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: ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_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 09:43:30 -416.530880 0.294563 BFGS: 1 09:43:31 -416.579329 0.294694 BFGS: 2 09:43:31 -416.639827 0.319811 BFGS: 3 09:43:31 -416.648210 0.319697 BFGS: 4 09:43:31 -416.682399 0.309378 BFGS: 5 09:43:31 -416.692049 0.303183 BFGS: 6 09:43:31 -416.715906 0.287804 BFGS: 7 09:43:32 -416.736255 0.273980 BFGS: 8 09:43:32 -416.755006 0.261055 BFGS: 9 09:43:32 -416.772958 0.248286 BFGS: 10 09:43:32 -416.790532 0.235198 BFGS: 11 09:43:32 -416.807893 0.221587 BFGS: 12 09:43:33 -416.825014 0.207405 BFGS: 13 09:43:34 -416.841746 0.192681 BFGS: 14 09:43:35 -416.857875 0.177468 BFGS: 15 09:43:37 -416.873161 0.161821 BFGS: 16 09:43:39 -416.887359 0.145797 BFGS: 17 09:43:40 -416.900236 0.129444 BFGS: 18 09:43:42 -416.911581 0.112809 BFGS: 19 09:43:43 -416.921229 0.095944 BFGS: 20 09:43:45 -416.929119 0.078930 BFGS: 21 09:43:46 -416.934981 0.074622 BFGS: 22 09:43:47 -416.939291 0.067113 BFGS: 23 09:43:48 -416.944707 0.064891 BFGS: 24 09:43:49 -416.947898 0.070207 BFGS: 25 09:43:51 -416.951013 0.073646 BFGS: 26 09:43:51 -416.954301 0.071532 BFGS: 27 09:43:52 -416.957556 0.067092 BFGS: 28 09:43:52 -416.960011 0.075720 BFGS: 29 09:43:53 -416.961965 0.080151 BFGS: 30 09:43:54 -416.963830 0.080184 BFGS: 31 09:43:55 -416.965468 0.076606 BFGS: 32 09:43:57 -416.966504 0.072888 BFGS: 33 09:43:59 -416.967095 0.071797 BFGS: 34 09:44:00 -416.967602 0.072990 BFGS: 35 09:44:02 -416.968283 0.076165 BFGS: 36 09:44:04 -416.969342 0.080891 BFGS: 37 09:44:05 -416.971117 0.085985 BFGS: 38 09:44:05 -416.973590 0.088010 BFGS: 39 09:44:06 -416.976677 0.085580 BFGS: 40 09:44:07 -416.979802 0.079467 BFGS: 41 09:44:08 -416.982641 0.071486 BFGS: 42 09:44:09 -416.985235 0.071298 BFGS: 43 09:44:10 -416.987645 0.076257 BFGS: 44 09:44:11 -416.989969 0.078138 BFGS: 45 09:44:12 -416.992307 0.077162 BFGS: 46 09:44:13 -416.994734 0.073627 BFGS: 47 09:44:13 -416.997285 0.067849 BFGS: 48 09:44:14 -416.999961 0.060120 BFGS: 49 09:44:14 -417.002739 0.051159 BFGS: 50 09:44:15 -417.005570 0.047644 BFGS: 51 09:44:15 -417.008387 0.051399 BFGS: 52 09:44:16 -417.011085 0.053485 BFGS: 53 09:44:17 -417.013424 0.052519 BFGS: 54 09:44:18 -417.015364 0.047439 BFGS: 55 09:44:19 -417.016839 0.035279 BFGS: 56 09:44:19 -417.017519 0.024055 BFGS: 57 09:44:20 -417.018191 0.015213 BFGS: 58 09:44:21 -417.018501 0.013232 BFGS: 59 09:44:21 -417.018712 0.010765 BFGS: 60 09:44:22 -417.018913 0.009065 BFGS: 61 09:44:23 -417.019098 0.009243 BFGS: 62 09:44:23 -417.019216 0.008457 BFGS: 63 09:44:24 -417.019281 0.008512 BFGS: 64 09:44:25 -417.019321 0.009422 BFGS: 65 09:44:26 -417.019350 0.010048 BFGS: 66 09:44:26 -417.019377 0.010275 BFGS: 67 09:44:27 -417.019412 0.010124 BFGS: 68 09:44:28 -417.019462 0.009494 BFGS: 69 09:44:29 -417.019510 0.008578 BFGS: 70 09:44:30 -417.019535 0.008025 BFGS: 71 09:44:30 -417.019543 0.007980 BFGS: 72 09:44:31 -417.019549 0.008093 BFGS: 73 09:44:31 -417.019558 0.008297 BFGS: 74 09:44:32 -417.019571 0.008505 BFGS: 75 09:44:33 -417.019590 0.008597 BFGS: 76 09:44:33 -417.019622 0.008413 BFGS: 77 09:44:34 -417.019679 0.007684 BFGS: 78 09:44:35 -417.019780 0.007703 BFGS: 79 09:44:36 -417.019922 0.007302 BFGS: 80 09:44:37 -417.020043 0.006307 BFGS: 81 09:44:37 -417.020092 0.004223 BFGS: 82 09:44:38 -417.020101 0.001956 BFGS: 83 09:44:39 -417.020103 0.000673 BFGS: 84 09:44:39 -417.020104 0.000241 BFGS: 85 09:44:40 -417.020104 0.000123 BFGS: 86 09:44:40 -417.020104 0.000059 BFGS: 87 09:44:41 -417.020104 0.000025 BFGS: 88 09:44:41 -417.020104 0.000008 BFGS: 89 09:44:42 -417.020104 0.000003 BFGS: 90 09:44:43 -417.020104 0.000001 BFGS: 91 09:44:43 -417.020104 0.000000 BFGS: 92 09:44:44 -417.020104 0.000000 BFGS: 93 09:44:44 -417.020104 0.000000 BFGS: 94 09:44:45 -417.020104 0.000000 BFGS: 95 09:44:45 -417.020104 0.000000 BFGS: 96 09:44:45 -417.020104 0.000000 Minimization converged after 96 steps. Maximum force component: 6.578409072685589e-09 eV/Angstrom Maximum stress component: 2.2742980538919166e-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 1.44068542e-01 2.50000000e-01] [0.00000000e+00 8.55931458e-01 7.50000000e-01] [5.00000000e-01 6.44068542e-01 2.50000000e-01] [5.00000000e-01 3.55931458e-01 7.50000000e-01] [3.98007320e-01 1.38122874e-16 0.00000000e+00] [6.01992680e-01 1.38122874e-16 5.00000000e-01] [8.98007320e-01 5.00000000e-01 0.00000000e+00] [1.01992680e-01 5.00000000e-01 5.00000000e-01] [6.01992680e-01 1.38122874e-16 5.06931939e-37] [3.98007320e-01 1.38122874e-16 5.00000000e-01] [1.01992680e-01 5.00000000e-01 6.84725459e-37] [8.98007320e-01 5.00000000e-01 5.00000000e-01] [5.69992948e-37 7.53132940e-01 5.59410486e-01] [0.00000000e+00 2.46867060e-01 5.94104864e-02] [1.45446185e-37 7.53132940e-01 9.40589514e-01] [6.90618626e-38 2.46867060e-01 4.40589514e-01] [5.00000000e-01 2.53132940e-01 5.59410486e-01] [5.00000000e-01 7.46867060e-01 5.94104864e-02] [5.00000000e-01 2.53132940e-01 9.40589514e-01] [5.00000000e-01 7.46867060e-01 4.40589514e-01] [0.00000000e+00 5.81166838e-01 6.29648841e-01] [0.00000000e+00 4.18833162e-01 1.29648841e-01] [4.85080920e-37 5.81166838e-01 8.70351159e-01] [2.11953287e-37 4.18833162e-01 3.70351159e-01] [5.00000000e-01 8.11668376e-02 6.29648841e-01] [5.00000000e-01 9.18833162e-01 