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yuhuobuku

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[交流] 【求助】优化错误

The polynomial fit failed. Using point 1. 这个错误怎么解决用scf=qc 卡在508

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yuhuobuku

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The polynomial fit failed.  Using point  1.
   An  expanding polynomial of degree 16 produced  0.0000
Search did not lower the energy significantly.
No lower point found -- switch to steepest descent.
   ILin= 1 X=0.000D+00 Y=-2.450850125286D+03 DE= 0.00D+00
   ILin= 2 X=1.000D+00 Y=-2.450850125252D+03 DE= 3.41D-08
   ILin= 3 X=7.071D-01 Y=-2.450850125269D+03 DE= 1.70D-08
   ILin= 4 X=5.000D-01 Y=-2.450850125278D+03 DE= 8.47D-09
   ILin= 5 X=3.536D-01 Y=-2.450850125282D+03 DE= 4.20D-09
   ILin= 6 X=2.500D-01 Y=-2.450850125284D+03 DE= 2.09D-09
   ILin= 7 X=1.768D-01 Y=-2.450850125285D+03 DE= 1.05D-09
   ILin= 8 X=1.250D-01 Y=-2.450850125286D+03 DE= 5.27D-10
   ILin= 9 X=8.839D-02 Y=-2.450850125286D+03 DE= 2.64D-10
   ILin=10 X=6.250D-02 Y=-2.450850125286D+03 DE= 1.31D-10
   ILin=11 X=4.419D-02 Y=-2.450850125286D+03 DE= 6.55D-11
   ILin=12 X=3.125D-02 Y=-2.450850125286D+03 DE= 3.14D-11
   ILin=13 X=2.210D-02 Y=-2.450850125286D+03 DE= 2.05D-11
   ILin=14 X=1.562D-02 Y=-2.450850125286D+03 DE= 1.73D-11
   ILin=15 X=1.105D-02 Y=-2.450850125286D+03 DE= 1.73D-11
   ILin=16 X=7.812D-03 Y=-2.450850125286D+03 DE= 3.64D-12
The polynomial fit failed.  Using point  1.
   A contracting polynomial of degree 16 produced  0.0000
Search did not lower the energy significantly.
No lower point found -- run aborted.
Error termination via Lnk1e in /public1/Gauss03/G03_D02_Intel_EM64/g03/l508.exe at Fri Jun 26 10:57:55 2009.
Job cpu time:  1 days  2 hours 34 minutes 25.9 seconds.
File lengths (MBytes):  RWF=  36845 Int=    0 D2E=    0 Chk=    15 Scr=    1