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[交流]
【讨论】使用高斯计算是有点错误，大家讨论一下
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| 本人在使用高斯优化结构是经常出现2070错误，不晓得是怎么回事，希望大家给点建议。谢谢哈 |
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使用高斯计算是有点错误，大家讨论一下.这是我的输出文件，谢谢大家
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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. EnCoef did 3 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations 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 Matrix for removal 4 Erem= -1392.09528348505 Crem= 0.000D+00 Matrix for removal 5 Erem= -1392.09722521256 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 3 Erem= -1392.09844609763 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 3 Erem= -1392.09980287213 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 11 Erem= -1392.09985583498 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 11 Erem= -1392.10020620896 Crem= 0.000D+00 Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 10 Erem= -1392.10093376004 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 2 Erem= -1392.10117407293 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -1392.10152541290 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -1392.10159713961 Crem= 0.000D+00 Matrix for removal 19 Erem= -1392.10133272448 Crem= 0.000D+00 Matrix for removal 19 Erem= -1392.10136002514 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -1392.10169111782 Crem= 0.000D+00 Matrix for removal 19 Erem= -1392.10132724633 Crem= 0.000D+00 Matrix for removal 19 Erem= -1392.10134151873 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 18 Erem= -1392.10173526349 Crem= 0.000D+00 Matrix for removal 18 Erem= -1392.10131595575 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 18 Erem= -1392.10132085954 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -1392.10156308558 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -1392.10155961351 Crem= 0.000D+00 Matrix for removal 19 Erem= -1392.10148231758 Crem= 0.000D+00 Matrix for removal 19 Erem= -1392.10168520479 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -1392.10169645943 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -1392.10151505794 Crem= 0.000D+00 Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -1392.10151245432 Crem= 0.000D+00 Matrix for removal 19 Erem= -1392.10148473699 Crem= 0.000D+00 Matrix for removal 19 Erem= -1392.10148582109 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -1392.10153236155 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 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 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 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 >>>>>>>>>> Convergence criterion not met. SCF Done: E(UB+HF-LYP) = -1392.10368087 A.U. after 129 cycles Convg = 0.2266D-04 -V/T = 2.0087 S**2 = 1.8722 Annihilation of the first spin contaminant: S**2 before annihilation 1.8722, after 1.3232 Convergence failure -- run terminated. Error termination via Lnk1e in d:\G03\l502.exe at Sun Aug 09 23:47:24 2009. Job cpu time: 0 days 10 hours 31 minutes 9.0 seconds. File lengths (MBytes): RWF= 152 Int= 0 D2E= 0 Chk= 4 Scr= 1 |
9楼2009-08-10 10:03:24
erylingjet
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2楼2009-08-06 20:21:14
4楼2009-08-06 21:02:14
szmeng
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5楼2009-08-06 21:17:59