[CP2K-user] [CP2K:21229] Strange scf convergence

[yang]

Actually cp2k found the convergence became 0 and quit automaticly. But the 
energy difference clearly showed that it did not converge.

I don't know why convergence suddenly became zero...

在2025年3月2日星期日 UTC+8 18:01:43<Muhammad Rafiq> 写道：

> Incease the iterations
>
>
> On Sun, 2 Mar 2025 at 5:56 PM, yang <rabbitkil... 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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>>
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