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_CuiGaoCui_2012_LiSi__SM_562938628131_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 -413.072075 1.4495 BFGS: 1 16:48:17 -413.352987 0.4524 BFGS: 2 16:48:17 -413.434107 0.4045 BFGS: 3 16:48:18 -413.460109 0.4055 BFGS: 4 16:48:18 -413.514256 0.4006 BFGS: 5 16:48:18 -413.541176 0.3939 BFGS: 6 16:48:18 -413.579169 0.3781 BFGS: 7 16:48:19 -413.602030 0.3642 BFGS: 8 16:48:19 -413.629796 0.3450 BFGS: 9 16:48:19 -413.656885 0.3268 BFGS: 10 16:48:20 -413.683666 0.3100 BFGS: 11 16:48:20 -413.709132 0.2938 BFGS: 12 16:48:20 -413.732813 0.2780 BFGS: 13 16:48:21 -413.755078 0.2623 BFGS: 14 16:48:21 -413.776518 0.2465 BFGS: 15 16:48:22 -413.797524 0.2306 BFGS: 16 16:48:22 -413.818226 0.2145 BFGS: 17 16:48:22 -413.838563 0.2067 BFGS: 18 16:48:22 -413.858352 0.2079 BFGS: 19 16:48:22 -413.877337 0.2036 BFGS: 20 16:48:23 -413.895228 0.1941 BFGS: 21 16:48:23 -413.911736 0.1797 BFGS: 22 16:48:23 -413.926606 0.1605 BFGS: 23 16:48:24 -413.939649 0.1367 BFGS: 24 16:48:24 -413.950793 0.1079 BFGS: 25 16:48:25 -413.960168 0.0880 BFGS: 26 16:48:25 -413.968309 0.0879 BFGS: 27 16:48:25 -413.975885 0.0794 BFGS: 28 16:48:25 -413.983567 0.0673 BFGS: 29 16:48:26 -413.990830 0.0557 BFGS: 30 16:48:26 -413.993388 0.0339 BFGS: 31 16:48:27 -413.994092 0.0350 BFGS: 32 16:48:27 -413.994400 0.0343 BFGS: 33 16:48:27 -413.994647 0.0370 BFGS: 34 16:48:28 -413.994824 0.0392 BFGS: 35 16:48:28 -413.995010 0.0403 BFGS: 36 16:48:28 -413.995239 0.0399 BFGS: 37 16:48:28 -413.995491 0.0375 BFGS: 38 16:48:29 -413.995727 0.0340 BFGS: 39 16:48:29 -413.995985 0.0302 BFGS: 40 16:48:29 -413.996357 0.0279 BFGS: 41 16:48:30 -413.996912 0.0273 BFGS: 42 16:48:30 -413.997580 0.0232 BFGS: 43 16:48:30 -413.998189 0.0211 BFGS: 44 16:48:31 -413.998693 0.0204 BFGS: 45 16:48:32 -413.999170 0.0191 BFGS: 46 16:48:32 -413.999633 0.0153 BFGS: 47 16:48:32 -413.999998 0.0135 BFGS: 48 16:48:33 -414.000265 0.0141 BFGS: 49 16:48:33 -414.000521 0.0118 BFGS: 50 16:48:34 -414.000806 0.0106 BFGS: 51 16:48:34 -414.001042 0.0136 BFGS: 52 16:48:35 -414.001164 0.0120 BFGS: 53 16:48:35 -414.001211 0.0068 BFGS: 54 16:48:36 -414.001231 0.0021 BFGS: 55 16:48:36 -414.001238 0.0010 BFGS: 56 16:48:37 -414.001239 0.0006 BFGS: 57 16:48:37 -414.001240 0.0005 BFGS: 58 16:48:37 -414.001240 0.0005 BFGS: 59 16:48:38 -414.001240 0.0005 BFGS: 60 16:48:38 -414.001240 0.0005 BFGS: 61 16:48:38 -414.001240 0.0005 BFGS: 62 16:48:39 -414.001240 0.0005 BFGS: 63 16:48:39 -414.001240 0.0005 BFGS: 64 16:48:39 -414.001240 0.0005 BFGS: 65 16:48:39 -414.001240 0.0004 BFGS: 66 16:48:39 -414.001240 0.0004 BFGS: 67 16:48:39 -414.001240 0.0003 BFGS: 68 16:48:40 -414.001240 0.0003 BFGS: 69 16:48:40 -414.001240 0.0004 BFGS: 70 16:48:40 -414.001240 0.0004 BFGS: 71 16:48:40 -414.001241 0.0003 BFGS: 72 16:48:40 -414.001241 0.0001 BFGS: 73 16:48:41 -414.001241 0.0000 BFGS: 74 16:48:41 -414.001241 0.0000 BFGS: 75 16:48:41 -414.001241 0.0000 BFGS: 76 16:48:41 -414.001241 0.0000 BFGS: 77 16:48:41 -414.001241 0.0000 BFGS: 78 16:48:41 -414.001241 0.0000 BFGS: 79 16:48:41 -414.001241 0.0000 BFGS: 80 16:48:42 -414.001241 0.0000 BFGS: 81 16:48:42 -414.001241 