element(s): ['Al', 'Pt'] AFLOW prototype label: AB2_oP24_51_afj_cf2ij Parameter names: ['a', 'b/a', 'c/a', 'z3', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.3621', '0.24056814', '0.33424194', '0.20782942', '0.73012655', '0.84403786', '0.051512221', '0.83236812', '0.55590079', '0.90774611', '0.31354974', '0.93170079', '0.7991004'] model name: MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.5 0.20782942] [0.90774611 0.5 0.31354974] [0. 0. 0.5 ] [0.25 0.5 0.73012655] [0.84403786 0. 0.05151222] [0.83236812 0. 0.55590079] [0.93170079 0.5 0.7991004 ]] spacegroup = 51 cell = [[16.3621, 0, 0], [0, 3.9362, 0], [0, 0, 5.4689]] ========================================= Step Time Energy fmax BFGS: 0 14:33:52 -138.173916 1.111507 BFGS: 1 14:33:52 -138.337388 0.948335 BFGS: 2 14:33:53 -138.676582 0.536713 BFGS: 3 14:33:53 -138.815870 0.349144 BFGS: 4 14:33:53 -138.848755 0.354686 BFGS: 5 14:33:53 -138.898258 0.280017 BFGS: 6 14:33:53 -138.918940 0.208266 BFGS: 7 14:33:54 -138.930241 0.204181 BFGS: 8 14:33:54 -138.936738 0.191189 BFGS: 9 14:33:54 -138.942236 0.164654 BFGS: 10 14:33:55 -138.944988 0.140038 BFGS: 11 14:33:55 -138.947259 0.114001 BFGS: 12 14:33:56 -138.949779 0.081875 BFGS: 13 14:33:56 -138.951981 0.073000 BFGS: 14 14:33:56 -138.953287 0.079454 BFGS: 15 14:33:57 -138.954265 0.087927 BFGS: 16 14:33:57 -138.955597 0.097744 BFGS: 17 14:33:58 -138.957376 0.110321 BFGS: 18 14:33:58 -138.959006 0.120331 BFGS: 19 14:33:59 -138.960164 0.123034 BFGS: 20 14:33:59 -138.961251 0.119891 BFGS: 21 14:33:59 -138.962996 0.109856 BFGS: 22 14:33:59 -138.965861 0.110827 BFGS: 23 14:33:59 -138.969097 0.095245 BFGS: 24 14:33:59 -138.971254 0.089823 BFGS: 25 14:33:59 -138.972315 0.064756 BFGS: 26 14:33:59 -138.972916 0.046059 BFGS: 27 14:33:59 -138.973422 0.039003 BFGS: 28 14:33:59 -138.973803 0.048635 BFGS: 29 14:33:59 -138.974021 0.041105 BFGS: 30 14:33:59 -138.974140 0.025572 BFGS: 31 14:33:59 -138.974206 0.010911 BFGS: 32 14:33:59 -138.974238 0.009954 BFGS: 33 14:33:59 -138.974256 0.009460 BFGS: 34 14:33:59 -138.974272 0.006778 BFGS: 35 14:33:59 -138.974288 0.008096 BFGS: 36 14:34:00 -138.974305 0.009630 BFGS: 37 14:34:00 -138.974326 0.010577 BFGS: 38 14:34:00 -138.974356 0.013465 BFGS: 39 14:34:00 -138.974391 0.012598 BFGS: 40 14:34:00 -138.974419 0.007627 BFGS: 41 14:34:00 -138.974435 0.008236 BFGS: 42 14:34:00 -138.974444 0.006728 BFGS: 43 14:34:00 -138.974449 0.003377 BFGS: 44 14:34:00 -138.974451 0.001335 BFGS: 45 14:34:00 -138.974452 0.000649 BFGS: 46 14:34:00 -138.974452 0.000505 BFGS: 47 14:34:00 -138.974452 0.000396 BFGS: 48 14:34:00 -138.974452 0.000280 BFGS: 49 14:34:00 -138.974452 0.000263 BFGS: 50 14:34:00 -138.974452 0.000259 BFGS: 51 14:34:00 -138.974452 0.000254 BFGS: 52 14:34:00 -138.974452 0.000234 BFGS: 53 14:34:00 -138.974452 0.000219 BFGS: 54 