[CP2K-user] [CP2K:16273] Failed to perform WFN_MIX

sg mei mayshange48 at gmail.com
Fri Nov 19 08:20:25 UTC 2021


Hi all,
I tried a test calculation using WFN_MIX to get an excited wavefunction ,
but when the program has just finished SCF calculation it reported an error 
message says:

"Program received signal SIGSEGV: Segmentation fault - invalid memory 
reference.
Backtrace for this error:
#0  0x2b207edc264f in ???
#1  0x262c035 in __cp_fm_types_MOD_cp_fm_to_fm_columns
        at 
/public/home/meisg/software/cp2k/cp2k-8.2/src/fm/cp_fm_types.F:1254
#2  0xf1bca6 in __qs_scf_wfn_mix_MOD_wfn_mix
        at 
/public/home/meisg/software/cp2k/cp2k-8.2/src/qs_scf_wfn_mix.F:144
#3  0xefa5dc in __qs_scf_post_gpw_MOD_scf_post_calculation_gpw
        at 
/public/home/meisg/software/cp2k/cp2k-8.2/src/qs_scf_post_gpw.F:664
#4  0xf01aa3 in __qs_scf_post_scf_MOD_qs_scf_compute_properties
        at 
/public/home/meisg/software/cp2k/cp2k-8.2/src/qs_scf_post_scf.F:72
#5  0xec9fa7 in __qs_scf_MOD_scf
        at /public/home/meisg/software/cp2k/cp2k-8.2/src/qs_scf.F:287
#6  0xce6f32 in __qs_energy_MOD_qs_energies
        at /public/home/meisg/software/cp2k/cp2k-8.2/src/qs_energy.F:92
#7  0xd0b167 in __qs_force_MOD_qs_calc_energy_force
        at /public/home/meisg/software/cp2k/cp2k-8.2/src/qs_force.F:117
#8  0x9f0e1f in __force_env_methods_MOD_force_env_calc_energy_force
        at 
/public/home/meisg/software/cp2k/cp2k-8.2/src/force_env_methods.F:271
#9  0x457756 in cp2k_run
        at 
/public/home/meisg/software/cp2k/cp2k-8.2/src/start/cp2k_runs.F:352
#10  0x459e3c in __cp2k_runs_MOD_run_input
        at 
/public/home/meisg/software/cp2k/cp2k-8.2/src/start/cp2k_runs.F:990
#11  0x4546e0 in cp2k
        at /public/home/meisg/software/cp2k/cp2k-8.2/src/start/cp2k.F:357
#12  0x40d70c in main
        at /public/home/meisg/software/cp2k/cp2k-8.2/src/start/cp2k.F:44

Here is some part of my input:
   &PRINT
      &WFN_MIX
        OVERWRITE_MOS F
        &UPDATE
          ORIG_IS_VIRTUAL T
          ORIG_MO_INDEX   1
          RESULT_MO_INDEX 1
          ORIG_SCALE   0.7071067
          RESULT_SCALE 0.7071067
          ORIG_SPIN_INDEX   alpha
          RESULT_SPIN_INDEX alpha
        &END UPDATE
      &END WFN_MIX
    &END PRINT
 
Does anyone knows how to solve this problem? much thanks.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/8bf59aab-6e5d-4044-9b16-e6479b1c0bb1n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211119/9f8c1511/attachment.htm>


More information about the CP2K-user mailing list