0.0000 BFGS: 82 16:48:42 -414.001241 0.0000 Minimization converged after 82 steps. Maximum force component: 8.581346175318139e-09 eV/Angstrom Maximum stress component: 1.7638494133573978e-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 = [[7.05002593e-36 1.43276969e-01 2.50000000e-01] [1.46918332e-35 8.56723031e-01 7.50000000e-01] [5.00000000e-01 6.43276969e-01 2.50000000e-01] [5.00000000e-01 3.56723031e-01 7.50000000e-01] [3.98700939e-01 1.38122874e-16 4.21307849e-37] [6.01299061e-01 1.38122874e-16 5.00000000e-01] [8.98700939e-01 5.00000000e-01 1.66136244e-36] [1.01299061e-01 5.00000000e-01 5.00000000e-01] [6.01299061e-01 1.38122874e-16 0.00000000e+00] [3.98700939e-01 1.38122874e-16 5.00000000e-01] [1.01299061e-01 5.00000000e-01 0.00000000e+00] [8.98700939e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.53854933e-01 5.58548262e-01] [0.00000000e+00 2.46145067e-01 5.85482623e-02] [1.78721550e-37 7.53854933e-01 9.41451738e-01] [9.29352744e-38 2.46145067e-01 4.41451738e-01] [5.00000000e-01 2.53854933e-01 5.58548262e-01] [5.00000000e-01 7.46145067e-01 5.85482623e-02] [5.00000000e-01 2.53854933e-01 9.41451738e-01] [5.00000000e-01 7.46145067e-01 4.41451738e-01] [2.83715582e-36 5.81310873e-01 6.33561099e-01] [0.00000000e+00 4.18689127e-01 1.33561099e-01] [0.00000000e+00 5.81310873e-01 8.66438901e-01] [0.00000000e+00 4.18689127e-01 3.66438901e-01] [5.00000000e-01 8.13108733e-02 6.33561099e-01] [5.00000000e-01 9.18689127e-01 1.33561099e-01] [5.00000000e-01 8.13108733e-02 8.66438901e-01] [5.00000000e-01 9.18689127e-01 3.66438901e-01] [1.17221089e-01 4.40290287e-02 2.50000000e-01] [8.82778911e-01 9.55970971e-01 7.50000000e-01] [8.82778911e-01 4.40290287e-02 2.50000000e-01] [1.17221089e-01 9.55970971e-01 7.50000000e-01] [6.17221089e-01 5.44029029e-01 2.50000000e-01] [3.82778911e-01 4.55970971e-01 7.50000000e-01] [3.82778911e-01 5.44029029e-01 2.50000000e-01] [6.17221089e-01 4.55970971e-01 7.50000000e-01] [4.29184299e-01 3.71879064e-01 2.50000000e-01] [5.70815701e-01 6.28120936e-01 7.50000000e-01] [5.70815701e-01 3.71879064e-01 2.50000000e-01] [4.29184299e-01 6.28120936e-01 7.50000000e-01] [9.29184299e-01 8.71879064e-01 2.50000000e-01] [7.08157010e-02 1.28120936e-01 7.50000000e-01] [7.08157010e-02 8.71879064e-01 2.50000000e-01] [9.29184299e-01 1.28120936e-01 7.50000000e-01] [6.20957780e-01 2.87083247e-01 4.41274733e-01] [3.79042220e-01 7.12916753e-01 9.41274733e-01] [3.79042220e-01 2.87083247e-01 5.87252666e-02] [6.20957780e-01 7.12916753e-01 5.58725267e-01] [1.20957780e-01 7.87083247e-01 4.41274733e-01] [8.79042220e-01 2.12916753e-01 9.41274733e-01] [8.79042220e-01 7.87083247e-01 5.87252666e-02] [1.20957780e-01 2.12916753e-01 5.58725267e-01] [3.79042220e-01 7.12916753e-01 5.58725267e-01] [6.20957780e-01 2.87083247e-01 5.87252666e-02] [6.20957780e-01 7.12916753e-01 9.41274733e-01] [3.79042220e-01 2.87083247e-01 4.41274733e-01] [8.79042220e-01 2.12916753e-01 5.58725267e-01] [1.20957780e-01 7.87083247e-01 5.87252666e-02] [1.20957780e-01 2.12916753e-01 9.41274733e-01] [8.79042220e-01 7.87083247e-01 4.41274733e-01] [6.74263548e-01 1.24036512e-01 3.71084067e-01] [3.25736452e-01 8.75963488e-01 