14:34:00 -138.974452 0.000232 BFGS: 55 14:34:00 -138.974452 0.000147 BFGS: 56 14:34:00 -138.974452 0.000040 BFGS: 57 14:34:00 -138.974452 0.000003 BFGS: 58 14:34:00 -138.974452 0.000000 BFGS: 59 14:34:00 -138.974452 0.000000 BFGS: 60 14:34:00 -138.974452 0.000000 Minimization converged after 60 steps. Maximum force component: 2.5502908916619216e-09 eV/Angstrom Maximum stress component: 1.6224568821259848e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [2.50000000e-01 5.00000000e-01 1.91711377e-01] [7.50000000e-01 5.00000000e-01 8.08288623e-01] [9.08687700e-01 5.00000000e-01 3.13556221e-01] [5.91312300e-01 5.00000000e-01 3.13556221e-01] [9.13123005e-02 5.00000000e-01 6.86443779e-01] [4.08687700e-01 5.00000000e-01 6.86443779e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [2.50000000e-01 5.00000000e-01 6.93547628e-01] [7.50000000e-01 5.00000000e-01 3.06452372e-01] [8.37160655e-01 4.47606352e-36 5.71583692e-02] [6.62839345e-01 0.00000000e+00 5.71583692e-02] [1.62839345e-01 0.00000000e+00 9.42841631e-01] [3.37160655e-01 0.00000000e+00 9.42841631e-01] [8.33474193e-01 0.00000000e+00 5.63447991e-01] [6.66525807e-01 0.00000000e+00 5.63447991e-01] [1.66525807e-01 0.00000000e+00 4.36552009e-01] [3.33474193e-01 5.17933831e-36 4.36552009e-01] [9.22653540e-01 5.00000000e-01 8.03815567e-01] [5.77346460e-01 5.00000000e-01 8.03815567e-01] [7.73464600e-02 5.00000000e-01 1.96184433e-01] [4.22653540e-01 5.00000000e-01 1.96184433e-01]] cellpar = Cell([[16.186318450663478, -1.3288656095475503e-36, 0.0], [1.0890480744264113e-36, 3.9660573012843874, 0.0], [0.0, 0.0, 5.397783859999672]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -3.77124776e-10] [ 0.00000000e+00 0.00000000e+00 3.77124776e-10] [-3.05844796e-10 2.51092694e-47 -3.80809304e-10] [ 3.05844796e-10 -2.51092694e-47 -3.80809304e-10] [ 3.05844796e-10 -2.51092694e-47 3.80809304e-10] [-3.05844796e-10 2.51092694e-47 3.80809304e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 2.55029089e-09] [ 0.00000000e+00 0.00000000e+00 -2.55029089e-09] [-9.39431311e-10 7.71255035e-47 1.62910415e-09] [ 9.39431311e-10 -7.71255035e-47 1.62910415e-09] [ 9.39431311e-10 -4.88854305e-32 -1.62910415e-09] [-9.39431311e-10 7.71255035e-47 -1.62910415e-09] [ 5.60435289e-10 -4.60106592e-47 -4.14874017e-10] [-5.60435289e-10 4.60106592e-47 -4.14874017e-10] [-5.60435289e-10 4.60106592e-47 4.14874017e-10] [ 5.60435289e-10 -4.60106592e-47 4.14874017e-10] [ 1.69079521e-10 4.88854305e-32 -2.81185789e-10] [-1.69079521e-10 -4.88854305e-32 -2.81185789e-10] [-1.69079521e-10 1.38811035e-47 2.81185789e-10] [ 1.69079521e-10 -1.38811035e-47 2.81185789e-10]] stress = [-5.81808847e-13 -1.62245688e-11 7.11894316e-12 0.00000000e+00 0.00000000e+00 -1.07714780e-49] energy per atom = -5.790602164240414 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0