24小时热门版块排行榜

返回列表

lishiyi0626

铁虫 (初入文坛)

应助: 1 (幼儿园)
金币: 14
散金: 14
帖子: 21
在线: 27小时
虫号: 3123469
注册: 2014-04-09
专业: 资源化工

[求助] 高斯错误l1002，求助问题出在哪? 已有2人参与

Minotr:  Closed shell wavefunction.
      IDoAtm=11111111111111111111111111111111111111111111111111
      IDoAtm=11111111111111111111111111111111111
      Direct CPHF calculation.
      Differentiating once with respect to electric field.
            with respect to dipole field.
      Differentiating once with respect to nuclear coordinates.
      Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
      Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
      NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
      MDV=    33553578 using IRadAn=    2.
Generate precomputed XC quadrature information.
      Solving linear equations simultaneously, MaxMat=    72.
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= 27 NMatS0= 27 NMatT0= 0 NMatD0= 27 NMtDS0= 0 NMtDT0= 0
      I1Cent=          0 NGrid=          0.
Symmetry not used in FoFCou.
FMM levels:  10  Number of levels for PrismC: 9
      There are 258 degrees of freedom in the 1st order CPHF.  IDoFFX=5.
Will reuse 3 saved solutions.
255 vectors produced by pass  0 Test12= 4.85D-14 1.00D-09 XBig12= 2.14D-01 1.68D-01.
AX will form 27 AO Fock derivatives at one time.
255 vectors produced by pass  1 Test12= 4.85D-14 1.00D-09 XBig12= 1.07D-01 7.29D-02.
255 vectors produced by pass  2 Test12= 4.85D-14 1.00D-09 XBig12= 3.86D-04 2.88D-03.
252 vectors produced by pass  3 Test12= 4.85D-14 1.00D-09 XBig12= 1.06D-06 2.36D-04.
252 vectors produced by pass  4 Test12= 4.85D-14 1.00D-09 XBig12= 2.19D-09 1.31D-05.
141 vectors produced by pass  5 Test12= 4.85D-14 1.00D-09 XBig12= 2.02D-12 2.96D-07.
   27 vectors produced by pass  6 Test12= 4.85D-14 1.00D-09 XBig12= 2.27D-15 6.15D-09.
   12 vectors produced by pass  7 Test12= 4.85D-14 1.00D-09 XBig12= 1.18D-15 2.99D-09.
   7 vectors produced by pass  8 Test12= 4.85D-14 1.00D-09 XBig12= 1.12D-15 1.99D-09.
   5 vectors produced by pass  9 Test12= 4.85D-14 1.00D-09 XBig12= 8.86D-16 3.01D-09.
Inverted reduced A of dimension  1461 with in-core refinement.
FullF1:  Do perturbations 1 to    3.
Isotropic polarizability for W= 0.000000    533.00 Bohr**3.
Spurious integrated density or basis function:
NE=  306 NElCor= 0 El error=9.97D-04 rel=3.16D-06 Tolerance=1.00D-03
Shell 86    absolute error=2.65D-02             Tolerance=1.20D-02
Shell 81    signed error=8.95D-04             Tolerance=1.00D-01
Inaccurate quadrature in CalDSu.
Error termination via Lnk1e in /apps/g09/l1002.exe at Tue Jan  6 05:03:33 2015.
Job cpu time:  0 days  8 hours 12 minutes 45.5 seconds.
File lengths (MBytes):  RWF= 2537 Int=    0 D2E=    0 Chk=    4 Scr=    1

回复此楼