please help me

smzhe... at imr.ac.cn smzhe... at imr.ac.cn
Mon Jan 25 09:11:51 UTC 2016


hey all
  my system is high entropy alloy with disorder structure
  my job terminated with the error 
          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
i have tried everything l can change but failed, please help me and thankyou

and my input like follows
&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
                                          zheng

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