<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body style="overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><p>his is not a normal SCF convergence failure. The calculation aborts before the first SCF iteration while CP2K is building the initial Kohn–Sham energy. Therefore changing <code dir="ltr">MAX_SCF</code>, Pulay/Broyden mixing, or the electronic temperature will not fix the underlying NaN.</p><p>Please provide the complete input and the output from the beginning up to the abort, especially:</p><ul><li><font face="Helvetica"><code dir="ltr">UKS</code>, <code dir="ltr">CHARGE</code>, and <code dir="ltr">MULTIPLICITY</code></font></li><li>both Gd <code dir="ltr">&KIND</code> sections, including the complete <code dir="ltr">&BS</code> definitions</li><li>basis-set and pseudopotential names/files</li><li>DFT+U and XC settings</li><li>coordinates, cell, and Poisson periodicity</li><li>CP2K version</li></ul><p>As a diagnostic, first remove the <code dir="ltr">&BS</code> sections, smearing, level shift, and explicit <code dir="ltr">CHOLESKY INVERSE</code>, and try a plain UKS calculation with the default Cholesky method. If that works, the problem is in the broken-symmetry occupations.</p><p>Note that <code dir="ltr">NEL</code> in <code dir="ltr">&BS</code> specifies changes relative to the atomic reference occupation, not the final occupation. Check the “Guess for atomic kind” section in the output. Also make sure the Gd pseudopotential includes the 4f electrons in the valence. The LnPP2/q11 potentials are 4f-in-core and cannot describe opposite local 4f spin configurations.</p><p>Finally, <code dir="ltr">LEVEL_SHIFT 0.2</code> without a unit means 0.2 Hartree, not 0.2 eV.</p><p>Once the calculation gives a finite initial energy, SCF convergence can be improved separately, for example with a smaller mixing alpha such as 0.1–0.2.</p><div><br><blockquote type="cite"><div>Am 30.07.2026 um 07:37 schrieb 'Parismita Borgohain' via cp2k <cp2k@googlegroups.com>:</div><br class="Apple-interchange-newline"><div><div>Hello, I am trying to do BS calculation in Gd2 system but i got this error all the time. i have tried &SCF</div> SCF_GUESS ATOMIC<br> EPS_SCF 1.0E-7<br> MAX_SCF 1000<br> CHOLESKY INVERSE<br> ADDED_MOS 50<br> &SMEAR ON<br> METHOD FERMI_DIRAC<br> ELECTRONIC_TEMPERATURE [K] 300<br> &END SMEAR<br> &DIAGONALIZATION<br> ALGORITHM STANDARD<br> &END DIAGONALIZATION<br> &MIXING<br> METHOD PULAY_MIXING<br> PULAY_ALPHA 0.4<br> NPULAY 8<br> &END MIXING<br> &END SCF<br><div><b><br></b></div><div><b>and</b> &SCF</div> SCF_GUESS ATOMIC<br> EPS_SCF 1.0E-5<br> MAX_SCF 1000<br> CHOLESKY INVERSE<br> LEVEL_SHIFT 0.2<br> ADDED_MOS 50<br> &SMEAR ON<br> METHOD FERMI_DIRAC<br> ELECTRONIC_TEMPERATURE [K] 500<br> &END SMEAR<br> &DIAGONALIZATION<br> ALGORITHM STANDARD<br> &END DIAGONALIZATION<br> &MIXING<br> METHOD BROYDEN_MIXING<br> ALPHA 0.4<br> NBROYDEN 8<br> &END MIXING<br> &END SCF. But I got the same error. Can anyone please suggest me some scf convergence tips.<br><div><br></div><div><br></div> SCF WAVEFUNCTION OPTIMIZATION<br><br> Step Update method Time Convergence Total energy Change<br> ------------------------------------------------------------------------------<br><br> *******************************************************************************<br> * ___ *<br> * / \ *<br> * [ABORT] *<br> * \___/ KS energy is an abnormal value (NaN/Inf). *<br> * | *<br> * O/| *<br> * /| | *<br> * / \ qs_ks_methods.F:889 *<br> *******************************************************************************<br>
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