Dear CP2K users,<div><br /></div><div>I want to calculate the IR spectra of a organic molecule adsorbed on a Au(111) slab. I optimized the structure with a tight SCF convergence and tight force threshold. The problem occurs when I run the VIBRATIONAL_ANALYSIS calculation (using &PROPERTIES&LINRES&POLAR PERIODIC_DIPOLE_OPERATOR TRUE) and I can read at the end of the output:</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 />           10 preortho<br />            9 linres_solver<br />            8 polar_response<br />            7 linres_calculation_low<br />            6 qs_energies_properties<br />            5 qs_energies<br />            4 qs_forces<br />            3 rep_env_calc_e_f<br />            2 ms_vb_anal<br />            1 CP2K<br /></div><div><br /></div><div>The input is the same as the other runs that I used, so I am wondering how could I overcome this problem?</div><div><br /></div><div>Thanks in advanced.</div><div><br /></div><div>Best regards,</div><div>Diego</div>

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