1.29648841e-01] [5.00000000e-01 8.11668376e-02 8.70351159e-01] [5.00000000e-01 9.18833162e-01 3.70351159e-01] [1.16406462e-01 4.25034009e-02 2.50000000e-01] [8.83593538e-01 9.57496599e-01 7.50000000e-01] [8.83593538e-01 4.25034009e-02 2.50000000e-01] [1.16406462e-01 9.57496599e-01 7.50000000e-01] [6.16406462e-01 5.42503401e-01 2.50000000e-01] [3.83593538e-01 4.57496599e-01 7.50000000e-01] [3.83593538e-01 5.42503401e-01 2.50000000e-01] [6.16406462e-01 4.57496599e-01 7.50000000e-01] [4.28618046e-01 3.71105086e-01 2.50000000e-01] [5.71381954e-01 6.28894914e-01 7.50000000e-01] [5.71381954e-01 3.71105086e-01 2.50000000e-01] [4.28618046e-01 6.28894914e-01 7.50000000e-01] [9.28618046e-01 8.71105086e-01 2.50000000e-01] [7.13819538e-02 1.28894914e-01 7.50000000e-01] [7.13819538e-02 8.71105086e-01 2.50000000e-01] [9.28618046e-01 1.28894914e-01 7.50000000e-01] [6.21526159e-01 2.87346372e-01 4.40765169e-01] [3.78473841e-01 7.12653628e-01 9.40765169e-01] [3.78473841e-01 2.87346372e-01 5.92348307e-02] [6.21526159e-01 7.12653628e-01 5.59234831e-01] [1.21526159e-01 7.87346372e-01 4.40765169e-01] [8.78473841e-01 2.12653628e-01 9.40765169e-01] [8.78473841e-01 7.87346372e-01 5.92348307e-02] [1.21526159e-01 2.12653628e-01 5.59234831e-01] [3.78473841e-01 7.12653628e-01 5.59234831e-01] [6.21526159e-01 2.87346372e-01 5.92348307e-02] [6.21526159e-01 7.12653628e-01 9.40765169e-01] [3.78473841e-01 2.87346372e-01 4.40765169e-01] [8.78473841e-01 2.12653628e-01 5.59234831e-01] [1.21526159e-01 7.87346372e-01 5.92348307e-02] [1.21526159e-01 2.12653628e-01 9.40765169e-01] [8.78473841e-01 7.87346372e-01 4.40765169e-01] [6.74835699e-01 1.24831944e-01 3.70864609e-01] [3.25164301e-01 8.75168056e-01 8.70864609e-01] [3.25164301e-01 1.24831944e-01 1.29135391e-01] [6.74835699e-01 8.75168056e-01 6.29135391e-01] [1.74835699e-01 6.24831944e-01 3.70864609e-01] [8.25164301e-01 3.75168056e-01 8.70864609e-01] [8.25164301e-01 6.24831944e-01 1.29135391e-01] [1.74835699e-01 3.75168056e-01 6.29135391e-01] [3.25164301e-01 8.75168056e-01 6.29135391e-01] [6.74835699e-01 1.24831944e-01 1.29135391e-01] [6.74835699e-01 8.75168056e-01 8.70864609e-01] [3.25164301e-01 1.24831944e-01 3.70864609e-01] [8.25164301e-01 3.75168056e-01 6.29135391e-01] [1.74835699e-01 6.24831944e-01 1.29135391e-01] [1.74835699e-01 3.75168056e-01 8.70864609e-01] [8.25164301e-01 6.24831944e-01 3.70864609e-01] [8.06947991e-01 8.02809984e-02 4.42040247e-01] [1.93052009e-01 9.19719002e-01 9.42040247e-01] [1.93052009e-01 8.02809984e-02 5.79597529e-02] [8.06947991e-01 9.19719002e-01 5.57959753e-01] [3.06947991e-01 5.80280998e-01 4.42040247e-01] [6.93052009e-01 4.19719002e-01 9.42040247e-01] [6.93052009e-01 