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_CuiGaoCui_2012_LiSi__MO_557492625287_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 16:56:25 -413.072075 1.449505 BFGS: 1 16:56:25 -413.352987 0.452407 BFGS: 2 16:56:25 -413.434107 0.404496 BFGS: 3 16:56:25 -413.460109 0.405485 BFGS: 4 16:56:25 -413.514256 0.400578 BFGS: 5 16:56:25 -413.541176 0.393889 BFGS: 6 16:56:25 -413.579169 0.378071 BFGS: 7 16:56:25 -413.602030 0.364223 BFGS: 8 16:56:25 -413.629796 0.345017 BFGS: 9 16:56:25 -413.656885 0.326835 BFGS: 10 16:56:25 -413.683666 0.309968 BFGS: 11 16:56:26 -413.709132 0.293839 BFGS: 12 16:56:26 -413.732813 0.278029 BFGS: 13 16:56:26 -413.755078 0.262302 BFGS: 14 16:56:26 -413.776518 0.246521 BFGS: 15 16:56:26 -413.797524 0.230608 BFGS: 16 16:56:27 -413.818226 0.214516 BFGS: 17 16:56:27 -413.838563 0.206694 BFGS: 18 16:56:27 -413.858352 0.207924 BFGS: 19 16:56:28 -413.877337 0.203611 BFGS: 20 16:56:28 -413.895228 0.194114 BFGS: 21 16:56:29 -413.911736 0.179701 BFGS: 22 16:56:29 -413.926606 0.160539 BFGS: 23 16:56:29 -413.939649 0.136669 BFGS: 24 16:56:29 -413.950793 0.107936 BFGS: 25 16:56:29 -413.960168 0.087992 BFGS: 26 16:56:29 -413.968309 0.087900 BFGS: 27 16:56:30 -413.975885 0.079391 BFGS: 28 16:56:30 -413.983567 0.067296 BFGS: 29 16:56:30 -413.990830 0.055746 BFGS: 30 16:56:30 -413.993388 0.033918 BFGS: 31 16:56:31 -413.994092 0.035016 BFGS: 32 16:56:31 -413.994400 0.034302 BFGS: 33 16:56:31 -413.994647 0.036996 BFGS: 34 16:56:32 -413.994824 0.039168 BFGS: 35 16:56:32 -413.995010 0.040348 BFGS: 36 16:56:33 -413.995239 0.039934 BFGS: 37 16:56:33 -413.995491 0.037505 BFGS: 38 16:56:34 -413.995727 0.033957 BFGS: 39 16:56:34 -413.995985 0.030241 BFGS: 40 16:56:35 -413.996357 0.027860 BFGS: 41 16:56:36 -413.996912 0.027316 BFGS: 42 16:56:36 -413.997580 0.023186 BFGS: 43 16:56:37 -413.998189 0.021144 BFGS: 44 16:56:38 -413.998693 0.020382 BFGS: 45 16:56:38 -413.999170 0.019069 BFGS: 46 16:56:39 -413.999633 0.015260 BFGS: 47 16:56:40 -413.999998 0.013546 BFGS: 48 16:56:40 -414.000265 0.014054 BFGS: 49 16:56:41 -414.000521 0.011778 BFGS: 50 16:56:41 -414.000806 0.010638 BFGS: 51 16:56:41 -414.001042 0.013625 BFGS: 52 16:56:42 -414.001164 0.011959 BFGS: 53 16:56:43 -414.001211 0.006777 BFGS: 54 16:56:44 -414.001231 0.002073 BFGS: 55 16:56:44 -414.001238 0.000978 BFGS: 56 16:56:44 -414.001239 0.000596 BFGS: 57 16:56:45 -414.001240 0.000495 BFGS: 58 16:56:45 -414.001240 0.000472 BFGS: 59 16:56:46 -414.001240 0.000466 BFGS: 60 16:56:47 -414.001240 0.000477 BFGS: 61 16:56:48 -414.001240 0.000489 BFGS: 62 16:56:48 -414.001240 0.000495 BFGS: 63 16:56:49 -414.001240 0.000491 BFGS: 64 16:56:50 -414.001240 0.000471 BFGS: 65 16:56:50 -414.001240 0.000437 BFGS: 66 16:56:50 -414.001240 0.000390 BFGS: 67 16:56:50 -414.001240 0.000329 BFGS: 68 16:56:51 -414.001240 0.000316 BFGS: 69 16:56:51 -414.001240 0.000388 BFGS: 70 16:56:51 -414.001240 0.000424 BFGS: 71 16:56:51 -414.001241 0.000287 BFGS: 72 16:56:51 -414.001241 0.000110 BFGS: 73 16:56:51 -414.001241 0.000042 BFGS: 74 16:56:51 -414.001241 0.000015 BFGS: 75 16:56:51 -414.001241 0.000004 BFGS: 76 16:56:51 -414.001241 0.000001 BFGS: 77 16:56:51 -414.001241 0.000000 BFGS: 78 16:56:51 -414.001241 0.000000 BFGS: 79 16:56:51 -414.001241 0.000000 BFGS: 80 16:56:51 -414.001241 0.000000 BFGS: 81 16:56:51 -414.001241 0.000000 BFGS: 82 16:56:52 -414.001241 0.000000 Minimization converged after 82 steps. Maximum force component: 8.58134777820263e-09 eV/Angstrom Maximum stress component: 1.7639180491934202e-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 1.43276969e-01 2.50000000e-01] [0.00000000e+00 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 0.00000000e+00] [6.01299061e-01 1.38122874e-16 5.00000000e-01] [8.98700939e-01 5.00000000e-01 0.00000000e+00] [1.01299061e-01 5.00000000e-01 5.00000000e-01] [6.01299061e-01 1.38122874e-16 1.78614345e-37] [3.98700939e-01 1.38122874e-16 5.00000000e-01] [1.01299061e-01 5.00000000e-01 2.93896547e-37] [8.98700939e-01 5.00000000e-01 5.00000000e-01] [7.69856303e-37 7.53854933e-01 5.58548262e-01] [0.00000000e+00 2.46145067e-01 5.85482623e-02] [0.00000000e+00 7.53854933e-01 9.41451738e-01] [3.33569302e-37 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] [0.00000000e+00 5.81310873e-01 6.33561099e-01] [0.00000000e+00 4.18689127e-01 1.33561099e-01] [1.21903505e-36 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([[16.57132704269588, -3.9327008584556524e-37, 0.0], [-1.8078426880982074e-36, 12.790540027628431, 0.0], [0.0, 0.0, 9.931108424289853]]) forces = [[ 8.17029503e-31 -2.27997256e-09 0.00000000e+00] [-3.22256270e-46 2.27997256e-09 -4.89641449e-31] [ 4.08514752e-31 -2.27997256e-09 0.00000000e+00] [-4.08514752e-31 2.27997256e-09 4.89641449e-31] [-8.97649300e-10 2.13029781e-47 0.00000000e+00] [ 8.97649300e-10 -2.13029781e-47 1.22410362e-31] [-8.97649300e-10 2.13029781e-47 0.00000000e+00] [ 8.97649300e-10 -2.13029781e-47 0.00000000e+00] [ 8.97649300e-10 -2.13029781e-47 -1.22410362e-31] [-8.97649300e-10 2.13029781e-47 0.00000000e+00] [ 8.97649300e-10 -2.13029781e-47 0.00000000e+00] [-8.97649300e-10 2.13029781e-47 0.00000000e+00] [ 2.78808466e-46 -1.97257807e-09 -7.25379092e-09] [-2.78808466e-46 1.97257807e-09 -7.25379092e-09] [ 2.78808466e-46 -1.97257807e-09 7.25379092e-09] [-2.78808466e-46 1.97257807e-09 7.25379092e-09] [ 2.78808466e-46 -1.97257807e-09 -7.25379092e-09] [-2.78808466e-46 1.97257807e-09 -7.25379092e-09] [ 2.78808466e-46 -1.97257807e-09 7.25379092e-09] [-2.78808466e-46 1.97257807e-09 7.25379092e-09] [ 3.74796830e-47 -2.65169856e-10 -2.24832769e-09] [-3.74796830e-47 2.65169856e-10 -2.24832769e-09] [ 3.74796830e-47 -2.65169856e-10 2.24832769e-09] [-3.74796830e-47 2.65169856e-10 2.24832769e-09] [ 2.04257376e-31 -2.65169856e-10 -2.24832769e-09] [-1.02128688e-31 2.65169856e-10 -2.24832769e-09] [ 3.74796830e-47 -2.65169856e-10 2.24832769e-09] [-3.74796830e-47 2.65169856e-10 2.24832769e-09] [ 8.58134778e-09 -3.96936654e-09 2.44820724e-31] [-8.58134778e-09 3.96936654e-09 -4.89641449e-31] [-8.58134778e-09 -3.96936654e-09 9.79282898e-31] [ 8.58134778e-09 3.96936654e-09 -9.79282898e-31] [ 8.58134778e-09 -3.96936654e-09 0.00000000e+00] [-8.58134778e-09 