<p>Dear All,</p><p>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</p><div><div>Guess for atomic kind: Cr<br /><br /> Electronic structure<br />    Total number of core electrons                                         10.00<br />    Total number of valence electrons                                      14.00<br />    Total number of electrons                                              24.00<br />    Multiplicity                                                         quartet<br />    Alpha Electrons<br />    S   [  1.00  1.00] 1.00  0.50<br />    P   [  3.00] 3.00<br />    D      4.10<br />    Beta Electrons<br />    S   [  1.00  1.00] 1.00  0.50<br />    P   [  3.00] 3.00<br />    D      0.90<br /> *******************************************************************************<br />                  Iteration          Convergence                     Energy [au]<br /> *******************************************************************************<br />                          1         2.20502                     -84.066251929981<br />                          2         7.02859                     -80.798902750157<br />                         ................<br />                         49        0.111197E-03                 -86.231137006625<br />                         50        0.114004E-03                 -86.231137006588</div><div><br /> No convergence within maximum number of iterations <br /></div></div><div><br /></div><div><p>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?</p><p>Thank you very much for your assistance.</p><p>Best regards,</p><p>Cheng</p></div>

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