element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 23:11:31 -415.228523 1.009364 BFGS: 1 23:11:31 -415.567471 0.415230 BFGS: 2 23:11:31 -415.661415 0.240799 BFGS: 3 23:11:31 -415.695833 0.232366 BFGS: 4 23:11:31 -415.730275 0.155711 BFGS: 5 23:11:31 -415.743142 0.088550 BFGS: 6 23:11:31 -415.750337 0.071591 BFGS: 7 23:11:31 -415.753346 0.066371 BFGS: 8 23:11:31 -415.754643 0.066190 BFGS: 9 23:11:31 -415.755341 0.065035 BFGS: 10 23:11:31 -415.756114 0.065387 BFGS: 11 23:11:31 -415.757067 0.064366 BFGS: 12 23:11:32 -415.758187 0.061386 BFGS: 13 23:11:32 -415.759380 0.056596 BFGS: 14 23:11:32 -415.760593 0.050679 BFGS: 15 23:11:32 -415.761662 0.045125 BFGS: 16 23:11:32 -415.762428 0.041472 BFGS: 17 23:11:33 -415.762929 0.039701 BFGS: 18 23:11:33 -415.763354 0.038481 BFGS: 19 23:11:33 -415.763865 0.036624 BFGS: 20 23:11:33 -415.764516 0.033345 BFGS: 21 23:11:33 -415.765322 0.029861 BFGS: 22 23:11:33 -415.766296 0.027646 BFGS: 23 23:11:33 -415.767364 0.029792 BFGS: 24 23:11:34 -415.768253 0.023279 BFGS: 25 23:11:34 -415.768772 0.024901 BFGS: 26 23:11:34 -415.769063 0.025451 BFGS: 27 23:11:34 -415.769319 0.025927 BFGS: 28 23:11:34 -415.769592 0.026755 BFGS: 29 23:11:35 -415.769799 0.027743 BFGS: 30 23:11:35 -415.769901 0.028327 BFGS: 31 23:11:35 -415.769953 0.028427 BFGS: 32 23:11:35 -415.770003 0.028220 BFGS: 33 23:11:35 -415.770069 0.027637 BFGS: 34 23:11:35 -415.770156 0.026606 BFGS: 35 23:11:35 -415.770273 0.025066 BFGS: 36 23:11:35 -415.770422 0.023027 BFGS: 37 23:11:35 -415.770586 0.020808 BFGS: 38 23:11:36 -415.770737 0.018941 BFGS: 39 23:11:36 -415.770883 0.017373 BFGS: 40 23:11:36 -415.771077 0.018257 BFGS: 41 23:11:36 -415.771372 0.020327 BFGS: 42 23:11:36 -415.771710 0.015671 BFGS: 43 23:11:36 -415.771920 0.008420 BFGS: 44 23:11:36 -415.771980 0.005888 BFGS: 45 23:11:36 -415.771997 0.006204 BFGS: 46 23:11:36 -415.772017 0.006901 BFGS: 47 23:11:36 -415.772053 0.006364 BFGS: 48 23:11:37 -415.772091 0.004645 BFGS: 49 23:11:37 -415.772109 0.001976 BFGS: 50 23:11:37 -415.772112 0.000442 BFGS: 51 23:11:37 -415.772112 0.000469 BFGS: 52 23:11:37 -415.772113 0.000470 BFGS: 53 23:11:37 -415.772113 0.000469 BFGS: 54 23:11:37 -415.772113 0.000462 BFGS: 55 23:11:37 -415.772113 0.000438 BFGS: 56 23:11:37 -415.772113 0.000374 BFGS: 57 23:11:37 -415.772113 0.000372 BFGS: 58 23:11:37 -415.772114 0.000296 BFGS: 59 23:11:37 -415.772114 0.000116 BFGS: 60 23:11:37 -415.772114 0.000016 BFGS: 61 23:11:37 -415.772114 0.000002 BFGS: 62 23:11:37 -415.772114 0.000000 BFGS: 63 23:11:37 -415.772114 0.000000 BFGS: 64 23:11:37 -415.772114 0.000000 BFGS: 65 23:11:37 -415.772114 0.000000 BFGS: 66 23:11:38 -415.772114 0.000000 Minimization converged after 66 steps. Maximum force component: 5.58973700659493e-09 eV/Angstrom Maximum stress component: 2.196049042941465e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.44539523e-01 2.50000000e-01] [0.00000000e+00 8.55460477e-01 7.50000000e-01] [5.00000000e-01 6.44539523e-01 2.50000000e-01] [5.00000000e-01 3.55460477e-01 