[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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