<div dir="ltr">Hello,<div><br></div><div>I have been running into trouble when I attempt to calculate the vibrational modes of an optimized CO2 molecule (PBE functional, DZVP basis set) in CP2K version 6.1 using the "VIBRATIONAL_ANALYSIS" keyword (error attached below). </div><div><br></div><div>Why this is happening? I am unsure if this is because of the linearity or symmetry of the molecule, I have tried to change the symmetry but I still receive the same error (attached below) within 2 seconds of the calculation run. </div><div><br></div><div>I have also attached the input and output files in this message. Any help will be appreciated. </div><div><br></div><div>Thanks in advance.</div><div><br></div><div>Anantha</div><div><br></div><div><b>Error obtained:</b></div><div><br></div><div><div><br></div><div> *******************************************************************************</div><div> *   ___                                                                       *</div><div> *  /   \                                                                      *</div><div> * [ABORT]                                                                     *</div><div> *  \___/                             CPASSERT failed                          *</div><div> *    |                                                                        *</div><div> *  O/|                                                                        *</div><div> * /| |                                                                        *</div><div> * / \                                       motion/vibrational_analysis.F:696 *</div><div> *******************************************************************************</div><div><br></div><div><br></div><div> ===== Routine Calling Stack =====</div><div><br></div><div>            2 build_D_matrix</div><div>            1 CP2K</div></div><div><br></div></div>