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: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== 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 16:48:17 -415.228523 1.0094 BFGS: 1 16:48:17 -415.567471 0.4152 BFGS: 2 16:48:17 -415.661415 0.2408 BFGS: 3 16:48:18 -415.695833 0.2324 BFGS: 4 16:48:18 -415.730275 0.1557 BFGS: 5 16:48:19 -415.743142 0.0886 BFGS: 6 16:48:19 -415.750337 0.0716 BFGS: 7 16:48:20 -415.753346 0.0664 BFGS: 8 16:48:21 -415.754643 0.0662 BFGS: 9 16:48:21 -415.755341 0.0650 BFGS: 10 16:48:22 -415.756114 0.0654 BFGS: 11 16:48:23 -415.757067 0.0644 BFGS: 12 16:48:23 -415.758187 0.0614 BFGS: 13 16:48:24 -415.759380 0.0566 BFGS: 14 16:48:25 -415.760593 0.0507 BFGS: 15 16:48:25 -415.761662 0.0451 BFGS: 16 16:48:26 -415.762428 0.0415 BFGS: 17 16:48:27 -415.762929 0.0397 BFGS: 18 16:48:27 -415.763354 0.0385 BFGS: 19 16:48:28 -415.763865 0.0366 BFGS: 20 16:48:29 -415.764516 0.0333 BFGS: 21 16:48:30 -415.765322 0.0299 BFGS: 22 16:48:30 -415.766296 0.0276 BFGS: 23 16:48:31 -415.767364 0.0298 BFGS: 24 16:48:31 -415.768253 0.0233 BFGS: 25 16:48:32 -415.768772 0.0249 BFGS: 26 16:48:33 -415.769063 0.0255 BFGS: 27 16:48:34 -415.769319 0.0259 BFGS: 28 16:48:34 -415.769592 0.0268 BFGS: 29 16:48:35 -415.769799 0.0277 BFGS: 30 16:48:36 -415.769901 0.0283 BFGS: 31 16:48:36 -415.769953 0.0284 BFGS: 32 16:48:37 -415.770003 0.0282 BFGS: 33 16:48:38 -415.770069 0.0276 BFGS: 34 16:48:38 -415.770156 0.0266 BFGS: 35 16:48:39 -415.770273 0.0251 BFGS: 36 16:48:39 -415.770422 0.0230 BFGS: 37 16:48:40 -415.770586 0.0208 BFGS: 38 16:48:40 -415.770737 0.0189 BFGS: 39 16:48:41 -415.770883 0.0174 BFGS: 40 16:48:41 -415.771077 0.0183 BFGS: 41 16:48:42 -415.771372 0.0203 BFGS: 42 16:48:42 -415.771710 0.0157 BFGS: 43 16:48:43 -415.771920 0.0084 BFGS: 44 16:48:43 -415.771980 0.0059 BFGS: 45 16:48:43 -415.771997 0.0062 BFGS: 46 16:48:44 -415.772017 0.0069 BFGS: 47 16:48:44 -415.772053 0.0064 BFGS: 48 16:48:45 -415.772091 0.0046 BFGS: 49 16:48:45 -415.772109 0.0020 BFGS: 50 16:48:46 -415.772112 0.0004 BFGS: 51 16:48:46 -415.772112 0.0005 BFGS: 52 16:48:46 -415.772113 0.0005 BFGS: 53 16:48:47 -415.772113 0.0005 BFGS: 54 16:48:47 -415.772113 0.0005 BFGS: 55 16:48:47 -415.772113 0.0004 BFGS: 56 16:48:47 -415.772113 0.0004 BFGS: 57 16:48:48 -415.772113 0.0004 BFGS: 58 16:48:48 -415.772114 0.0003 BFGS: 59 16:48:48 -415.772114 0.0001 BFGS: 60 16:48:48 -415.772114 0.0000 BFGS: 61 16:48:48 -415.772114 0.0000 BFGS: 62 16:48:49 -415.772114 0.0000 BFGS: 63 16:48:49 -415.772114 0.0000 BFGS: 64 16:48:49 -415.772114 0.0000 BFGS: 65 16:48:49 -415.772114 0.0000 BFGS: 66 16:48:49 -415.772114 0.0000 Minimization converged after 66 steps. Maximum force component: 5.589732746114074e-09 eV/Angstrom Maximum stress