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 14:25:02 -17.477209 2.855376 BFGS: 1 14:25:02 -18.041597 4.301649 BFGS: 2 14:25:02 -18.572807 3.896030 BFGS: 3 14:25:02 -18.938641 3.198047 BFGS: 4 14:25:02 -19.311941 1.733783 BFGS: 5 14:25:02 -19.487816 0.525674 BFGS: 6 14:25:02 -19.515697 0.320128 BFGS: 7 14:25:02 -19.524692 0.316295 BFGS: 8 14:25:02 -19.532262 0.287911 BFGS: 9 14:25:02 -19.547921 0.342950 BFGS: 10 14:25:02 -19.564991 0.337326 BFGS: 11 14:25:02 -19.581132 0.208576 BFGS: 12 14:25:02 -19.588832 0.195914 BFGS: 13 14:25:02 -19.591198 0.181977 BFGS: 14 14:25:02 -19.593203 0.158409 BFGS: 15 14:25:02 -19.594865 0.169000 BFGS: 16 14:25:02 -19.601390 0.177138 BFGS: 17 14:25:02 -19.607519 0.145096 BFGS: 18 14:25:02 -19.612393 0.107858 BFGS: 19 14:25:02 -19.614481 0.053659 BFGS: 20 14:25:02 -19.614767 0.039891 BFGS: 21 14:25:02 -19.614833 0.029707 BFGS: 22 14:25:02 -19.614863 0.020002 BFGS: 23 14:25:02 -19.614890 0.010799 BFGS: 24 14:25:02 -19.614896 0.005022 BFGS: 25 14:25:02 -19.614897 0.003661 BFGS: 26 14:25:02 -19.614898 0.004128 BFGS: 27 14:25:02 -19.614900 0.004387 BFGS: 28 14:25:02 -19.614903 0.004551 BFGS: 29 14:25:02 -19.614906 0.003859 BFGS: 30 14:25:02 -19.614907 0.001553 BFGS: 31 14:25:02 -19.614907 0.000217 BFGS: 32 14:25:02 -19.614907 0.000022 BFGS: 33 14:25:02 -19.614907 0.000003 BFGS: 34 14:25:02 -19.614907 0.000001 BFGS: 35 14:25:02 -19.614907 0.000000 BFGS: 36 14:25:02 -19.614907 0.000000 Minimization converged after 36 steps. Maximum force component: 8.902221112029785e-09 eV/Angstrom Maximum stress component: 3.5393128253259946e-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] [1.61851452e-36 4.47795162e-01 8.36768096e-01] [3.81393246e-36 5.52204838e-01 1.63231904e-01] [1.05171876e-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, -4.3341934750657896e-36, 0.0], [7.450339631386059e-36, 7.0406641007258965, 0.0], [0.0, 0.0, 7.795507258151994]]) forces = [[ 0.00000000e+00 0.00000000e+00 -8.90222111e-09] [-5.67316118e-32 5.34230592e-68 8.90222111e-09] [-1.77286287e-32 1.66947060e-68 -8.90222111e-09] [-5.67316118e-32 5.34230592e-68 8.90222111e-09] [ 1.06371772e-32 -3.24686202e-09 -5.88461822e-10] [-1.13463224e-31 3.24686202e-09 -5.88461822e-10] [ 1.13463224e-31 -3.24686202e-09 5.88461822e-10] [ 3.43578736e-45 3.24686202e-09 5.88461822e-10] [-3.43578736e-45 -3.24686202e-09 -5.88461822e-10] [-1.27646127e-31 3.24686202e-09 -5.88461822e-10] [ 1.02826046e-31 -3.24686202e-09 5.88461822e-10] [ 3.43578736e-45 3.24686202e-09 5.88461822e-10]] stress = [ 1.83817200e-11 -1.04642225e-10 -3.53931283e-10 0.00000000e+00 0.00000000e+00 3.80366422e-34] 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