Hi all,<div>I tried a test calculation using WFN_MIX to get an excited wavefunction ,</div><div>but when the program has just finished SCF calculation it reported an error message says:</div><div><br></div><div>"Program received signal SIGSEGV: Segmentation fault - invalid memory reference.</div><div>Backtrace for this error:</div><div>#0  0x2b207edc264f in ???</div><div>#1  0x262c035 in __cp_fm_types_MOD_cp_fm_to_fm_columns</div><div>        at /public/home/meisg/software/cp2k/cp2k-8.2/src/fm/cp_fm_types.F:1254</div><div>#2  0xf1bca6 in __qs_scf_wfn_mix_MOD_wfn_mix</div><div>        at /public/home/meisg/software/cp2k/cp2k-8.2/src/qs_scf_wfn_mix.F:144</div><div>#3  0xefa5dc in __qs_scf_post_gpw_MOD_scf_post_calculation_gpw</div><div>        at /public/home/meisg/software/cp2k/cp2k-8.2/src/qs_scf_post_gpw.F:664</div><div>#4  0xf01aa3 in __qs_scf_post_scf_MOD_qs_scf_compute_properties</div><div>        at /public/home/meisg/software/cp2k/cp2k-8.2/src/qs_scf_post_scf.F:72</div><div>#5  0xec9fa7 in __qs_scf_MOD_scf</div><div>        at /public/home/meisg/software/cp2k/cp2k-8.2/src/qs_scf.F:287</div><div>#6  0xce6f32 in __qs_energy_MOD_qs_energies</div><div>        at /public/home/meisg/software/cp2k/cp2k-8.2/src/qs_energy.F:92</div><div>#7  0xd0b167 in __qs_force_MOD_qs_calc_energy_force</div><div>        at /public/home/meisg/software/cp2k/cp2k-8.2/src/qs_force.F:117</div><div>#8  0x9f0e1f in __force_env_methods_MOD_force_env_calc_energy_force</div><div>        at /public/home/meisg/software/cp2k/cp2k-8.2/src/force_env_methods.F:271</div><div>#9  0x457756 in cp2k_run</div><div>        at /public/home/meisg/software/cp2k/cp2k-8.2/src/start/cp2k_runs.F:352</div><div>#10  0x459e3c in __cp2k_runs_MOD_run_input</div><div>        at /public/home/meisg/software/cp2k/cp2k-8.2/src/start/cp2k_runs.F:990</div><div>#11  0x4546e0 in cp2k</div><div>        at /public/home/meisg/software/cp2k/cp2k-8.2/src/start/cp2k.F:357</div><div>#12  0x40d70c in main</div><div>        at /public/home/meisg/software/cp2k/cp2k-8.2/src/start/cp2k.F:44</div><div><br></div><div>Here is some part of my input:</div><div>   &PRINT</div><div>      &WFN_MIX</div><div>        OVERWRITE_MOS F</div><div>        &UPDATE</div><div>          ORIG_IS_VIRTUAL T</div><div>          ORIG_MO_INDEX   1</div><div>          RESULT_MO_INDEX 1</div><div>          ORIG_SCALE   0.7071067</div><div>          RESULT_SCALE 0.7071067</div><div>          ORIG_SPIN_INDEX   alpha</div><div>          RESULT_SPIN_INDEX alpha</div><div>        &END UPDATE</div><div>      &END WFN_MIX</div><div>    &END PRINT</div><div> </div><div>Does anyone knows how to solve this problem? much thanks.</div><div><br></div>

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