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 15:58:41 -416.530880 0.294563 BFGS: 1 15:58:42 -416.579329 0.294694 BFGS: 2 15:58:42 -416.639827 0.319811 BFGS: 3 15:58:42 -416.648210 0.319697 BFGS: 4 15:58:42 -416.682399 0.309378 BFGS: 5 15:58:42 -416.692049 0.303183 BFGS: 6 15:58:42 -416.715906 0.287804 BFGS: 7 15:58:42 -416.736255 0.273980 BFGS: 8 15:58:42 -416.755006 0.261055 BFGS: 9 15:58:42 -416.772958 0.248286 BFGS: 10 15:58:42 -416.790532 0.235198 BFGS: 11 15:58:42 -416.807893 0.221587 BFGS: 12 15:58:42 -416.825014 0.207405 BFGS: 13 15:58:42 -416.841746 0.192681 BFGS: 14 15:58:42 -416.857875 0.177468 BFGS: 15 15:58:42 -416.873161 0.161821 BFGS: 16 15:58:43 -416.887359 0.145797 BFGS: 17 15:58:43 -416.900236 0.129444 BFGS: 18 15:58:43 -416.911581 0.112809 BFGS: 19 15:58:43 -416.921229 0.095944 BFGS: 20 15:58:43 -416.929119 0.078930 BFGS: 21 15:58:43 -416.934981 0.074622 BFGS: 22 15:58:43 -416.939291 0.067113 BFGS: 23 15:58:43 -416.944707 0.064891 BFGS: 24 15:58:43 -416.947898 0.070207 BFGS: 25 15:58:43 -416.951013 0.073646 BFGS: 26 15:58:43 -416.954301 0.071532 BFGS: 27 15:58:43 -416.957556 0.067092 BFGS: 28 15:58:43 -416.960011 0.075720 BFGS: 29 15:58:43 -416.961965 0.080151 BFGS: 30 15:58:43 -416.963830 0.080184 BFGS: 31 15:58:43 -416.965468 0.076606 BFGS: 32 15:58:44 -416.966504 0.072888 BFGS: 33 15:58:44 -416.967095 0.071797 BFGS: 34 15:58:44 -416.967602 0.072990 BFGS: 35 15:58:44 -416.968283 0.076165 BFGS: 36 15:58:44 -416.969342 0.080891 BFGS: 37 15:58:44 -416.971117 0.085985 BFGS: 38 15:58:44 -416.973590 0.088010 BFGS: 39 15:58:44 -416.976677 0.085580 BFGS: 40 15:58:44 -416.979802 0.079467 BFGS: 41 15:58:44 -416.982641 0.071486 BFGS: 42 15:58:44 -416.985235 0.071298 BFGS: 43 15:58:44 -416.987645 0.076257 BFGS: 44 15:58:45 -416.989969 0.078138 BFGS: 45 15:58:45 -416.992307 0.077162 BFGS: 46 15:58:45 -416.994734 0.073627 BFGS: 47 15:58:45 -416.997285 0.067849 BFGS: 48 15:58:45 -416.999961 0.060120 BFGS: 49 15:58:45 -417.002739 0.051159 BFGS: 50 15:58:45 -417.005570 0.047644 BFGS: 51 15:58:45 -417.008387 0.051399 BFGS: 52 15:58:45 -417.011085 0.053485 BFGS: 53 15:58:46 -417.013424 0.052519 BFGS: 54 15:58:46 -417.015364 0.047439 BFGS: 55 15:58:46 -417.016839 0.035279 BFGS: 56 15:58:46 -417.017519 0.024055 BFGS: 57 15:58:47 -417.018191 0.015213 BFGS: 58 15:58:47 -417.018501 0.013232 BFGS: 59 15:58:47 -417.018712 0.010765 BFGS: 60 15:58:48 -417.018913 0.009065 BFGS: 61 15:58:48 -417.019098 0.009243 BFGS: 62 15:58:48 -417.019216 0.008457 BFGS: 63 15:58:48 -417.019281 0.008512 BFGS: 64 15:58:48 -417.019321 0.009422 BFGS: 65 15:58:48 -417.019350 0.010048 BFGS: 66 15:58:49 -417.019377 0.010275 BFGS: 67 15:58:49 -417.019412 0.010124 BFGS: 68 15:58:49 -417.019462 0.009494 BFGS: 69 15:58:49 -417.019510 0.008578 BFGS: 70 15:58:49 -417.019535 0.008025 BFGS: 71 15:58:49 -417.019543 0.007980 BFGS: 72 15:58:49 -417.019549 0.008093 BFGS: 73 15:58:50 -417.019558 0.008297 BFGS: 74 15:58:50 -417.019571 0.008505 BFGS: 75 15:58:50 -417.019590 0.008597 BFGS: 76 15:58:50 -417.019622 0.008413 BFGS: 77 15:58:50 -417.019679 0.007684 BFGS: 78 15:58:50 -417.019780 0.007703 BFGS: 79 15:58:50 -417.019922 0.007302 BFGS: 80 15:58:50 -417.020043 0.006307 BFGS: 81 15:58:50 -417.020092 0.004223 BFGS: 82 15:58:50 -417.020101 0.001956 BFGS: 83 15:58:50 -417.020103 0.000673 BFGS: 84 15:58:50 -417.020104 0.000241 BFGS: 85 15:58:51 -417.020104 0.000123 BFGS: 86 15:58:51 -417.020104 0.000059 BFGS: 87 15:58:51 -417.020104 0.000025 BFGS: 88 15:58:51 -417.020104 0.000008 BFGS: 89 15:58:51 -417.020104 0.000003 BFGS: 90 15:58:51 -417.020104 0.000001 BFGS: 91 15:58:51 -417.020104 0.000000 BFGS: 92 15:58:52 -417.020104 0.000000 BFGS: 93 15:58:52 -417.020104 0.000000 BFGS: 94 15:58:52 -417.020104 0.000000 BFGS: 95 15:58:52 -417.020104 0.000000 BFGS: 96 15:58:52 -417.020104 0.000000 Minimization converged after 96 steps. Maximum force component: 6.578415263913675e-09 eV/Angstrom Maximum stress component: 2.2743096928189884e-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 = [[1.40122543e-35 1.44068542e-01 2.50000000e-01] [5.16643667e-36 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 8.99756659e-37] [6.01992680e-01 1.38122874e-16 5.00000000e-01] [8.98007320e-01 5.00000000e-01 1.22300231e-36] [1.01992680e-01 5.00000000e-01 5.00000000e-01] [6.01992680e-01 1.38122874e-16 0.00000000e+00] [3.98007320e-01 1.38122874e-16 5.00000000e-01] [1.01992680e-01 5.00000000e-01 1.02855756e-37] [8.98007320e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.53132940e-01 5.59410486e-01] [0.00000000e+00 2.46867060e-01 5.94104864e-02] [1.41872945e-36 7.53132940e-01 9.40589514e-01] [1.32789077e-37 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] [2.54715591e-37 5.81166838e-01 8.70351159e-01] [1.23423359e-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, -6.6523229152359045e-37, 0.0], [7.933932671283263e-37, 12.922866871166178, 0.0], [0.0, 0.0, 9.949436943525713]]) forces = [[-8.12032355e-31 -6.57841526e-09 -2.45272557e-31] [ 4.03878677e-46 6.57841526e-09 1.22636279e-31] [-8.12032355e-31 -6.57841526e-09 -4.90545115e-31] [ 4.03878677e-46 6.57841526e-09 4.90545115e-31] [ 1.96907524e-09 -7.95321551e-47 0.00000000e+00] [-1.96907524e-09 7.95321551e-47 0.00000000e+00] [ 1.96907524e-09 -7.95321551e-47 0.00000000e+00] [-1.96907524e-09 7.95321551e-47 0.00000000e+00] [-1.96907524e-09 7.95321551e-47 0.00000000e+00] [ 1.96907524e-09 -7.95321551e-47 0.00000000e+00] [-1.96907524e-09 7.95321551e-47 0.00000000e+00] [ 1.96907524e-09 -7.95321551e-47 0.00000000e+00] [-5.14390473e-48 -8.37844217e-11 -2.07866226e-09] [ 5.14390473e-48 8.37844217e-11 -2.07866226e-09] [-5.14390473e-48 -8.37844217e-11 2.07866226e-09] [ 5.14390473e-48 8.37844217e-11 2.07866226e-09] [ 5.07520222e-32 -8.37844217e-11 -2.07866226e-09] [-5.07520222e-32 8.37844217e-11 -2.07866226e-09] [-5.14390473e-48 -8.37844217e-11 2.07866226e-09] [ 5.14390473e-48 8.37844217e-11 2.07866226e-09] [-9.15818699e-47 -1.49169442e-09 -1.30270623e-09] [ 9.15818699e-47 1.49169442e-09 -1.30270623e-09] [-9.15818699e-47 -1.49169442e-09 1.30270623e-09] [ 9.15818699e-47 1.49169442e-09 1.30270623e-09] [-9.15818699e-47 -1.49169442e-09 -1.30270623e-09] [ 9.15818699e-47 1.49169442e-09 -1.30270623e-09] [-9.15818699e-47 -1.49169442e-09 1.30270623e-09] [ 9.15818699e-47 1.49169442e-09 1.30270623e-09] [-2.72303212e-09 2.72249169e-09 0.00000000e+00] [ 2.72303212e-09 -2.72249169e-09 -6.13181393e-32] [ 2.72303212e-09 