<div dir="ltr"><div>hey all</div><div> my system is high entropy alloy with disorder structure</div><div> my job terminated with the error </div><div> 16 cp_fm_cholesky_decompose 15 make_basis_sm 14 reorthogonalize_vectors 13 wfi_extrapolate 12 scf_env_initial_rho_setup 11 init_scf_run 10 qs_energies_scf 9 cp_eval_at 8 cg_eval1d 7 cg_mnbrak 6 linmin_gold 5 cg_linmin 4 cp_cg_main 3 geoopt_cg 2 cp_geo_opt 1 CP2K</div><div>i have tried everything l can change but failed, please help me and thankyou</div><div> </div><div>and my input like follows</div><div>&GLOBAL PROJECT NiFeCrCoMn_bulk RUN_TYPE GEO_OPT PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS &SUBSYS &KIND Ni BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q10 &END KIND &KIND Fe BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q8 &END KIND &KIND Cr BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND &KIND Co BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q9 &END KIND &KIND Mn BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q7 &END KIND &CELL A -1.000000 0.500000 0.500000 B 0.500000 1.500000 -1.000000 C -1.000000 -1.500000 -1.500000 &END CELL &COORD Ni -1.500000 -0.500000 -1.00000 Ni -1.000000 0.500000 -0.500000 Ni -0.500000 0.500000 -0.000000 Ni -0.500000 1.000000 -0.500000 Fe -0.500000 1.000000 -1.500000 Fe -1.000000 -0.500000 -1.50000 Fe -0.500000 -0.500000 -1.00000 Fe -0.500000 0.000000 -0.500000 Cr -1.500000 0.000000 -1.500000 Cr -1.000000 0.000000 -1.000000 Cr -1.000000 0.000000 -2.000000 Cr -0.000000 1.000000 -1.000000 Co -0.500000 1.500000 -1.000000 Co -1.000000 0.500000 -1.500000 Co -1.000000 1.000000 -1.000000 Co -0.500000 0.500000 -1.000000 Mn -0.500000 0.500000 -2.000000 Mn -1.500000 0.500000 -2.000000 Mn -0.500000 0.000000 -1.500000 Mn -0.000000 0.500000 -0.500000 &END COORD &END SUBSYS &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS &QS EPS_DEFAULT 1.0E-7 &END QS &MGRID NGRIDS 4 CUTOFF 200 REL_CUTOFF 30 &END MGRID &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-5 MAX_SCF 200 CHOLESKY OFF &DIAGONALIZATION T ALGORITHM STANDARD &END DIAGONALIZATION &MIXING T ALPHA 0.5 METHOD PULAY_MIXING NPULAY 5 &END MIXING &PRINT &RESTART OFF &END RESTART &END PRINT &END SCF &END DFT &END FORCE_EVAL &MOTION &GEO_OPT TYPE MINIMIZATION MAX_DR 1.0E-03 MAX_FORCE 1.0E-03 RMS_DR 1.0E-03 RMS_FORCE 1.0E-03 MAX_ITER 200 OPTIMIZER CG &CG MAX_STEEP_STEPS 0 RESTART_LIMIT 9.0E-01 &END CG &END GEO_OPT &END MOTION</div><div> zheng</div><div> </div></div>