Dear all,<div><br /></div><div>

I am currently performing a vibration analysis of a CrNbSe5 periodic system and have enabled smearing due to its zero band gap. After completing the cell optimization, I attempted Raman analysis using the restart.wfn file. However, I encountered two warnings and a "CPASSERT failed" message. Without smearing, the SCF calculation does not converge. Could you kindly provide any suggestions？The inp file is attached.</div><div>  </div><div><div>WARNING: S**2 computation does not yet treat fractional occupied orbitals<br /><div> *** WARNING in qs_moments.F:1826 :: Berry phase moments for non uniform ***<br /> *** MOs' occupation numbers not implemented                             ***<br /></div><div> *******************************************************************************<br /> *   ___                                                                       *<br /> *  /   \                                                                      *<br /> * [ABORT]                                                                     *<br /> *  \___/                             CPASSERT failed                          *<br /> *    |                                                                        *<br /> *  O/|                                                                        *<br /> * /| |                                                                        *<br /> * / \                                                 qs_linres_methods.F:730 *<br /> *******************************************************************************<br /><br /><br /> ===== Routine Calling Stack ===== <br /><br />            9 preortho<br />            8 linres_solver<br />            7 polar_response<br />            6 linres_calculation_low<br />            5 qs_energies_properties<br />            4 qs_energies<br />            3 qs_forces<br />            2 rep_env_calc_e_f<br />            1 CP2K<br /></div></div></div><div><br /></div><div>Thanks and best regards,</div><div>Cheng</div>

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