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 14:30:01 -68.890604 1.253091 BFGS: 1 14:30:01 -69.045796 1.122073 BFGS: 2 14:30:01 -69.370191 0.770017 BFGS: 3 14:30:01 -69.561206 0.444627 BFGS: 4 14:30:01 -69.637913 0.401599 BFGS: 5 14:30:01 -69.648029 0.382516 BFGS: 6 14:30:01 -69.668247 0.324409 BFGS: 7 14:30:01 -69.676677 0.288585 BFGS: 8 14:30:01 -69.686594 0.231079 BFGS: 9 14:30:01 -69.696753 0.190263 BFGS: 10 14:30:01 -69.706443 0.164097 BFGS: 11 14:30:01 -69.710836 0.151532 BFGS: 12 14:30:01 -69.712494 0.123046 BFGS: 13 14:30:01 -69.713850 0.104005 BFGS: 14 14:30:01 -69.715612 0.068776 BFGS: 15 14:30:01 -69.717145 0.069519 BFGS: 16 14:30:01 -69.718112 0.064142 BFGS: 17 14:30:01 -69.718590 0.045163 BFGS: 18 14:30:01 -69.718839 0.029141 BFGS: 19 14:30:01 -69.718986 0.025209 BFGS: 20 14:30:01 -69.719090 0.024756 BFGS: 21 14:30:01 -69.719200 0.018779 BFGS: 22 14:30:02 -69.719315 0.020445 BFGS: 23 14:30:02 -69.719399 0.015551 BFGS: 24 14:30:02 -69.719453 0.014448 BFGS: 25 14:30:02 -69.719507 0.018488 BFGS: 26 14:30:02 -69.719589 0.021327 BFGS: 27 14:30:02 -69.719692 0.023978 BFGS: 28 14:30:02 -69.719780 0.022372 BFGS: 29 14:30:02 -69.719837 0.017973 BFGS: 30 14:30:02 -69.719888 0.014226 BFGS: 31 14:30:02 -69.719953 0.011826 BFGS: 32 14:30:02 -69.720014 0.008481 BFGS: 33 14:30:02 -69.720042 0.004597 BFGS: 34 14:30:02 -69.720048 0.005272 BFGS: 35 14:30:02 -69.720050 0.005174 BFGS: 36 14:30:02 -69.720053 0.005583 BFGS: 37 14:30:02 -69.720060 0.006123 BFGS: 38 14:30:02 -69.720071 0.005374 BFGS: 39 14:30:02 -69.720080 0.002875 BFGS: 40 14:30:02 -69.720084 0.000780 BFGS: 41 14:30:02 -69.720084 0.000099 BFGS: 42 14:30:02 -69.720084 0.000011 BFGS: 43 14:30:02 -69.720084 0.000001 BFGS: 44 14:30:02 -69.720084 0.000000 BFGS: 45 14:30:02 -69.720084 0.000000 Minimization converged after 45 steps. Maximum force component: 2.9851121201643353e-09 eV/Angstrom Maximum stress component: 2.0262374343503756e-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, -5.6361881388264834e-36, 0.0], [4.4834423585804104e-38, 4.088995883862597, 0.0], [0.0, 0.0, 8.00424363991348]]) forces = [[-2.98511212e-09 8.06412249e-31 1.67073357e-09] [ 2.98511212e-09 -1.61282450e-30 1.67073357e-09] [ 2.98511212e-09 -8.06412249e-31 -1.67073357e-09] [-2.98511212e-09 3.16931168e-45 -1.67073357e-09] [-2.43994334e-09 -8.06412249e-31 1.45390771e-10] [ 2.43994334e-09 -2.59050267e-45 1.45390771e-10] [ 2.43994334e-09 8.06412249e-31 -1.45390771e-10] [-2.43994334e-09 2.59050267e-45 -1.45390771e-10] [-5.27782030e-10 5.60349389e-46 -1.14995525e-09] [ 5.27782030e-10 8.06412249e-31 -1.14995525e-09] [ 5.27782030e-10 -8.06412249e-31 1.14995525e-09] [-5.27782030e-10 -8.06412249e-31 1.14995525e-09]] stress = [ 1.48631189e-10 1.50049828e-10 2.02623743e-10 0.00000000e+00 0.00000000e+00 -2.27134235e-33] 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