[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.
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