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 15:34:03 -413.072075 1.449505 BFGS: 1 15:34:04 -413.352987 0.452407 BFGS: 2 15:34:04 -413.434107 0.404496 BFGS: 3 15:34:04 -413.460109 0.405485 BFGS: 4 15:34:05 -413.514256 0.400578 BFGS: 5 15:34:05 -413.541176 0.393889 BFGS: 6 15:34:06 -413.579169 0.378071 BFGS: 7 15:34:06 -413.602030 0.364223 BFGS: 8 15:34:07 -413.629796 0.345016 BFGS: 9 15:34:07 -413.656885 0.326835 BFGS: 10 15:34:08 -413.683666 0.309968 BFGS: 11 15:34:09 -413.709132 0.293839 BFGS: 12 15:34:09 -413.732813 0.278029 BFGS: 13 15:34:10 -413.755078 0.262302 BFGS: 14 15:34:10 -413.776518 0.246521 BFGS: 15 15:34:11 -413.797524 0.230608 BFGS: 16 15:34:11 -413.818226 0.214516 BFGS: 17 15:34:12 -413.838563 0.206694 BFGS: 18 15:34:12 -413.858352 0.207924 BFGS: 19 15:34:13 -413.877337 0.203611 BFGS: 20 15:34:13 -413.895228 0.194114 BFGS: 21 15:34:14 -413.911736 0.179701 BFGS: 22 15:34:14 -413.926606 0.160539 BFGS: 23 15:34:15 -413.939649 0.136669 BFGS: 24 15:34:15 -413.950793 0.107936 BFGS: 25 15:34:16 -413.960168 0.087992 BFGS: 26 15:34:16 -413.968309 0.087900 BFGS: 27 15:34:17 -413.975885 0.079391 BFGS: 28 15:34:18 -413.983567 0.067296 BFGS: 29 15:34:18 -413.990830 0.055746 BFGS: 30 15:34:19 -413.993388 0.033918 BFGS: 31 15:34:19 -413.994092 0.035016 BFGS: 32 15:34:20 -413.994400 0.034302 BFGS: 33 15:34:20 -413.994647 0.036996 BFGS: 34 15:34:21 -413.994824 0.039168 BFGS: 35 15:34:21 -413.995010 0.040348 BFGS: 36 15:34:22 -413.995239 0.039934 BFGS: 37 15:34:22 -413.995491 0.037505 BFGS: 38 15:34:23 -413.995727 0.033957 BFGS: 39 15:34:24 -413.995985 0.030241 BFGS: 40 15:34:24 -413.996357 0.027860 BFGS: 41 15:34:25 -413.996912 0.027316 BFGS: 42 15:34:26 -413.997580 0.023186 BFGS: 43 15:34:26 -413.998189 0.021144 BFGS: 44 15:34:27 -413.998693 0.020382 BFGS: 45 15:34:28 -413.999170 0.019069 BFGS: 46 15:34:29 -413.999633 0.015260 BFGS: 47 15:34:29 -413.999998 0.013546 BFGS: 48 15:34:30 -414.000265 0.014054 BFGS: 49 15:34:31 -414.000521 0.011778 BFGS: 50 15:34:32 -414.000806 0.010638 BFGS: 51 15:34:32 -414.001042 0.013625 BFGS: 52 15:34:33 -414.001164 0.011959 BFGS: 53 15:34:34 -414.001211 0.006777 BFGS: 54 15:34:35 -414.001231 0.002073 BFGS: 55 15:34:36 -414.001238 0.000978 BFGS: 56 15:34:36 -414.001239 0.000596 BFGS: 57 15:34:37 -414.001240 0.000495 BFGS: 58 15:34:37 -414.001240 0.000472 BFGS: 59 15:34:38 -414.001240 0.000466 BFGS: 60 15:34:38 -414.001240 0.000477 BFGS: 61 15:34:39 -414.001240 0.000489 BFGS: 62 15:34:39 -414.001240 0.000495 BFGS: 63 15:34:40 -414.001240 0.000491 BFGS: 64 15:34:40 -414.001240 0.000471 BFGS: 65 15:34:41 -414.001240 0.000437 BFGS: 66 15:34:42 -414.001240 0.000390 BFGS: 67 15:34:42 -414.001240 0.000329 BFGS: 68 15:34:43 -414.001240 0.000316 BFGS: 69 15:34:43 -414.001240 0.000388 BFGS: 70 15:34:44 -414.001240 0.000424 BFGS: 71 15:34:44 -414.001241 0.000287 BFGS: 72 15:34:45 -414.001241 0.000110 BFGS: 73 15:34:45 -414.001241 0.000042 BFGS: 74 15:34:45 -414.001241 0.000015 BFGS: 75 15:34:46 -414.001241 0.000004 BFGS: 76 15:34:46 -414.001241 0.000001 BFGS: 77 15:34:47 -414.001241 0.000000 BFGS: 78 15:34:48 -414.001241 0.000000 BFGS: 79 15:34:48 -414.001241 0.000000 BFGS: 80 15:34:49 -414.001241 0.000000 BFGS: 81 15:34:49 -414.001241 0.000000 BFGS: 82 15:34:50 -414.001241 0.000000 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