5.80280998e-01 5.79597529e-02] [3.06947991e-01 4.19719002e-01 5.57959753e-01] [1.93052009e-01 9.19719002e-01 5.57959753e-01] [8.06947991e-01 8.02809984e-02 5.79597529e-02] [8.06947991e-01 9.19719002e-01 9.42040247e-01] [1.93052009e-01 8.02809984e-02 4.42040247e-01] [6.93052009e-01 4.19719002e-01 5.57959753e-01] [3.06947991e-01 5.80280998e-01 5.79597529e-02] [3.06947991e-01 4.19719002e-01 9.42040247e-01] [6.93052009e-01 5.80280998e-01 4.42040247e-01]] cellpar = Cell([[16.46997284181856, -4.826260674111957e-37, 0.0], [2.85645247648923e-36, 12.922866871166178, 0.0], [0.0, 0.0, 9.949436943525711]]) forces = [[-1.45408237e-45 -6.57840907e-09 0.00000000e+00] [ 1.45408237e-45 6.57840907e-09 2.29943022e-32] [-1.45408237e-45 -6.57840907e-09 0.00000000e+00] [ 1.45408237e-45 6.57840907e-09 -4.40724126e-32] [ 1.96908424e-09 -1.59286632e-31 2.45272557e-31] [-1.96908424e-09 5.77008470e-47 3.67908836e-31] [ 1.96908424e-09 -7.96433161e-32 4.90545115e-31] [-1.96908424e-09 5.77008470e-47 -2.45272557e-31] [-1.96908424e-09 -7.96433161e-32 -4.90545115e-31] [ 1.96908424e-09 -1.59286632e-31 9.19772090e-32] [-1.96908424e-09 -7.96433161e-32 -2.14613488e-31] [ 1.96908424e-09 -1.59286632e-31 0.00000000e+00] [-1.85195322e-47 -8.37841524e-11 -2.07865653e-09] [ 1.85195322e-47 8.37841524e-11 -2.07865653e-09] [-1.85195322e-47 -8.37841524e-11 2.07865653e-09] [ 1.85195322e-47 8.37841524e-11 2.07865653e-09] [-1.85195322e-47 -8.37841524e-11 -2.07865653e-09] [ 1.85195322e-47 8.37841524e-11 -2.07865653e-09] [-1.85195322e-47 -8.37841524e-11 2.07865653e-09] [ 1.85195322e-47 8.37841524e-11 2.07865653e-09] [-3.29722900e-46 -1.49169824e-09 -1.30269102e-09] [ 3.29722900e-46 1.49169824e-09 -1.30269102e-09] [-3.29722900e-46 -1.49169824e-09 1.30269102e-09] [ 3.29722900e-46 1.49169824e-09 1.30269102e-09] [-3.29722900e-46 -1.49169824e-09 -1.30269102e-09] [ 3.29722900e-46 1.49169824e-09 -1.30269102e-09] [-3.29722900e-46 -1.49169824e-09 1.30269102e-09] [-1.01504044e-31 1.49169824e-09 1.30269102e-09] [-2.72303703e-09 2.72248805e-09 9.81090229e-31] [ 2.72303703e-09 -2.72248805e-09 -1.47163534e-30] [ 2.72303703e-09 2.72248805e-09 0.00000000e+00] [-2.72303703e-09 -2.72248805e-09 1.96218046e-30] [-2.72303703e-09 2.72248805e-09 -9.81090229e-31] [ 2.72303703e-09 -2.72248805e-09 4.90545115e-31] [ 2.72303703e-09 2.72248805e-09 -9.81090229e-31] [-2.72303703e-09 -2.72248805e-09 3.43381580e-30] [ 2.70170594e-09 2.00086815e-10 0.00000000e+00] [-2.70170594e-09 -2.00086815e-10 0.00000000e+00] [-2.70170594e-09 2.00086815e-10 0.00000000e+00] [ 2.70170594e-09 -2.00086815e-10 0.00000000e+00] [ 2.70170594e-09 2.00086815e-10 0.00000000e+00] [-2.70170594e-09 -2.00086815e-10 