3.96936654e-09 0.00000000e+00] [-8.58134778e-09 -3.96936654e-09 1.10169326e-30] [ 8.58134778e-09 3.96936654e-09 -9.79282898e-31] [-3.30392151e-10 4.23050570e-09 0.00000000e+00] [ 3.30392151e-10 -4.23050570e-09 0.00000000e+00] [ 3.30392151e-10 4.23050570e-09 0.00000000e+00] [-3.30392151e-10 -4.23050570e-09 -2.44820724e-31] [-3.30392151e-10 4.23050570e-09 0.00000000e+00] [ 3.30392151e-10 -4.23050570e-09 0.00000000e+00] [ 3.30392151e-10 4.23050570e-09 0.00000000e+00] [-3.30392151e-10 -4.23050570e-09 -2.44820724e-31] [-2.16437896e-09 2.39148126e-09 3.67936509e-09] [ 2.16437896e-09 -2.39148126e-09 3.67936509e-09] [ 2.16437896e-09 2.39148126e-09 -3.67936509e-09] [-2.16437896e-09 -2.39148126e-09 -3.67936509e-09] [-2.16437896e-09 2.39148126e-09 3.67936509e-09] [ 2.16437896e-09 -2.39148126e-09 3.67936509e-09] [ 2.16437896e-09 2.39148126e-09 -3.67936509e-09] [-2.16437896e-09 -2.39148126e-09 -3.67936509e-09] [ 2.16437896e-09 -2.39148126e-09 -3.67936509e-09] [-2.16437896e-09 2.39148126e-09 -3.67936509e-09] [-2.16437896e-09 -2.39148126e-09 3.67936509e-09] [ 2.16437896e-09 2.39148126e-09 3.67936509e-09] [ 2.16437896e-09 -2.39148126e-09 -3.67936509e-09] [-2.16437896e-09 2.39148126e-09 -3.67936509e-09] [-2.16437896e-09 -2.39148126e-09 3.67936509e-09] [ 2.16437896e-09 2.39148126e-09 3.67936509e-09] [-2.51311105e-09 -2.09019626e-09 -1.46101151e-09] [ 2.51311105e-09 2.09019626e-09 -1.46101151e-09] [ 2.51311105e-09 -2.09019626e-09 1.46101151e-09] [-2.51311105e-09 2.09019626e-09 1.46101151e-09] [-2.51311105e-09 -2.09019626e-09 -1.46101151e-09] [ 2.51311105e-09 2.09019626e-09 -1.46101151e-09] [ 2.51311105e-09 -2.09019626e-09 1.46101151e-09] [-2.51311105e-09 2.09019626e-09 1.46101151e-09] [ 2.51311105e-09 2.09019626e-09 1.46101151e-09] [-2.51311105e-09 -2.09019626e-09 1.46101151e-09] [-2.51311105e-09 2.09019626e-09 -1.46101151e-09] [ 2.51311105e-09 -2.09019626e-09 -1.46101151e-09] [ 2.51311105e-09 2.09019626e-09 1.46101151e-09] [-2.51311105e-09 -2.09019626e-09 1.46101151e-09] [-2.51311105e-09 2.09019626e-09 -1.46101151e-09] [ 2.51311105e-09 -2.09019626e-09 -1.46101151e-09] [ 5.69000769e-09 -1.56671644e-09 -5.67087905e-10] [-5.69000769e-09 1.56671644e-09 -5.67087905e-10] [-5.69000769e-09 -1.56671644e-09 5.67087905e-10] [ 5.69000769e-09 1.56671644e-09 5.67087905e-10] [ 5.69000769e-09 -1.56671644e-09 -5.67087905e-10] [-5.69000769e-09 1.56671644e-09 -5.67087905e-10] [-5.69000769e-09 -1.56671644e-09 5.67087905e-10] [ 5.69000769e-09 1.56671644e-09 5.67087905e-10] [-5.69000769e-09 1.56671644e-09 5.67087905e-10] [ 5.69000769e-09 -1.56671644e-09 5.67087905e-10] [ 5.69000769e-09 1.56671644e-09 -5.67087905e-10] [-5.69000769e-09 -1.56671644e-09 -5.67087905e-10] [-5.69000769e-09 1.56671644e-09 5.67087905e-10] [ 5.69000769e-09 -1.56671644e-09 5.67087905e-10] [ 5.69000769e-09 1.56671644e-09 -5.67087905e-10] [-5.69000769e-09 -1.56671644e-09 -5.67087905e-10]] stress = [ 1.51518237e-11 3.83774760e-12 -1.76391805e-11 0.00000000e+00 0.00000000e+00 1.79609789e-48] energy per atom = -4.500013484787587 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0