2.72249169e-09 0.00000000e+00] [-2.72303212e-09 -2.72249169e-09 0.00000000e+00] [-2.72303212e-09 2.72249169e-09 0.00000000e+00] [ 2.72303212e-09 -2.72249169e-09 -9.19772090e-32] [ 2.72303212e-09 2.72249169e-09 1.22636279e-31] [-2.72303212e-09 -2.72249169e-09 0.00000000e+00] [ 2.70169623e-09 2.00079051e-10 0.00000000e+00] [-2.70169623e-09 -2.00079051e-10 5.13539417e-31] [-2.70169623e-09 2.00079051e-10 -4.90545115e-31] [ 2.70169623e-09 -2.00079051e-10 -1.22636279e-31] [ 2.70169623e-09 2.00079051e-10 0.00000000e+00] [-2.70169623e-09 -2.00079051e-10 -4.29226975e-31] [-2.70169623e-09 2.00079051e-10 4.90545115e-31] [ 2.70169623e-09 -2.00079051e-10 2.45272557e-31] [-4.10272670e-10 -2.35141110e-09 1.00868801e-10] [ 4.10272670e-10 2.35141110e-09 1.00868801e-10] [ 4.10272670e-10 -2.35141110e-09 -1.00868801e-10] [-4.10272670e-10 2.35141110e-09 -1.00868801e-10] [-4.10272670e-10 -2.35141110e-09 1.00868801e-10] [ 4.10272670e-10 2.35141110e-09 1.00868801e-10] [ 4.10272670e-10 -2.35141110e-09 -1.00868801e-10] [-4.10272670e-10 2.35141110e-09 -1.00868801e-10] [ 4.10272670e-10 2.35141110e-09 -1.00868801e-10] [-4.10272670e-10 -2.35141110e-09 -1.00868801e-10] [-4.10272670e-10 2.35141110e-09 1.00868801e-10] [ 4.10272670e-10 -2.35141110e-09 1.00868801e-10] [ 4.10272670e-10 2.35141110e-09 -1.00868801e-10] [-4.10272670e-10 -2.35141110e-09 -1.00868801e-10] [-4.10272670e-10 2.35141110e-09 1.00868801e-10] [ 4.10272670e-10 -2.35141110e-09 1.00868801e-10] [-1.80710429e-10 1.31519212e-09 3.79037567e-10] [ 1.80710429e-10 -1.31519212e-09 3.79037567e-10] [ 1.80710429e-10 1.31519212e-09 -3.79037567e-10] [-1.80710429e-10 -1.31519212e-09 -3.79037567e-10] [-1.80710429e-10 1.31519212e-09 3.79037567e-10] [ 1.80710429e-10 -1.31519212e-09 3.79037567e-10] [ 1.80710429e-10 1.31519212e-09 -3.79037567e-10] [-1.80710429e-10 -1.31519212e-09 -3.79037567e-10] [ 1.80710429e-10 -1.31519212e-09 -3.79037567e-10] [-1.80710429e-10 1.31519212e-09 -3.79037567e-10] [-1.80710429e-10 -1.31519212e-09 3.79037567e-10] [ 1.80710429e-10 1.31519212e-09 3.79037567e-10] [ 1.80710429e-10 -1.31519212e-09 -3.79037567e-10] [-1.80710429e-10 1.31519212e-09 -3.79037567e-10] [-1.80710429e-10 -1.31519212e-09 3.79037567e-10] [ 1.80710429e-10 1.31519212e-09 3.79037567e-10] [-7.52608130e-10 -1.84191673e-09 2.58349164e-10] [ 7.52608130e-10 1.84191673e-09 2.58349164e-10] [ 7.52608130e-10 -1.84191673e-09 -2.58349164e-10] [-7.52608130e-10 1.84191673e-09 -2.58349164e-10] [-7.52608130e-10 -1.84191673e-09 2.58349164e-10] [ 7.52608130e-10 1.84191673e-09 2.58349164e-10] [ 7.52608130e-10 -1.84191673e-09 -2.58349164e-10] [-7.52608130e-10 1.84191673e-09 -2.58349164e-10] [ 7.52608130e-10 1.84191673e-09 -2.58349164e-10] [-7.52608130e-10 -1.84191673e-09 -2.58349164e-10] [-7.52608130e-10 1.84191673e-09 2.58349164e-10] [ 7.52608130e-10 -1.84191673e-09 2.58349164e-10] [ 7.52608130e-10 1.84191673e-09 -2.58349164e-10] [-7.52608130e-10 -1.84191673e-09 -2.58349164e-10] [-7.52608130e-10 1.84191673e-09 2.58349164e-10] [ 7.52608130e-10 -1.84191673e-09 2.58349164e-10]] stress = [ 2.27430969e-11 -1.07283264e-11 -1.50514743e-11 0.00000000e+00 0.00000000e+00 2.31648076e-34] energy per atom = -4.5328272162414525 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0