Hi all<div><br></div><div>I want to calculate the energy by PBE0/HSE06 method, but the output gives the error message.</div><div><br></div><div>Could anybody help me to check the problem?</div><div>And the input and output files are attached.</div><div><br></div><div>The error message:<br><br><i> KPOINTS| Number of kpoint groups                                             16<br> KPOINTS| Size of each kpoint group                                            1<br> KPOINTS| Number of kpoints per group                                          2<br><br> Number of electrons:                                                       2048<br> Number of occupied orbitals:                                               1024<br> Number of molecular orbitals:                                              1054<br><br> Number of orbital functions:                                               6656<br> Number of independent orbital functions:                                   6656<br><br> Extrapolation method: initial_guess<br><br><br> SCF WAVEFUNCTION OPTIMIZATION<br><br>  Step     Update method      Time    Convergence         Total energy    Change<br>  ------------------------------------------------------------------------------<br><br> *******************************************************************************<br> *   ___                                                                       *<br> *  /   \                                                                      *<br> * [ABORT]                                                                     *<br> *  \___/                             CPASSERT failed                          *<br> *    |                                                                        *<br> *  O/|                                                                        *<br> * /| |                                                                        *<br> * / \                                              hfx_energy_potential.F:485 *<br> *******************************************************************************<br><br><br> ===== Routine Calling Stack ===== <br><br>            9 integrate_four_center<br>            8 hfx_ks_matrix<br>            7 qs_ks_build_kohn_sham_matrix<br>            6 rebuild_ks_matrix<br>            5 qs_ks_update_qs_env<br>            4 scf_env_do_scf_inner_loop<br>            3 scf_env_do_scf<br>            2 qs_energies<br>            1 CP2K</i><br></div>

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