0.00000000e+00] [-2.70170594e-09 2.00086815e-10 0.00000000e+00] [ 2.70170594e-09 -2.00086815e-10 0.00000000e+00] [-4.10264953e-10 -2.35140870e-09 1.00874460e-10] [ 4.10264953e-10 2.35140870e-09 1.00874460e-10] [ 4.10264953e-10 -2.35140870e-09 -1.00874460e-10] [-4.10264953e-10 2.35140870e-09 -1.00874460e-10] [-4.10264953e-10 -2.35140870e-09 1.00874460e-10] [ 4.10264953e-10 2.35140870e-09 1.00874460e-10] [ 4.10264953e-10 -2.35140870e-09 -1.00874460e-10] [-4.10264953e-10 2.35140870e-09 -1.00874460e-10] [ 4.10264953e-10 2.35140870e-09 -1.00874460e-10] [-4.10264953e-10 -2.35140870e-09 -1.00874460e-10] [-4.10264953e-10 2.35140870e-09 1.00874460e-10] [ 4.10264953e-10 -2.35140870e-09 1.00874460e-10] [ 4.10264953e-10 2.35140870e-09 -1.00874460e-10] [-4.10264953e-10 -2.35140870e-09 -1.00874460e-10] [-4.10264953e-10 2.35140870e-09 1.00874460e-10] [ 4.10264953e-10 -2.35140870e-09 1.00874460e-10] [-1.80701834e-10 1.31519592e-09 3.79027888e-10] [ 1.80701834e-10 -1.31519592e-09 3.79027888e-10] [ 1.80701834e-10 1.31519592e-09 -3.79027888e-10] [-1.80701834e-10 -1.31519592e-09 -3.79027888e-10] [-1.80701834e-10 1.31519592e-09 3.79027888e-10] [ 1.80701834e-10 -1.31519592e-09 3.79027888e-10] [ 1.80701834e-10 1.31519592e-09 -3.79027888e-10] [-1.80701834e-10 -1.31519592e-09 -3.79027888e-10] [ 1.80701834e-10 -1.31519592e-09 -3.79027888e-10] [-1.80701834e-10 1.31519592e-09 -3.79027888e-10] [-1.80701834e-10 -1.31519592e-09 3.79027888e-10] [ 1.80701834e-10 1.31519592e-09 3.79027888e-10] [ 1.80701834e-10 -1.31519592e-09 -3.79027888e-10] [-1.80701834e-10 1.31519592e-09 -3.79027888e-10] [-1.80701834e-10 -1.31519592e-09 3.79027888e-10] [ 1.80701834e-10 1.31519592e-09 3.79027888e-10] [-7.52613916e-10 -1.84192089e-09 2.58355631e-10] [ 7.52613916e-10 1.84192089e-09 2.58355631e-10] [ 7.52613916e-10 -1.84192089e-09 -2.58355631e-10] [-7.52613916e-10 1.84192089e-09 -2.58355631e-10] [-7.52613916e-10 -1.84192089e-09 2.58355631e-10] [ 7.52613916e-10 1.84192089e-09 2.58355631e-10] [ 7.52613916e-10 -1.84192089e-09 -2.58355631e-10] [-7.52613916e-10 1.84192089e-09 -2.58355631e-10] [ 7.52613916e-10 1.84192089e-09 -2.58355631e-10] [-7.52613916e-10 -1.84192089e-09 -2.58355631e-10] [-7.52613916e-10 1.84192089e-09 2.58355631e-10] [ 7.52613916e-10 -1.84192089e-09 2.58355631e-10] [ 7.52613916e-10 1.84192089e-09 -2.58355631e-10] [-7.52613916e-10 -1.84192089e-09 -2.58355631e-10] [-7.52613916e-10 1.84192089e-09 2.58355631e-10] [ 7.52613916e-10 -1.84192089e-09 2.58355631e-10]] stress = [ 2.27429805e-11 -1.07284484e-11 -1.50516696e-11 0.00000000e+00 0.00000000e+00 -6.48702349e-48] energy per atom = -4.532827216241451 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0