7.50000000e-01] [3.96175580e-01 1.38122874e-16 0.00000000e+00] [6.03824420e-01 1.38122874e-16 5.00000000e-01] [8.96175580e-01 5.00000000e-01 0.00000000e+00] [1.03824420e-01 5.00000000e-01 5.00000000e-01] [6.03824420e-01 1.38122874e-16 0.00000000e+00] [3.96175580e-01 1.38122874e-16 5.00000000e-01] [1.03824420e-01 5.00000000e-01 0.00000000e+00] [8.96175580e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.53577503e-01 5.59170035e-01] [0.00000000e+00 2.46422497e-01 5.91700349e-02] [7.05895694e-37 7.53577503e-01 9.40829965e-01] [7.75276514e-37 2.46422497e-01 4.40829965e-01] [5.00000000e-01 2.53577503e-01 5.59170035e-01] [5.00000000e-01 7.46422497e-01 5.91700349e-02] [5.00000000e-01 2.53577503e-01 9.40829965e-01] [5.00000000e-01 7.46422497e-01 4.40829965e-01] [0.00000000e+00 5.80201590e-01 6.29567916e-01] [0.00000000e+00 4.19798410e-01 1.29567916e-01] [2.24790363e-36 5.80201590e-01 8.70432084e-01] [1.19980654e-36 4.19798410e-01 3.70432084e-01] [5.00000000e-01 8.02015902e-02 6.29567916e-01] [5.00000000e-01 9.19798410e-01 1.29567916e-01] [5.00000000e-01 8.02015902e-02 8.70432084e-01] [5.00000000e-01 9.19798410e-01 3.70432084e-01] [1.15580511e-01 4.41868202e-02 2.50000000e-01] [8.84419489e-01 9.55813180e-01 7.50000000e-01] [8.84419489e-01 4.41868202e-02 2.50000000e-01] [1.15580511e-01 9.55813180e-01 7.50000000e-01] [6.15580511e-01 5.44186820e-01 2.50000000e-01] [3.84419489e-01 4.55813180e-01 7.50000000e-01] [3.84419489e-01 5.44186820e-01 2.50000000e-01] [6.15580511e-01 4.55813180e-01 7.50000000e-01] [4.29871320e-01 3.72410048e-01 2.50000000e-01] [5.70128680e-01 6.27589952e-01 7.50000000e-01] [5.70128680e-01 3.72410048e-01 2.50000000e-01] [4.29871320e-01 6.27589952e-01 7.50000000e-01] [9.29871320e-01 8.72410048e-01 2.50000000e-01] [7.01286804e-02 1.27589952e-01 7.50000000e-01] [7.01286804e-02 8.72410048e-01 2.50000000e-01] [9.29871320e-01 1.27589952e-01 7.50000000e-01] [6.18628547e-01 2.88249812e-01 4.40541603e-01] [3.81371453e-01 7.11750188e-01 9.40541603e-01] [3.81371453e-01 2.88249812e-01 5.94583975e-02] [6.18628547e-01 7.11750188e-01 5.59458397e-01] [1.18628547e-01 7.88249812e-01 4.40541603e-01] [8.81371453e-01 2.11750188e-01 9.40541603e-01] [8.81371453e-01 7.88249812e-01 5.94583975e-02] [1.18628547e-01 2.11750188e-01 5.59458397e-01] [3.81371453e-01 7.11750188e-01 5.59458397e-01] [6.18628547e-01 2.88249812e-01 5.94583975e-02] [6.18628547e-01 7.11750188e-01 9.40541603e-01] [3.81371453e-01 2.88249812e-01 4.40541603e-01] [8.81371453e-01 2.11750188e-01 5.59458397e-01] [1.18628547e-01 7.88249812e-01 5.94583975e-02] [1.18628547e-01 2.11750188e-01 9.40541603e-01] [8.81371453e-01 7.88249812e-01 4.40541603e-01] [6.77134134e-01 1.26122030e-01 3.71348612e-01] [3.22865866e-01 8.73877970e-01 8.71348612e-01] [3.22865866e-01 1.26122030e-01 1.28651388e-01] [6.77134134e-01 8.73877970e-01 6.28651388e-01] [1.77134134e-01 6.26122030e-01 3.71348612e-01] [8.22865866e-01 3.73877970e-01 8.71348612e-01] [8.22865866e-01 6.26122030e-01 1.28651388e-01] [1.77134134e-01 