8.71084067e-01] [3.25736452e-01 1.24036512e-01 1.28915933e-01] [6.74263548e-01 8.75963488e-01 6.28915933e-01] [1.74263548e-01 6.24036512e-01 3.71084067e-01] [8.25736452e-01 3.75963488e-01 8.71084067e-01] [8.25736452e-01 6.24036512e-01 1.28915933e-01] [1.74263548e-01 3.75963488e-01 6.28915933e-01] [3.25736452e-01 8.75963488e-01 6.28915933e-01] [6.74263548e-01 1.24036512e-01 1.28915933e-01] [6.74263548e-01 8.75963488e-01 8.71084067e-01] [3.25736452e-01 1.24036512e-01 3.71084067e-01] [8.25736452e-01 3.75963488e-01 6.28915933e-01] [1.74263548e-01 6.24036512e-01 1.28915933e-01] [1.74263548e-01 3.75963488e-01 8.71084067e-01] [8.25736452e-01 6.24036512e-01 3.71084067e-01] [8.06376104e-01 8.25719732e-02 4.42691612e-01] [1.93623896e-01 9.17428027e-01 9.42691612e-01] [1.93623896e-01 8.25719732e-02 5.73083885e-02] [8.06376104e-01 9.17428027e-01 5.57308388e-01] [3.06376104e-01 5.82571973e-01 4.42691612e-01] [6.93623896e-01 4.17428027e-01 9.42691612e-01] [6.93623896e-01 5.82571973e-01 5.73083885e-02] [3.06376104e-01 4.17428027e-01 5.57308388e-01] [1.93623896e-01 9.17428027e-01 5.57308388e-01] [8.06376104e-01 8.25719732e-02 5.73083885e-02] [8.06376104e-01 9.17428027e-01 9.42691612e-01] [1.93623896e-01 8.25719732e-02 4.42691612e-01] [6.93623896e-01 4.17428027e-01 5.57308388e-01] [3.06376104e-01 5.82571973e-01 5.73083885e-02] [3.06376104e-01 4.17428027e-01 9.42691612e-01] [6.93623896e-01 5.82571973e-01 4.42691612e-01]] cellpar = Cell([[16.571327042695884, -1.0844141384368305e-36, 0.0], [3.6264514561272686e-36, 12.790540027628435, 0.0], [0.0, 0.0, 9.931108424289858]]) forces = [[-8.17029503e-31 -2.27996272e-09 0.00000000e+00] [ 8.17029503e-31 2.27996272e-09 0.00000000e+00] [-8.17029503e-31 -2.27996272e-09 0.00000000e+00] [ 8.17029503e-31 2.27996272e-09 0.00000000e+00] [-8.97722535e-10 5.87462312e-47 0.00000000e+00] [ 8.97722535e-10 -5.87462312e-47 0.00000000e+00] [-8.97722535e-10 5.87462312e-47 0.00000000e+00] [ 8.97722535e-10 -5.87462312e-47 0.00000000e+00] [ 8.97722535e-10 -5.87462312e-47 0.00000000e+00] [-8.97722535e-10 5.87462312e-47 0.00000000e+00] [ 8.97722535e-10 -5.87462312e-47 0.00000000e+00] [-8.97722535e-10 5.87462312e-47 0.00000000e+00] [-5.59272345e-46 -1.97256061e-09 -7.25376714e-09] [ 5.59272345e-46 1.97256061e-09 -7.25376714e-09] [ 8.17029503e-31 -1.97256061e-09 7.25376714e-09] [-8.17029503e-31 1.97256061e-09 7.25376714e-09] [-5.59272345e-46 -1.97256061e-09 -7.25376714e-09] [ 5.59272345e-46 1.97256061e-09 -7.25376714e-09] [ 8.17029503e-31 -1.97256061e-09 7.25376714e-09] [-8.17029503e-31 1.97256061e-09 7.25376714e-09] [-8.17029503e-31 -2.65162278e-10 -2.24826898e-09] [ 7.51804166e-47 2.65162278e-10 -2.24826898e-09] [-1.63405901e-30 -2.65162278e-10 2.24826898e-09] [ 8.17029503e-31 2.65162278e-10 2.24826898e-09] [-8.17029503e-31 -2.65162278e-10 -2.24826898e-09] [ 7.51804166e-47 2.65162278e-10 -2.24826898e-09] [-1.63405901e-30 -2.65162278e-10 2.24826898e-09] [ 8.17029503e-31 2.65162278e-10 2.24826898e-09] [ 8.58134618e-09 -3.96934137e-09 0.00000000e+00] [-8.58134618e-09 3.96934137e-09 1.95856580e-30] [-8.58134618e-09 -3.96934137e-09 -9.79282898e-31] [ 8.58134618e-09 3.96934137e-09 -4.89641449e-31] [ 8.58134618e-09 -3.96934137e-09 0.00000000e+00] [-8.58134618e-09 3.96934137e-09 -1.95856580e-30] [-8.58134618e-09 -3.96934137e-09 9.79282898e-31] [ 8.58134618e-09 3.96934137e-09 4.89641449e-31] [-3.30507968e-10 4.23043414e-09 9.79282898e-31] [ 3.30507968e-10 -4.23043414e-09 -4.89641449e-31] [ 3.30507968e-10 4.23043414e-09 0.00000000e+00] [-3.30507968e-10 -4.23043414e-09 -9.79282898e-31] [-3.30507968e-10 4.23043414e-09 9.79282898e-31] [ 3.30507968e-10 -4.23043414e-09 -4.89641449e-31] [ 3.30507968e-10 4.23043414e-09 0.00000000e+00] [-3.30507968e-10 -4.23043414e-09 -9.79282898e-31] [-2.16439596e-09 2.39151331e-09 3.67931711e-09] [ 2.16439596e-09 -2.39151331e-09 3.67931711e-09] [ 2.16439596e-09 2.39151331e-09 -3.67931711e-09] [-2.16439596e-09 -2.39151331e-09 -3.67931711e-09] [-2.16439596e-09 2.39151331e-09 3.67931711e-09] [ 2.16439596e-09 -2.39151331e-09 3.67931711e-09] [ 2.16439596e-09 2.39151331e-09 -3.67931711e-09] [-2.16439596e-09 -2.39151331e-09 -3.67931711e-09] [ 2.16439596e-09 -2.39151331e-09 -3.67931711e-09] [-2.16439596e-09 2.39151331e-09 -3.67931711e-09] [-2.16439596e-09 -2.39151331e-09 3.67931711e-09] [ 2.16439596e-09 2.39151331e-09 3.67931711e-09] [ 2.16439596e-09 -2.39151331e-09 -3.67931711e-09] [-2.16439596e-09 2.39151331e-09 -3.67931711e-09] [-2.16439596e-09 -2.39151331e-09 3.67931711e-09] [ 2.16439596e-09 2.39151331e-09 3.67931711e-09] [-2.51313579e-09 -2.09019610e-09 -1.46103705e-09] [ 2.51313579e-09 2.09019610e-09 -1.46103705e-09] [ 2.51313579e-09 -2.09019610e-09 1.46103705e-09] [-2.51313579e-09 2.09019610e-09 1.46103705e-09] [-2.51313579e-09 -2.09019610e-09 -1.46103705e-09] [ 2.51313579e-09 2.09019610e-09 -1.46103705e-09] [ 2.51313579e-09 -2.09019610e-09 1.46103705e-09] [-2.51313579e-09 2.09019610e-09 1.46103705e-09] [ 2.51313579e-09 2.09019610e-09 1.46103705e-09] [-2.51313579e-09 -2.09019610e-09 1.46103705e-09] [-2.51313579e-09 2.09019610e-09 -1.46103705e-09] [ 2.51313579e-09 -2.09019610e-09 -1.46103705e-09] [ 2.51313579e-09 2.09019610e-09 1.46103705e-09] [-2.51313579e-09 -2.09019610e-09 1.46103705e-09] [-2.51313579e-09 2.09019610e-09 -1.46103705e-09] [ 2.51313579e-09 -2.09019610e-09 -1.46103705e-09] [ 5.69002627e-09 -1.56672367e-09 -5.67076987e-10] [-5.69002627e-09 1.56672367e-09 -5.67076987e-10] [-5.69002627e-09 -1.56672367e-09 5.67076987e-10] [ 5.69002627e-09 1.56672367e-09 5.67076987e-10] [ 5.69002627e-09 -1.56672367e-09 -5.67076987e-10] [-5.69002627e-09 1.56672367e-09 -5.67076987e-10] [-5.69002627e-09 -1.56672367e-09 5.67076987e-10] [ 5.69002627e-09 1.56672367e-09 5.67076987e-10] [-5.69002627e-09 1.56672367e-09 5.67076987e-10] [ 5.69002627e-09 -1.56672367e-09 5.67076987e-10] [ 5.69002627e-09 1.56672367e-09 -5.67076987e-10] [-5.69002627e-09 -1.56672367e-09 -5.67076987e-10] [-5.69002627e-09 1.56672367e-09 5.67076987e-10] [ 5.69002627e-09 -1.56672367e-09 5.67076987e-10] [ 5.69002627e-09 1.56672367e-09 -5.67076987e-10] [-5.69002627e-09 -1.56672367e-09 -5.67076987e-10]] stress = [ 1.51508934e-11 3.83768639e-12 -1.76384941e-11 0.00000000e+00 0.00000000e+00 -2.32613160e-34] energy per atom = -4.500013484787586 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0