element(s): ['Ca', 'Zn'] AFLOW prototype label: AB2_oI12_74_e_h Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5893', '1.6054518', '1.6455887', '0.45065226', '0.060440445', '0.83554774'] model name: MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Zn'] representative atom coordinates = [[0. 0.25 0.45065226] [0. 0.06044045 0.83554774]] spacegroup = 74 cell = [[4.5893, 0, 0], [0, 7.3679, 0], [0, 0, 7.5521]] ========================================= Step Time Energy fmax BFGS: 0 13:35:45 -17.477209 2.8554 BFGS: 1 13:35:45 -18.041597 4.3016 BFGS: 2 13:35:45 -18.572807 3.8960 BFGS: 3 13:35:45 -18.938641 3.1980 BFGS: 4 13:35:45 -19.311941 1.7338 BFGS: 5 13:35:45 -19.487816 0.5257 BFGS: 6 13:35:45 -19.515697 0.3201 BFGS: 7 13:35:45 -19.524692 0.3163 BFGS: 8 13:35:45 -19.532262 0.2879 BFGS: 9 13:35:45 -19.547921 0.3429 BFGS: 10 13:35:45 -19.564991 0.3373 BFGS: 11 13:35:45 -19.581132 0.2086 BFGS: 12 13:35:45 -19.588832 0.1959 BFGS: 13 13:35:45 -19.591198 0.1820 BFGS: 14 13:35:45 -19.593203 0.1584 BFGS: 15 13:35:45 -19.594865 0.1690 BFGS: 16 13:35:45 -19.601390 0.1771 BFGS: 17 13:35:45 -19.607519 0.1451 BFGS: 18 13:35:45 -19.612393 0.1079 BFGS: 19 13:35:45 -19.614481 0.0537 BFGS: 20 13:35:45 -19.614767 0.0399 BFGS: 21 13:35:45 -19.614833 0.0297 BFGS: 22 13:35:45 -19.614863 0.0200 BFGS: 23 13:35:45 -19.614890 0.0108 BFGS: 24 13:35:45 -19.614896 0.0050 BFGS: 25 13:35:46 -19.614897 0.0037 BFGS: 26 13:35:46 -19.614898 0.0041 BFGS: 27 13:35:46 -19.614900 0.0044 BFGS: 28 13:35:46 -19.614903 0.0046 BFGS: 29 13:35:46 -19.614906 0.0039 BFGS: 30 13:35:46 -19.614907 0.0016 BFGS: 31 13:35:46 -19.614907 0.0002 BFGS: 32 13:35:46 -19.614907 0.0000 BFGS: 33 13:35:46 -19.614907 0.0000 BFGS: 34 13:35:46 -19.614907 0.0000 BFGS: 35 13:35:46 -19.614907 0.0000 BFGS: 36 13:35:46 -19.614907 0.0000 Minimization converged after 36 steps. Maximum force component: 8.902234228575531e-09 eV/Angstrom Maximum stress component: 3.5393226522898944e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 2.50000000e-01 4.56053955e-01] [0.00000000e+00 7.50000000e-01 5.43946045e-01] [5.00000000e-01 7.50000000e-01 9.56053955e-01] [5.00000000e-01 2.50000000e-01 4.39460448e-02] [0.00000000e+00 5.22048375e-02 8.36768096e-01] [6.17079191e-36 4.47795162e-01 8.36768096e-01] [0.00000000e+00 5.52204838e-01 1.63231904e-01] [9.73877411e-36 9.47795162e-01 1.63231904e-01] [5.00000000e-01 5.52204838e-01 3.36768096e-01] [5.00000000e-01 9.47795162e-01 3.36768096e-01] [5.00000000e-01 5.22048375e-02 6.63231904e-01] [5.00000000e-01 4.47795162e-01 6.63231904e-01]] cellpar = Cell([[4.60261515140008, -2.9529033559379495e-35, 0.0], [-3.063061407845022e-35, 7.040664100725897, 0.0], [0.0, 0.0, 7.795507258151994]]) forces = [[ 0.00000000e+00 0.00000000e+00 -8.90223423e-09] [ 0.00000000e+00 0.00000000e+00 8.90223423e-09] [ 0.00000000e+00 0.00000000e+00 -8.90223423e-09] [ 0.00000000e+00 0.00000000e+00 8.90223423e-09] [ 1.41256101e-44 -3.24687175e-09 -5.88447198e-10] [ 5.67316118e-32 3.24687175e-09 -5.88447198e-10] [-4.25487088e-32 -3.24687175e-09 5.88447198e-10] [-1.41256101e-44 3.24687175e-09 5.88447198e-10] [ 1.41829029e-32 -3.24687175e-09 -5.88447198e-10] [ 7.80059662e-32 3.24687175e-09 -5.88447198e-10] [-5.67316118e-32 -3.24687175e-09 5.88447198e-10] [-1.41829029e-32 3.24687175e-09 5.88447198e-10]] stress = [ 1.83824807e-11 -1.04641977e-10 -3.53932265e-10 0.00000000e+00 0.00000000e+00 1.52146569e-33] energy per atom = -1.634575596374656 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0