3.73877970e-01 6.28651388e-01] [3.22865866e-01 8.73877970e-01 6.28651388e-01] [6.77134134e-01 1.26122030e-01 1.28651388e-01] [6.77134134e-01 8.73877970e-01 8.71348612e-01] [3.22865866e-01 1.26122030e-01 3.71348612e-01] [8.22865866e-01 3.73877970e-01 6.28651388e-01] [1.77134134e-01 6.26122030e-01 1.28651388e-01] [1.77134134e-01 3.73877970e-01 8.71348612e-01] [8.22865866e-01 6.26122030e-01 3.71348612e-01] [8.08993879e-01 8.08231522e-02 4.41837315e-01] [1.91006121e-01 9.19176848e-01 9.41837315e-01] [1.91006121e-01 8.08231522e-02 5.81626848e-02] [8.08993879e-01 9.19176848e-01 5.58162685e-01] [3.08993879e-01 5.80823152e-01 4.41837315e-01] [6.91006121e-01 4.19176848e-01 9.41837315e-01] [6.91006121e-01 5.80823152e-01 5.81626848e-02] [3.08993879e-01 4.19176848e-01 5.58162685e-01] [1.91006121e-01 9.19176848e-01 5.58162685e-01] [8.08993879e-01 8.08231522e-02 5.81626848e-02] [8.08993879e-01 9.19176848e-01 9.41837315e-01] [1.91006121e-01 8.08231522e-02 4.41837315e-01] [6.91006121e-01 4.19176848e-01 5.58162685e-01] [3.08993879e-01 5.80823152e-01 5.81626848e-02] [3.08993879e-01 4.19176848e-01 9.41837315e-01] [6.91006121e-01 5.80823152e-01 4.41837315e-01]] cellpar = Cell([[16.786085625099094, 7.503262498543618e-37, 0.0], [1.486214277616692e-36, 12.897022952504663, 0.0], [0.0, 0.0, 10.05642606836598]]) forces = [[ 8.27617919e-31 -2.12026813e-10 1.98328034e-30] [-8.27617919e-31 2.12026813e-10 0.00000000e+00] [ 8.27617919e-31 -2.12026813e-10 4.95820086e-31] [-8.27617919e-31 2.12026813e-10 0.00000000e+00] [-4.39931243e-09 3.97420203e-32 -1.23955021e-31] [ 4.39931243e-09 7.94840406e-32 0.00000000e+00] [-4.39931243e-09 -1.96646179e-46 0.00000000e+00] [ 4.39931243e-09 1.96646179e-46 0.00000000e+00] [ 4.39931243e-09 3.97420203e-32 2.47910043e-31] [-4.39931243e-09 -1.96646179e-46 1.23955021e-31] [ 4.39931243e-09 1.96646179e-46 2.47910043e-31] [-4.39931243e-09 -1.96646179e-46 0.00000000e+00] [ 3.45910746e-46 3.00173326e-09 -1.35318538e-09] [-3.45910746e-46 -3.00173326e-09 -1.35318538e-09] [ 3.45910746e-46 3.00173326e-09 1.35318538e-09] [-3.45910746e-46 -3.00173326e-09 1.35318538e-09] [ 3.45910746e-46 3.00173326e-09 -1.35318538e-09] [-3.45910746e-46 -3.00173326e-09 -1.35318538e-09] [ 3.45910746e-46 3.00173326e-09 1.35318538e-09] [-3.45910746e-46 -3.00173326e-09 1.35318538e-09] [-2.39354674e-46 -2.07706437e-09 -5.58973701e-09] [ 2.39354674e-46 2.07706437e-09 -5.58973701e-09] [-2.39354674e-46 -2.07706437e-09 5.58973701e-09] [ 2.39354674e-46 2.07706437e-09 5.58973701e-09] [-2.39354674e-46 -2.07706437e-09 -5.58973701e-09] [ 2.39354674e-46 2.07706437e-09 -5.58973701e-09] [-2.39354674e-46 -2.07706437e-09 5.58973701e-09] [ 2.39354674e-46 2.07706437e-09 5.58973701e-09] [-1.25654008e-10 2.89832609e-10 0.00000000e+00] [ 1.25654008e-10 -2.89832609e-10 0.00000000e+00] [ 1.25654008e-10 2.89832609e-10 1.23955021e-31] [-1.25654008e-10 -2.89832609e-10 0.00000000e+00] [-1.25654008e-10 2.89832609e-10 0.00000000e+00] [ 1.25654008e-10 -2.89832609e-10 0.00000000e+00] [ 1.25654008e-10 2.89832609e-10 