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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