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

[Jürg Hutter]

Hi

this is information on the calculation of an atomic density for use in the initial guess.
The failure to converge has no consequences for the final result of the calculation on
the full system.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Cheng <pengc10 at gmail.com>
Sent: Thursday, August 29, 2024 4:16 PM
To: cp2k
Subject: [CP2K:20633] Spin polarized calculation not converge

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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