1.23955021e-31] [-1.25654008e-10 -2.89832609e-10 -2.47910043e-31] [-8.69954046e-10 -1.37503229e-09 0.00000000e+00] [ 8.69954046e-10 1.37503229e-09 -9.91640171e-31] [ 8.69954046e-10 -1.37503229e-09 0.00000000e+00] [-8.69954046e-10 1.37503229e-09 0.00000000e+00] [-8.69954046e-10 -1.37503229e-09 0.00000000e+00] [ 8.69954046e-10 1.37503229e-09 -4.95820086e-31] [ 8.69954046e-10 -1.37503229e-09 0.00000000e+00] [-8.69954046e-10 1.37503229e-09 0.00000000e+00] [-3.66752424e-10 6.14211293e-10 1.30269674e-09] [ 3.66752424e-10 -6.14211293e-10 1.30269674e-09] [ 3.66752424e-10 6.14211293e-10 -1.30269674e-09] [-3.66752424e-10 -6.14211293e-10 -1.30269674e-09] [-3.66752424e-10 6.14211293e-10 1.30269674e-09] [ 3.66752424e-10 -6.14211293e-10 1.30269674e-09] [ 3.66752424e-10 6.14211293e-10 -1.30269674e-09] [-3.66752424e-10 -6.14211293e-10 -1.30269674e-09] [ 3.66752424e-10 -6.14211293e-10 -1.30269674e-09] [-3.66752424e-10 6.14211293e-10 -1.30269674e-09] [-3.66752424e-10 -6.14211293e-10 1.30269674e-09] [ 3.66752424e-10 6.14211293e-10 1.30269674e-09] [ 3.66752424e-10 -6.14211293e-10 -1.30269674e-09] [-3.66752424e-10 6.14211293e-10 -1.30269674e-09] [-3.66752424e-10 -6.14211293e-10 1.30269674e-09] [ 3.66752424e-10 6.14211293e-10 1.30269674e-09] [-2.97918478e-09 -2.17640953e-09 5.47020177e-09] [ 2.97918478e-09 2.17640953e-09 5.47020177e-09] [ 2.97918478e-09 -2.17640953e-09 -5.47020177e-09] [-2.97918478e-09 2.17640953e-09 -5.47020177e-09] [-2.97918478e-09 -2.17640953e-09 5.47020177e-09] [ 2.97918478e-09 2.17640953e-09 5.47020177e-09] [ 2.97918478e-09 -2.17640953e-09 -5.47020177e-09] [-2.97918478e-09 2.17640953e-09 -5.47020177e-09] [ 2.97918478e-09 2.17640953e-09 -5.47020177e-09] [-2.97918478e-09 -2.17640953e-09 -5.47020177e-09] [-2.97918478e-09 2.17640953e-09 5.47020177e-09] [ 2.97918478e-09 -2.17640953e-09 5.47020177e-09] [ 2.97918478e-09 2.17640953e-09 -5.47020177e-09] [-2.97918478e-09 -2.17640953e-09 -5.47020177e-09] [-2.97918478e-09 2.17640953e-09 5.47020177e-09] [ 2.97918478e-09 -2.17640953e-09 5.47020177e-09] [ 1.62154543e-09 3.20884114e-10 1.29660352e-09] [-1.62154543e-09 -3.20884114e-10 1.29660352e-09] [-1.62154543e-09 3.20884114e-10 -1.29660352e-09] [ 1.62154543e-09 -3.20884114e-10 -1.29660352e-09] [ 1.62154543e-09 3.20884114e-10 1.29660352e-09] [-1.62154543e-09 -3.20884114e-10 1.29660352e-09] [-1.62154543e-09 3.20884114e-10 -1.29660352e-09] [ 1.62154543e-09 -3.20884114e-10 -1.29660352e-09] [-1.62154543e-09 -3.20884114e-10 -1.29660352e-09] [ 1.62154543e-09 3.20884114e-10 -1.29660352e-09] [ 1.62154543e-09 -3.20884114e-10 1.29660352e-09] [-1.62154543e-09 3.20884114e-10 1.29660352e-09] [-1.62154543e-09 -3.20884114e-10 -1.29660352e-09] [ 1.62154543e-09 3.20884114e-10 -1.29660352e-09] [ 1.62154543e-09 -3.20884114e-10 1.29660352e-09] [-1.62154543e-09 3.20884114e-10 1.29660352e-09]] stress = [ 2.19604904e-11 -2.14106332e-11 8.83775378e-12 0.00000000e+00 0.00000000e+00 2.27741168e-34] energy per atom = -4.5192621079015005 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0