[CP2K-user] [CP2K:21228] Strange scf convergence

Muhammad Rafiq rafiq789.ra at gmail.com
Sun Mar 2 10:00:14 UTC 2025


Incease the iterations


On Sun, 2 Mar 2025 at 5:56 PM, yang <rabbitkiller7541102 at gmail.com> wrote:

> 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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