component: 2.1959914831259912e-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] [5.70771520e-37 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 2.42537545e-37] [3.96175580e-01 1.38122874e-16 5.00000000e-01] [1.03824420e-01 5.00000000e-01 5.25299038e-37] [8.96175580e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.53577503e-01 5.59170035e-01] [1.40932751e-36 2.46422497e-01 5.91700349e-02] [7.98740677e-37 7.53577503e-01 9.40829965e-01] [1.23419015e-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] [0.00000000e+00 5.80201590e-01 8.70432084e-01] [0.00000000e+00 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([[16.78608562509909, -1.2736688102819366e-36, 0.0], [6.511974303321999e-37, 12.897022952504642, 0.0], [0.0, 0.0, 10.056426068365973]]) forces = [[-1.07039931e-47 -2.11993534e-10 0.00000000e+00] [ 1.07039931e-47 2.11993534e-10 -9.91640171e-31] [-1.07039931e-47 -2.11993534e-10 0.00000000e+00] [ 1.07039931e-47 2.11993534e-10 -4.95820086e-31] [-4.39935035e-09 3.33807145e-46 0.00000000e+00] [ 4.39935035e-09 -3.33807145e-46 0.00000000e+00] [-4.39935035e-09 -3.17936163e-31 -2.47910043e-31] [ 4.39935035e-09 -3.33807145e-46 4.95820086e-31] [ 4.39935035e-09 -3.33807145e-46 0.00000000e+00] [-4.39935035e-09 3.33807145e-46 0.00000000e+00] [ 4.39935035e-09 -3.33807145e-46 -2.47910043e-31] [-4.39935035e-09 -3.17936163e-31 0.00000000e+00] [ 1.51563161e-46 3.00172187e-09 -1.35314555e-09] [-1.51563161e-46 -3.00172187e-09 -1.35314555e-09] [ 1.51563161e-46 3.00172187e-09 1.35314555e-09] [-1.51563161e-46 -3.00172187e-09 1.35314555e-09] [ 1.51563161e-46 3.00172187e-09 -1.35314555e-09] [-1.51563161e-46 -3.00172187e-09 -1.35314555e-09] [ 1.51563161e-46 3.00172187e-09 1.35314555e-09] [-1.51563161e-46 -3.00172187e-09 1.35314555e-09] [-1.04873979e-46 -2.07703847e-09 -5.58973275e-09] [ 1.04873979e-46 2.07703847e-09 -5.58973275e-09] [ 8.27617919e-31 -2.07703847e-09 5.58973275e-09] [-8.27617919e-31 2.07703847e-09 5.58973275e-09] [-1.04873979e-46 -2.07703847e-09 -5.58973275e-09] [ 1.04873979e-46 2.07703847e-09 -5.58973275e-09] [ 8.27617919e-31 -2.07703847e-09 5.58973275e-09] [-8.27617919e-31 2.07703847e-09 5.58973275e-09] [-1.25580393e-10 2.89867921e-10 0.00000000e+00] [ 1.25580393e-10 -2.89867921e-10 0.00000000e+00] [ 1.25580393e-10 2.89867921e-10 0.00000000e+00] [-1.25580393e-10 -2.89867921e-10 0.00000000e+00] [-1.25580393e-10 2.89867921e-10 0.00000000e+00] [ 1.25580393e-10 -2.89867921e-10 0.00000000e+00] [ 1.25580393e-10 2.89867921e-10 0.00000000e+00] [-1.25580393e-10 -2.89867921e-10 0.00000000e+00] [-8.69912975e-10 -1.37507645e-09 9.91640171e-31] [ 8.69912975e-10 1.37507645e-09 -1.11559519e-30] [ 8.69912975e-10 -1.37507645e-09 9.91640171e-31] [-8.69912975e-10 1.37507645e-09 -9.91640171e-31] [-8.69912975e-10 -1.37507645e-09 9.91640171e-31] [ 8.69912975e-10 1.37507645e-09 -1.36350524e-30] [ 8.69912975e-10 -1.37507645e-09 9.91640171e-31] [-8.69912975e-10 1.37507645e-09 -1.36350524e-30] [-3.66716046e-10 6.14245021e-10 1.30268886e-09] [ 3.66716046e-10 -6.14245021e-10 1.30268886e-09] [ 3.66716046e-10 6.14245021e-10 -1.30268886e-09] [-3.66716046e-10 -6.14245021e-10 -1.30268886e-09] [-3.66716046e-10 6.14245021e-10 1.30268886e-09] [ 3.66716046e-10 -6.14245021e-10 1.30268886e-09] [ 3.66716046e-10 6.14245021e-10 -1.30268886e-09] [-3.66716046e-10 -6.14245021e-10 -1.30268886e-09] [ 3.66716046e-10 -6.14245021e-10 -1.30268886e-09] [-3.66716046e-10 6.14245021e-10 -1.30268886e-09] [-3.66716046e-10 -6.14245021e-10 1.30268886e-09] [ 3.66716046e-10 6.14245021e-10 1.30268886e-09] [ 3.66716046e-10 -6.14245021e-10 -1.30268886e-09] [-3.66716046e-10 6.14245021e-10 -1.30268886e-09] [-3.66716046e-10 -6.14245021e-10 1.30268886e-09] [ 3.66716046e-10 6.14245021e-10 1.30268886e-09] [-2.97920700e-09 -2.17641562e-09 5.47019551e-09] [ 2.97920700e-09 2.17641562e-09 5.47019551e-09] [ 2.97920700e-09 -2.17641562e-09 -5.47019551e-09] [-2.97920700e-09 2.17641562e-09 -5.47019551e-09] [-2.97920700e-09 -2.17641562e-09 5.47019551e-09] [ 2.97920700e-09 2.17641562e-09 5.47019551e-09] [ 2.97920700e-09 -2.17641562e-09 -5.47019551e-09] [-2.97920700e-09 2.17641562e-09 -5.47019551e-09] [ 2.97920700e-09 2.17641562e-09 -5.47019551e-09] [-2.97920700e-09 -2.17641562e-09 -5.47019551e-09] [-2.97920700e-09 2.17641562e-09 5.47019551e-09] [ 2.97920700e-09 -2.17641562e-09 5.47019551e-09] [ 2.97920700e-09 2.17641562e-09 -5.47019551e-09] [-2.97920700e-09 -2.17641562e-09 -5.47019551e-09] [-2.97920700e-09 2.17641562e-09 5.47019551e-09] [ 2.97920700e-09 -2.17641562e-09 5.47019551e-09] [ 1.62159855e-09 3.20922938e-10 1.29656545e-09] [-1.62159855e-09 -3.20922938e-10 1.29656545e-09] [-1.62159855e-09 3.20922938e-10 -1.29656545e-09] [ 1.62159855e-09 -3.20922938e-10 -1.29656545e-09] [ 1.62159855e-09 3.20922938e-10 1.29656545e-09] [-1.62159855e-09 -3.20922938e-10 1.29656545e-09] [-1.62159855e-09 3.20922938e-10 -1.29656545e-09] [ 1.62159855e-09 -3.20922938e-10 -1.29656545e-09] [-1.62159855e-09 -3.20922938e-10 -1.29656545e-09] [ 1.62159855e-09 3.20922938e-10 -1.29656545e-09] [ 1.62159855e-09 -3.20922938e-10 1.29656545e-09] [-1.62159855e-09 3.20922938e-10 1.29656545e-09] [-1.62159855e-09 -3.20922938e-10 -1.29656545e-09] [ 1.62159855e-09 3.20922938e-10 -1.29656545e-09] [ 1.62159855e-09 -3.20922938e-10 1.29656545e-09] [-1.62159855e-09 3.20922938e-10 1.29656545e-09]] stress = [ 2.19599148e-11 -2.14112872e-11 8.83784705e-12 0.00000000e+00 0.00000000e+00 -5.69352921e-35] energy per atom = -4.519262107901498 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0