[CP2K-user] [CP2K:21227] Strange scf convergence

[yang]

Dear cp2k community

I am a new user of cp2k, and I am trying to do an energy calculation of a 
WO3 slab. In the DIAGONALIZATION subsection, the default ALGORITHM setup 
could not converge the calculation. I tried with DAVIDSON, and managed to 
get the calculation "converged". However, when I checked the calculation 
process, I found that the calculation might not truely converged. Here is 
the scf process:

 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy   
 Change
  
------------------------------------------------------------------------------
  POISSON| Poisson solver converged in 1 iteration. 
     1 NoMix/Dav.  0.40E+00   14.1     1.93787018    -10893.8156308417 
-1.09E+04
  POISSON| Poisson solver converged in 1 iteration. 
     2 Broy./Dav.  0.40E+00   10.2    11.49045924    -10758.8227421560 
 1.35E+02
  POISSON| Poisson solver converged in 1 iteration. 
     3 Broy./Dav.  0.40E+00   10.2    10.46847170    -10578.0479201526 
 1.81E+02
  POISSON| Poisson solver converged in 1 iteration. 
     4 Broy./Dav.  0.40E+00   10.2     5.59099113    -10730.9251099218 
-1.53E+02
  POISSON| Poisson solver converged in 1 iteration. 
     5 Broy./Dav.  0.40E+00   10.3     0.42627641    -10899.9810917096 
-1.69E+02
  POISSON| Poisson solver converged in 1 iteration. 
     6 Broy./Dav.  0.40E+00   10.3     1.69147304    -11052.8641341044 
-1.53E+02
  POISSON| Poisson solver converged in 1 iteration. 
     7 Broy./Dav.  0.40E+00   10.3     1.32338206    -11163.3699094426 
-1.11E+02
  POISSON| Poisson solver converged in 1 iteration. 
     8 Broy./Dav.  0.40E+00   10.4     0.87180172    -11201.9004837754 
-3.85E+01
  POISSON| Poisson solver converged in 1 iteration. 
     9 Broy./Dav.  0.40E+00   10.4     1.44385395    -11197.9567093136 
 3.94E+00
  POISSON| Poisson solver converged in 1 iteration. 
    10 Broy./Dav.  0.40E+00   10.5     1.80357315    -11190.5487526823 
 7.41E+00
  POISSON| Poisson solver converged in 1 iteration. 
    11 Broy./Dav.  0.40E+00   10.5     1.78527179    -11189.7848723211 
 7.64E-01
  POISSON| Poisson solver converged in 1 iteration. 
    12 Broy./Dav.  0.40E+00   10.5     1.29607565    -11222.0507220931 
-3.23E+01
  POISSON| Poisson solver converged in 1 iteration. 
    13 Broy./Dav.  0.40E+00   10.5     1.90950247    -11205.3665241203 
 1.67E+01
  POISSON| Poisson solver converged in 1 iteration. 
    14 Broy./Dav.  0.40E+00   10.5     1.78003821    -11180.9128705079 
 2.45E+01
  POISSON| Poisson solver converged in 1 iteration. 
    15 Broy./Dav.  0.40E+00   10.5     0.47105641    -11168.1744067137 
 1.27E+01
  POISSON| Poisson solver converged in 1 iteration. 
    16 Broy./Dav.  0.40E+00   10.5     0.70553900    -11164.5328141507 
 3.64E+00
  POISSON| Poisson solver converged in 1 iteration. 
    17 Broy./Dav.  0.40E+00   10.5     1.81922711    -11167.2807185098 
-2.75E+00
  POISSON| Poisson solver converged in 1 iteration. 
    18 Broy./Dav.  0.40E+00   10.5     1.78067717    -11177.8700988120 
-1.06E+01
  POISSON| Poisson solver converged in 1 iteration. 
    19 Broy./Dav.  0.40E+00   10.5     1.19231111    -11194.6481976790 
-1.68E+01
  POISSON| Poisson solver converged in 1 iteration. 
    20 Broy./Dav.  0.40E+00   16.3     1.75890726    -11195.3644120988 
-7.16E-01
  POISSON| Poisson solver converged in 1 iteration. 
    21 Broy./Dav.  0.40E+00   10.5     1.82585112    -11169.2912594905 
 2.61E+01
  POISSON| Poisson solver converged in 1 iteration. 
    22 Broy./Dav.  0.40E+00   10.5     1.81789781    -11188.2772906849 
-1.90E+01
  POISSON| Poisson solver converged in 1 iteration. 
    23 Broy./Dav.  0.40E+00   11.4     1.89034157    -11187.8785538563 
 3.99E-01
  POISSON| Poisson solver converged in 1 iteration. 
    24 Broy./Dav.  0.40E+00   11.7     1.48829146    -11432.8928813799 
-2.45E+02
  POISSON| Poisson solver converged in 1 iteration. 
    25 Broy./Dav.  0.40E+00   11.3     1.70554652    -11406.3661456862 
 2.65E+01
  POISSON| Poisson solver converged in 1 iteration. 
    26 Broy./Dav.  0.40E+00   10.5     0.20119363    -12615.6648838136 
-1.21E+03
  POISSON| Poisson solver converged in 1 iteration. 
    27 Broy./Dav.  0.40E+00   10.8     1.63762659    -12617.0960578040 
-1.43E+00
  POISSON| Poisson solver converged in 1 iteration. 
    28 Broy./Dav.  0.40E+00   10.8     1.69812030    -12569.0102432443 
 4.81E+01
  POISSON| Poisson solver converged in 1 iteration. 
    29 Broy./Dav.  0.40E+00   10.8     1.75467632    -12579.9263952916 
-1.09E+01
  POISSON| Poisson solver converged in 1 iteration. 
    30 Broy./Dav.  0.40E+00   10.6     1.95426159    -12553.9918582203 
 2.59E+01
  POISSON| Poisson solver converged in 1 iteration. 
    31 Broy./Dav.  0.40E+00   10.6     1.75567134    -14110.1762008493 
-1.56E+03
  POISSON| Poisson solver converged in 1 iteration. 
    32 Broy./Dav.  0.40E+00    9.0     1.69536393    -12882.0530608784 
 1.23E+03
  POISSON| Poisson solver converged in 1 iteration. 
    33 Broy./Dav.  0.40E+00    7.1     0.0000E+00    -14218.4234146328 
-1.34E+03

  *** SCF run converged in    33 steps ***

Could anyone tell me what happened? I attached the input file for 
references.

Thanks and regards

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