31 2.0 11 14 1.0 15 1.0 12 13 1.0 16 1.0 21 1.0 13 14 15 16 17 1.0 18 1.0 19 1.0 17 18 19 20 1.0 25 1.0 30 1.0 20 21 1.0 22 1.0 24 1.0 21 22 23 1.0 27 1.0 28 1.0 23 24 25 26 1.0 26 27 28 29 1.0 29 30 31 32 log文件里面提示是l502出错，收敛失败，希望大家能帮我看看怎样解决，下面是log文件 The electronic state of the initial guess is 2-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 10 Erem= -1026.31192407134 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 >>>>>>>>>> Convergence criterion not met. SCF Done: E(UHF) = -1026.31233920 A.U. after 129 cycles Convg = 0.2144D-04 -V/T = 2.0035 S**2 = 1.1994 Annihilation of the first spin contaminant: S**2 before annihilation 1.1994, after 0.8672 Convergence failure -- run terminated. Error termination via Lnk1e in C:\G03W\l502.exe at Wed Jun 06 16:55:17 2012. Job cpu time: 0 days 0 hours 23 minutes 25.0 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 2 Scr= 1 |
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书万里
木虫 (著名写手)
历史控+原著控
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2楼2012-06-06 22:55:42
yjcmwgk
禁虫 (文坛精英)
密度泛函·小卒
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【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
jackson520: 金币+10, ★有帮助, 谢谢啊 呵呵 我确实不是太懂 2012-06-07 09:22:14
gmy1990: 金币+3 2012-06-07 21:36:04
感谢参与，应助指数 +1
jackson520: 金币+10, ★有帮助, 谢谢啊 呵呵 我确实不是太懂 2012-06-07 09:22:14
gmy1990: 金币+3 2012-06-07 21:36:04
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你为什么要opt=calcfc呢？嫌你的电脑不够累？ 好吧，你加了calcfc，把电脑累的要死，却只要求一个hf/3-21g理论水平下的结构。无语啊无语 # opt blyp/6-31g(d) geom=connectivity 给你新写一个命令行（这个结构没必要采用b3lyp了，blyp足够胜任） |
3楼2012-06-07 08:37:16
yjcmwgk
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密度泛函·小卒
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jackson5204楼2012-06-07 08:38:02
jackson520
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5楼2012-06-07 09:33:55
