Hi,<div><br /></div><div>I need to calculate the Raman spectrum with the HSE06+ADMM hybrid <span style="background-color: rgb(247, 248, 250); color: rgb(51, 51, 51); font-family: tahoma, "Microsoft YaHei", 微软雅黑, 宋体, "Malgun Gothic", sans-serif; font-size: 13.6px;">functional</span> and find the linear response one step later to report an error:</div><div><br /></div><div>POLAR| Response to the perturbation operator Berry phase_x<br /><br />  Iteration    Method   Restart      Stepsize      Convergence         Time<br />  ------------------------------------------------------------------------------<br />        1        PCG       F         0.00E+00      0.0106832400       26.64<br /><br /> *******************************************************************************<br /> *   ___                                                                       *<br /> *  /   \                                                                      *<br /> * [ABORT]                                                                     *<br /> *  \___/                             CPASSERT failed                          *<br /> *    |                                                                        *<br /> *  O/|                                                                        *<br /> * /| |                                                                        *<br /> * / \                                               xc/xc_rho_set_types.F:321 *<br /> *******************************************************************************<br /><br /><br /> ===== Routine Calling Stack ===== <br /><br />           12 xc_calc_2nd_deriv_analytical<br />           11 xc_calc_2nd_deriv<br />           10 apply_xc_admm<br />            9 apply_op<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>What problem could there be? Thank you for any help or suggestions.The inp file and output file are attached.<div>  </div></div><div>Best regrads,</div><div><br /></div><div>Wang</div>

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