[CPMD-list] Problem in subroutine SOLVE

[Masroor Ahmad]

Hi list,
I got the following message while trying to converge wavefunction in an 
geometry optimization step.
What could be the reason for SOLVE to halt?
Thanks.
****************************************************************
 *** TOTAL STEP NR.    65           GEOMETRY STEP NR.      1  ***
 *** GNMAX=  6.591946E-02                ETOT=   -169.812863  ***
 *** GNORM=  2.024372E-02               DETOT=     0.000E+00  ***
 *** CNSTR=  0.000000E+00                TCPU=        392.46  ***
 ****************************************************************
   1  8.530E-03   2.847E-03    -169.524733    2.881E-01      6.56
   2  5.646E-03   6.238E-04    -169.790442   -2.657E-01      5.18
   3  3.581E-03   3.392E-04    -169.810740   -2.030E-02      4.21
   4  5.103E-03   2.220E-04    -169.813858   -3.118E-03      3.51
   5  3.609E-03   1.262E-04    -169.816197   -2.339E-03      3.69
   6  3.205E-03   8.779E-05    -169.816788   -5.913E-04      3.76
   7  1.721E-03   5.533E-05    -169.817167   -3.789E-04      3.78
   8  1.144E-03   4.078E-05    -169.817307   -1.399E-04      4.02
   9  7.509E-04   3.076E-05    -169.817391   -8.437E-05      4.81
  10  4.298E-04   2.363E-05    -169.817447   -5.511E-05      7.32
  11  3.966E-04   1.847E-05    -169.817486   -3.992E-05      5.96
  12  3.295E-04   1.527E-05    -169.817506   -1.983E-05      5.58
  13  2.318E-04   1.257E-05    -169.817520   -1.383E-05      4.08
  14  1.670E-04   1.024E-05    -169.817532   -1.157E-05      3.91
  15  1.032E-04   8.411E-06    -169.817539   -7.721E-06      3.86
  16  9.595E-05   6.966E-06    -169.817545   -5.455E-06      3.84
  17  9.209E-05   5.941E-06    -169.817549   -3.711E-06      3.88
  18  7.854E-05   5.117E-06    -169.817551   -2.726E-06      3.88
  19  8.320E-05   4.460E-06    -169.817553   -1.946E-06      3.97
  20  7.177E-05   3.886E-06    -169.817555   -1.531E-06      3.88
 SOLVE! INFO= 10


 PROGRAM STOPS IN SUBROUTINE SOLVE| DO NO SUCCEEDED IN SOLVING [PROC=   0]


-- 
Your's truly
Masroor Ahmad

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