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高斯优化结构，出现Rare condition: small coef for，如何解决呢？具体内容如下： Leave Link 401 at Sat Nov 21 02:31:50 2015, MaxMem= 400000000 cpu: 91.7 (Enter /usr/local/g09/l502.exe)
Closed shell SCF:
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.
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
1056370 words used for storage of precomputed grid.
IEnd= 3010276 IEndB= 3010276 NGot= 400000000 MDV= 397647165
LenX= 397647165 LenY= 397006365
Fock matrices will be formed incrementally for 20 cycles.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 0 NGrid= 0.
Symmetry not used in FoFCou.
FMM levels: 10 Number of levels for PrismC: 9
E= -3146.32967510938
DIIS: error= 1.10D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -3146.32967510938 IErMin= 1 ErrMin= 1.10D-03
ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 3.87D-04 BMatP= 3.87D-04
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.021 Goal= None Shift= 0.000
GapD= 0.021 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1.
Damping current iteration by 2.50D-01
RMSDP=5.50D-04 MaxDP=1.11D-02 OVMax= 4.63D-03
Cycle 2 Pass 0 IDiag 1:
RMSU= 9.68D-05 CP: 9.99D-01
E= -3146.32980608292 Delta-E= -0.000130973540 Rises=F Damp=T
DIIS: error= 8.18D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -3146.32980608292 IErMin= 2 ErrMin= 8.18D-04
ErrMax= 8.18D-04 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 3.87D-04
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.18D-03
Coeff-Com: -0.303D+01 0.403D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.301D+01 0.401D+01
Gap= 0.015 Goal= None Shift= 0.000
RMSDP=3.81D-04 MaxDP=8.14D-03 DE=-1.31D-04 OVMax= 3.04D-03
Cycle 3 Pass 0 IDiag 1:
RMSU= 1.11D-04 CP: 9.97D-01 3.00D+00
E= -3146.33028861421 Delta-E= -0.000482531292 Rises=F Damp=F
DIIS: error= 3.11D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -3146.33028861421 IErMin= 3 ErrMin= 3.11D-04
ErrMax= 3.11D-04 EMaxC= 1.00D-01 BMatC= 4.96D-06 BMatP= 2.24D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.11D-03
Coeff-Com: -0.111D+01 0.145D+01 0.664D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.111D+01 0.144D+01 0.665D+00
Gap= 0.015 Goal= None Shift= 0.000
RMSDP=5.88D-05 MaxDP=1.91D-03 DE=-4.83D-04 OVMax= 2.82D-02
Cycle 4 Pass 0 IDiag 1:
RMSU= 4.15D-05 CP: 9.97D-01 3.00D+00 9.84D-01
E= -3146.32988282154 Delta-E= 0.000405792676 Rises=F Damp=F
DIIS: error= 2.83D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin= -3146.33028861421 IErMin= 3 ErrMin= 3.11D-04
ErrMax= 2.83D-03 EMaxC= 1.00D-01 BMatC= 1.88D-04 BMatP= 4.96D-06
IDIUse=3 WtCom= 1.58D-01 WtEn= 8.42D-01
Coeff-Com: -0.781D+00 0.101D+01 0.693D+00 0.809D-01
Coeff-En: 0.000D+00 0.000D+00 0.995D+00 0.454D-02
Coeff: -0.124D+00 0.159D+00 0.948D+00 0.166D-01
Gap= 0.015 Goal= None Shift= 0.000
RMSDP=2.40D-05 MaxDP=4.99D-04 DE= 4.06D-04 OVMax= 6.05D-03
Cycle 5 Pass 0 IDiag 1:
RMSU= 5.95D-06 CP: 9.97D-01 3.00D+00 9.60D-01 1.38D+00
E= -3146.32965840254 Delta-E= 0.000224419000 Rises=F Damp=F
DIIS: error= 3.49D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 3 EnMin= -3146.33028861421 IErMin= 3 ErrMin= 3.11D-04
ErrMax= 3.49D-03 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 4.96D-06
IDIUse=3 WtCom= 1.45D-01 WtEn= 8.55D-01
Rare condition: small coef for
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发表于 Post on 2015-11-22 15:11:09
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发表于 Post on 2015-11-22 16:15:11
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