[CP2K-user] [CP2K:20633] Spin polarized calculation not converge

[Cheng]

Dear All,

I am currently using the UKS method for spin-polarized calculations on the 
CrNbSe5 system with CP2K v2024.2. The initial guess of magnetic moment for 
Cr is approximately 3. Although the SCF calculations converge, I found 
something strange in the output file "***.out" before SCF WAVEFUNCTION 
OPTIMIZATION starts, which is as follows
Guess for atomic kind: Cr

 Electronic structure
    Total number of core electrons                                         
10.00
    Total number of valence electrons                                     
 14.00
    Total number of electrons                                             
 24.00
    Multiplicity                                                         
quartet
    Alpha Electrons
    S   [  1.00  1.00] 1.00  0.50
    P   [  3.00] 3.00
    D      4.10
    Beta Electrons
    S   [  1.00  1.00] 1.00  0.50
    P   [  3.00] 3.00
    D      0.90
 *******************************************************************************
                  Iteration          Convergence                     Energy 
[au]
 *******************************************************************************
                          1         2.20502                     
-84.066251929981
                          2         7.02859                     
-80.798902750157
                         ................
                         49        0.111197E-03                 
-86.231137006625
                         50        0.114004E-03                 
-86.231137006588

 No convergence within maximum number of iterations 

Could you please provide clarification on what this "No converge" message 
signifies and why there were no warnings associated with it and the SCF 
calculation starts after it? And is there a way to change the maximum 
number for it?

Thank you very much for your assistance.

Best regards,

Cheng

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