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 16:49:07 -416.530880 0.2946 BFGS: 1 16:49:07 -416.579329 0.2947 BFGS: 2 16:49:07 -416.639827 0.3198 BFGS: 3 16:49:08 -416.648210 0.3197 BFGS: 4 16:49:08 -416.682399 0.3094 BFGS: 5 16:49:08 -416.692049 0.3032 BFGS: 6 16:49:08 -416.715906 0.2878 BFGS: 7 16:49:09 -416.736255 0.2740 BFGS: 8 16:49:09 -416.755006 0.2611 BFGS: 9 16:49:09 -416.772958 0.2483 BFGS: 10 16:49:09 -416.790532 0.2352 BFGS: 11 16:49:10 -416.807893 0.2216 BFGS: 12 16:49:10 -416.825014 0.2074 BFGS: 13 16:49:11 -416.841746 0.1927 BFGS: 14 16:49:11 -416.857875 0.1775 BFGS: 15 16:49:11 -416.873161 0.1618 BFGS: 16 16:49:11 -416.887359 0.1458 BFGS: 17 16:49:12 -416.900236 0.1294 BFGS: 18 16:49:12 -416.911581 0.1128 BFGS: 19 16:49:12 -416.921229 0.0959 BFGS: 20 16:49:12 -416.929119 0.0789 BFGS: 21 16:49:12 -416.934981 0.0746 BFGS: 22 16:49:13 -416.939291 0.0671 BFGS: 23 16:49:13 -416.944707 0.0649 BFGS: 24 16:49:13 -416.947898 0.0702 BFGS: 25 16:49:14 -416.951013 0.0736 BFGS: 26 16:49:14 -416.954301 0.0715 BFGS: 27 16:49:14 -416.957556 0.0671 BFGS: 28 16:49:14 -416.960011 0.0757 BFGS: 29 16:49:15 -416.961965 0.0802 BFGS: 30 16:49:15 -416.963830 0.0802 BFGS: 31 16:49:15 -416.965468 0.0766 BFGS: 32 16:49:15 -416.966504 0.0729 BFGS: 33 16:49:16 -416.967095 0.0718 BFGS: 34 16:49:16 -416.967602 0.0730 BFGS: 35 16:49:16 -416.968283 0.0762 BFGS: 36 16:49:16 -416.969342 0.0809 BFGS: 37 16:49:17 -416.971117 0.0860 BFGS: 38 16:49:17 -416.973590 0.0880 BFGS: 39 16:49:17 -416.976677 0.0856 BFGS: 40 16:49:17 -416.979802 0.0795 BFGS: 41 16:49:18 -416.982641 0.0715 BFGS: 42 16:49:18 -416.985235 0.0713 BFGS: 43 16:49:18 -416.987645 0.0763 BFGS: 44 16:49:19 -416.989969 0.0781 BFGS: 45 16:49:19 -416.992307 0.0772 BFGS: 46 16:49:19 -416.994734 0.0736 BFGS: 47 16:49:19 -416.997285 0.0678 BFGS: 48 16:49:20 -416.999961 0.0601 BFGS: 49 16:49:20 -417.002739 0.0512 BFGS: 50 16:49:20 -417.005570 0.0476 BFGS: 51 16:49:20 -417.008387 0.0514 BFGS: 52 16:49:20 -417.011085 0.0535 BFGS: 53 16:49:21 -417.013424 0.0525 BFGS: 54 16:49:21 -417.015364 0.0474 BFGS: 55 16:49:21 -417.016839 0.0353 BFGS: 56 16:49:21 -417.017519 0.0241 BFGS: 57 16:49:21 -417.018191 0.0152 BFGS: 58 16:49:22 -417.018501 0.0132 BFGS: 59 16:49:22 -417.018712 0.0108 BFGS: 60 16:49:22 -417.018913 0.0091 BFGS: 61 16:49:22 -417.019098 0.0092 BFGS: 62 16:49:22 -417.019216 0.0085 BFGS: 63 16:49:22 -417.019281 0.0085 BFGS: 64 16:49:22 -417.019321 0.0094 BFGS: 65 16:49:23 -417.019350 0.0100 BFGS: 66 16:49:23 -417.019377 0.0103 BFGS: 67 16:49:23 -417.019412 0.0101 BFGS: 68 16:49:23 -417.019462 0.0095 BFGS: 69 16:49:23 -417.019510 0.0086 BFGS: 70 16:49:23 -417.019535 0.0080 BFGS: 71 16:49:24 -417.019543 0.0080 BFGS: 72 16:49:24 -417.019549 0.0081 BFGS: 73 16:49:24 -417.019558 0.0083 BFGS: 74 16:49:24 -417.019571 0.0085 BFGS: 75 16:49:24 -417.019590 0.0086 BFGS: 76 16:49:24 -417.019622 0.0084 BFGS: 77 16:49:25 -417.019679 0.0077 BFGS: 78 16:49:25 -417.019780 0.0077 BFGS: 79 16:49:25 -417.019922 0.0073 BFGS: 80 16:49:25 -417.020043 0.0063 BFGS: 81 16:49:25 -417.020092 0.0042 BFGS: 82 16:49:25 -417.020101 0.0020 BFGS: 83 16:49:26 -417.020103 0.0007 BFGS: 84 16:49:26 -417.020104 0.0002 BFGS: 85 16:49:26 -417.020104 0.0001 BFGS: 86 16:49:26 -417.020104 0.0001 BFGS: 87 16:49:27 -417.020104 0.0000 BFGS: 88 16:49:27 -417.020104 0.0000 BFGS: 89 16:49:27 -417.020104 0.0000 BFGS: 90 16:49:28 -417.020104 0.0000 BFGS: 91 16:49:28 -417.020104 0.0000 BFGS: 92 16:49:28 -417.020104 0.0000 BFGS: 93 16:49:28 -417.020104 0.0000 BFGS: 94 16:49:28 -417.020104 0.0000 BFGS: 95 16:49:28 -417.020104 0.0000 BFGS: 96 16:49:29 -417.020104 0.0000 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