element(s): ['Al', 'Pt'] AFLOW prototype label: AB2_oP12_62_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4437', '0.74892077', '1.4520455', '0.30440816', '0.39549436', '0.95865506', '0.7918827', '0.83712741', '0.43172681'] model name: MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Pt', 'Pt'] representative atom coordinates = [[0.30440816 0.25 0.39549436] [0.95865506 0.25 0.7918827 ] [0.83712741 0.25 0.43172681]] spacegroup = 62 cell = [[5.4437, 0, 0], [0, 4.0769, 0], [0, 0, 7.9045]] ========================================= Step Time Energy fmax BFGS: 0 13:37:20 -68.890604 1.2531 BFGS: 1 13:37:20 -69.045796 1.1221 BFGS: 2 13:37:20 -69.370191 0.7700 BFGS: 3 13:37:20 -69.561206 0.4446 BFGS: 4 13:37:20 -69.637913 0.4016 BFGS: 5 13:37:20 -69.648029 0.3825 BFGS: 6 13:37:20 -69.668247 0.3244 BFGS: 7 13:37:20 -69.676677 0.2886 BFGS: 8 13:37:20 -69.686594 0.2311 BFGS: 9 13:37:20 -69.696753 0.1903 BFGS: 10 13:37:20 -69.706443 0.1641 BFGS: 11 13:37:20 -69.710836 0.1515 BFGS: 12 13:37:20 -69.712494 0.1230 BFGS: 13 13:37:20 -69.713850 0.1040 BFGS: 14 13:37:20 -69.715612 0.0688 BFGS: 15 13:37:20 -69.717145 0.0695 BFGS: 16 13:37:20 -69.718112 0.0641 BFGS: 17 13:37:20 -69.718590 0.0452 BFGS: 18 13:37:20 -69.718839 0.0291 BFGS: 19 13:37:20 -69.718986 0.0252 BFGS: 20 13:37:20 -69.719090 0.0248 BFGS: 21 13:37:20 -69.719200 0.0188 BFGS: 22 13:37:20 -69.719315 0.0204 BFGS: 23 13:37:20 -69.719399 0.0156 BFGS: 24 13:37:20 -69.719453 0.0144 BFGS: 25 13:37:20 -69.719507 0.0185 BFGS: 26 13:37:20 -69.719589 0.0213 BFGS: 27 13:37:20 -69.719692 0.0240 BFGS: 28 13:37:20 -69.719780 0.0224 BFGS: 29 13:37:20 -69.719837 0.0180 BFGS: 30 13:37:20 -69.719888 0.0142 BFGS: 31 13:37:20 -69.719953 0.0118 BFGS: 32 13:37:20 -69.720014 0.0085 BFGS: 33 13:37:20 -69.720042 0.0046 BFGS: 34 13:37:20 -69.720048 0.0053 BFGS: 35 13:37:20 -69.720050 0.0052 BFGS: 36 13:37:20 -69.720053 0.0056 BFGS: 37 13:37:20 -69.720060 0.0061 BFGS: 38 13:37:20 -69.720071 0.0054 BFGS: 39 13:37:20 -69.720080 0.0029 BFGS: 40 13:37:20 -69.720084 0.0008 BFGS: 41 13:37:20 -69.720084 0.0001 BFGS: 42 13:37:20 -69.720084 0.0000 BFGS: 43 13:37:20 -69.720084 0.0000 BFGS: 44 13:37:20 -69.720084 0.0000 BFGS: 45 13:37:20 -69.720084 0.0000 Minimization converged after 45 steps. Maximum force component: 2.9851115876042278e-09 eV/Angstrom Maximum stress component: 2.0262409359995872e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[0.31001032 0.25 0.37939699] [0.18998968 0.75 0.87939699] [0.68998968 0.75 0.62060301] [0.81001032 0.25 0.12060301] [0.93761056 0.25 0.77711164] [0.56238944 0.75 0.27711164] [0.06238944 0.75 0.22288836] [0.43761056 0.25 0.72288836] [0.8182097 0.25 0.43822706] [0.6817903 0.75 0.93822706] [0.1817903 0.75 0.56177294] [0.3182097 0.25 0.06177294]] cellpar = Cell([[5.308614368818119, 4.012351962969738e-37, 0.0], [5.2150613206483845e-36, 4.088995883862598, 0.0], [0.0, 0.0, 8.00424363991348]]) forces = [[-2.98511159e-09 6.04809186e-31 1.67073340e-09] [ 2.98511159e-09 2.01603062e-31 1.67073340e-09] [ 2.98511159e-09 -2.01603062e-31 -1.67073340e-09] [-2.98511159e-09 -4.03206124e-31 -1.67073340e-09] [-2.43994063e-09 -2.01603062e-31 1.45391758e-10] [ 2.43994063e-09 4.03206124e-31 1.45391758e-10] [ 2.43994063e-09 2.01603062e-31 -1.45391758e-10] [-2.43994063e-09 4.03206124e-31 -1.45391758e-10] [-5.27782248e-10 -3.98907886e-47 -1.14995659e-09] [ 5.27782248e-10 4.03206124e-31 -1.14995659e-09] [ 5.27782248e-10 3.98907886e-47 1.14995659e-09] [-5.27782248e-10 4.03206124e-31 1.14995659e-09]] stress = [ 1.48631601e-10 1.50050413e-10 2.02624094e-10 0.00000000e+00 0.00000000e+00 -2.83917794e-34] energy per atom = -5.810006995405767 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0