element(s): ['Cu', 'Pt'] AFLOW prototype label: AB7_cF32_225_a_bd Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8365'] model name: MEAM_LAMMPS_KimSeolJi_2017_PtCu__MO_070797404269_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Pt', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0. 0.25 0.25]] spacegroup = 225 cell = [[7.8365, 0, 0], [0, 7.8365, 0], [0, 0, 7.8365]] ========================================= Step Time Energy fmax BFGS: 0 21:38:10 -116.176299 2.057498 BFGS: 1 21:38:10 -116.357068 2.042531 BFGS: 2 21:38:11 -116.661501 2.016448 BFGS: 3 21:38:11 -116.961962 1.989567 BFGS: 4 21:38:12 -117.258331 1.961872 BFGS: 5 21:38:12 -117.550482 1.933346 BFGS: 6 21:38:12 -117.838292 1.903974 BFGS: 7 21:38:13 -118.121632 1.873739 BFGS: 8 21:38:13 -118.400370 1.842623 BFGS: 9 21:38:13 -118.674374 1.810610 BFGS: 10 21:38:14 -118.943507 1.777683 BFGS: 11 21:38:14 -119.207632 1.743822 BFGS: 12 21:38:15 -119.466606 1.709010 BFGS: 13 21:38:15 -119.720286 1.673229 BFGS: 14 21:38:15 -119.968526 1.636459 BFGS: 15 21:38:16 -120.211174 1.598682 BFGS: 16 21:38:16 -120.448079 1.559878 BFGS: 17 21:38:17 -120.679085 1.520027 BFGS: 18 21:38:17 -120.904034 1.479109 BFGS: 19 21:38:17 -121.122763 1.437104 BFGS: 20 21:38:18 -121.335109 1.393990 BFGS: 21 21:38:18 -121.540904 1.349746 BFGS: 22 21:38:18 -121.739976 1.304352 BFGS: 23 21:38:19 -121.932150 1.257784 BFGS: 24 21:38:19 -122.117251 1.210020 BFGS: 25 21:38:20 -122.295096 1.161038 BFGS: 26 21:38:20 -122.465500 1.110814 BFGS: 27 21:38:20 -122.628277 1.059326 BFGS: 28 21:38:21 -122.783233 1.006548 BFGS: 29 21:38:21 -122.930175 0.952457 BFGS: 30 21:38:21 -123.068903 0.897027 BFGS: 31 21:38:22 -123.199215 0.840234 BFGS: 32 21:38:22 -123.320904 0.782051 BFGS: 33 21:38:23 -123.433760 0.722454 BFGS: 34 21:38:23 -123.537568 0.661414 BFGS: 35 21:38:23 -123.632111 0.598906 BFGS: 36 21:38:24 -123.717165 0.534901 BFGS: 37 21:38:24 -123.792505 0.469372 BFGS: 38 21:38:25 -123.857899 0.402289 BFGS: 39 21:38:25 -123.913112 0.333625 BFGS: 40 21:38:25 -123.957906 0.263350 BFGS: 41 21:38:26 -123.992035 0.191434 BFGS: 42 21:38:26 -124.015253 0.117846 BFGS: 43 21:38:26 -124.027304 0.042555 BFGS: 44 21:38:27 -124.029080 0.000765 BFGS: 45 21:38:27 -124.029080 0.000005 BFGS: 46 21:38:28 -124.029080 0.000000 Minimization converged after 46 steps. Maximum force component: 1.1916954753130163e-31 eV/Angstrom Maximum stress component: 4.177892564703936e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', '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] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.31764418e-35] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.17030312e-50 0.00000000e+00] [0.00000000e+00 5.00000000e-01 9.22350924e-35] [7.48993999e-49 2.63528835e-35 5.00000000e-01] [0.00000000e+00 2.50000000e-01 2.50000000e-01] [0.00000000e+00 7.50000000e-01 2.50000000e-01] [0.00000000e+00 2.50000000e-01 7.50000000e-01] [2.93628693e-37 7.50000000e-01 7.50000000e-01] [2.50000000e-01 0.00000000e+00 2.50000000e-01] [2.50000000e-01 1.71293743e-34 7.50000000e-01] [7.50000000e-01 0.00000000e+00 2.50000000e-01] [7.50000000e-01 5.27057671e-35 7.50000000e-01] [2.50000000e-01 2.50000000e-01 6.58822088e-36] [7.50000000e-01 2.50000000e-01 2.63528835e-35] [2.50000000e-01 7.50000000e-01 1.31764418e-34] [7.50000000e-01 7.50000000e-01 1.58117301e-34] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[7.308232290706231, -8.546495408608618e-34, -1.5557888385001762e-32], [-4.239362256329011e-32, 7.308232290706231, 1.0786379554513142e-18], [1.5573759398819452e-32, 1.0786379554512745e-18, 7.308232290706231]]) 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 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.06288686e-64 -1.10841754e-32 1.97052008e-32] [-1.51464943e-64 3.66246961e-32 2.86194583e-32] [ 5.52611836e-65 -2.48660867e-32 -4.17562588e-32] [-1.04447860e-64 1.52480720e-32 -7.50674315e-33] [ 1.07909433e-32 2.56210340e-51 1.73593435e-32] [ 9.38342894e-33 1.38492076e-52 9.38342894e-34] [-2.34585723e-32 -5.53968303e-52 -3.75337158e-33] [-9.61801466e-33 1.83502000e-51 1.24330433e-32] [ 1.82976864e-32 -2.58044296e-32 -3.80853209e-51] [-1.97052008e-32 -4.87938305e-32 -7.20158794e-51] [ 3.47186871e-32 3.47186871e-32 5.12420681e-51] [-1.82976864e-32 2.67427725e-32 3.94702416e-51] [ 4.08179159e-32 -9.48670719e-51 -6.42764882e-32] [ 4.43367017e-32 1.59265887e-50 1.07909433e-31] [-6.66223455e-32 -1.75884936e-50 -1.19169548e-31] [-5.20780306e-32 1.46109140e-50 9.89951753e-32] [-2.28721080e-32 2.72119439e-32 4.01627020e-51] [ 1.50134863e-32 2.35172188e-32 3.47095765e-51] [-1.46322845e-32 -3.53051514e-32 -5.21076435e-51] [ 2.25202295e-32 -3.19036584e-32 -4.70873058e-51] [-1.62566387e-64 4.45709065e-32 4.50404589e-32] [ 2.70369187e-64 -3.17863655e-32 4.03487444e-32] [-4.55283901e-64 6.09922881e-32 -4.76209019e-32] [ 2.19668641e-64 -4.26946017e-32 -1.31368005e-32]] stress = [ 4.17789256e-11 4.17789256e-11 4.17789256e-11 -1.69729548e-30 -4.80789015e-36 -6.33405127e-55] energy per atom = -3.8759087551177127 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0