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_WR_WangRockett_1991_Si__MO_081872846741_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 09:43:35 -417.227870 1.784562 BFGS: 1 09:43:35 -417.533692 0.462117 BFGS: 2 09:43:35 -417.568418 0.285566 BFGS: 3 09:43:35 -417.584283 0.289340 BFGS: 4 09:43:35 -417.615733 0.284285 BFGS: 5 09:43:35 -417.632293 0.272646 BFGS: 6 09:43:35 -417.649368 0.255857 BFGS: 7 09:43:35 -417.665107 0.239984 BFGS: 8 09:43:35 -417.682338 0.228691 BFGS: 9 09:43:35 -417.699168 0.208663 BFGS: 10 09:43:35 -417.716916 0.196961 BFGS: 11 09:43:35 -417.735672 0.183674 BFGS: 12 09:43:36 -417.754647 0.191613 BFGS: 13 09:43:36 -417.773866 0.232204 BFGS: 14 09:43:36 -417.792769 0.229237 BFGS: 15 09:43:36 -417.810647 0.196950 BFGS: 16 09:43:36 -417.826810 0.146526 BFGS: 17 09:43:36 -417.840648 0.103882 BFGS: 18 09:43:36 -417.851682 0.083919 BFGS: 19 09:43:37 -417.859671 0.077345 BFGS: 20 09:43:37 -417.863872 0.069697 BFGS: 21 09:43:37 -417.868072 0.059284 BFGS: 22 09:43:37 -417.871385 0.050927 BFGS: 23 09:43:37 -417.873754 0.043731 BFGS: 24 09:43:37 -417.875652 0.043035 BFGS: 25 09:43:38 -417.877125 0.036039 BFGS: 26 09:43:38 -417.878100 0.024170 BFGS: 27 09:43:39 -417.878752 0.023284 BFGS: 28 09:43:40 -417.879314 0.021797 BFGS: 29 09:43:40 -417.879860 0.021768 BFGS: 30 09:43:40 -417.880336 0.023688 BFGS: 31 09:43:40 -417.880679 0.020806 BFGS: 32 09:43:41 -417.880884 0.018702 BFGS: 33 09:43:42 -417.880993 0.016627 BFGS: 34 09:43:42 -417.881057 0.015402 BFGS: 35 09:43:43 -417.881102 0.015732 BFGS: 36 09:43:43 -417.881142 0.015834 BFGS: 37 09:43:44 -417.881187 0.016183 BFGS: 38 09:43:45 -417.881257 0.017064 BFGS: 39 09:43:45 -417.881371 0.017729 BFGS: 40 09:43:45 -417.881532 0.017419 BFGS: 41 09:43:47 -417.881695 0.015657 BFGS: 42 09:43:47 -417.881813 0.013299 BFGS: 43 09:43:48 -417.881902 0.012204 BFGS: 44 09:43:48 -417.882001 0.013000 BFGS: 45 09:43:49 -417.882130 0.013175 BFGS: 46 09:43:50 -417.882277 0.012201 BFGS: 47 09:43:51 -417.882433 0.012587 BFGS: 48 09:43:51 -417.882617 0.013013 BFGS: 49 09:43:52 -417.882860 0.013448 BFGS: 50 09:43:52 -417.883144 0.014917 BFGS: 51 09:43:53 -417.883381 0.013697 BFGS: 52 09:43:53 -417.883526 0.010925 BFGS: 53 09:43:54 -417.883623 0.012191 BFGS: 54 09:43:54 -417.883721 0.011872 BFGS: 55 09:43:55 -417.883816 0.009299 BFGS: 56 09:43:56 -417.883878 0.005189 BFGS: 57 09:43:57 -417.883903 0.003171 BFGS: 58 09:43:57 -417.883911 0.002365 BFGS: 59 09:43:58 -417.883915 0.001375 BFGS: 60 09:43:59 -417.883916 0.000813 BFGS: 61 09:44:00 -417.883917 0.000589 BFGS: 62 09:44:01 -417.883917 0.000244 BFGS: 63 09:44:01 -417.883917 0.000105 BFGS: 64 09:44:02 -417.883917 0.000093 BFGS: 65 09:44:02 -417.883917 0.000098 BFGS: 66 09:44:03 -417.883917 0.000103 BFGS: 67 09:44:03 -417.883917 0.000108 BFGS: 68 09:44:04 -417.883917 0.000114 BFGS: 69 09:44:04 -417.883917 0.000122 BFGS: 70 09:44:05 -417.883917 0.000127 BFGS: 71 09:44:06 -417.883917 0.000136 BFGS: 72 09:44:06 -417.883917 0.000134 BFGS: 73 09:44:07 -417.883917 0.000088 BFGS: 74 09:44:07 -417.883917 0.000032 BFGS: 75 09:44:08 -417.883917 0.000014 BFGS: 76 09:44:09 -417.883917 0.000007 BFGS: 77 09:44:10 -417.883917 0.000003 BFGS: 78 09:44:11 -417.883917 0.000001 BFGS: 79 09:44:11 -417.883917 0.000000 BFGS: 80 09:44:12 -417.883917 0.000000 BFGS: 81 09:44:13 -417.883917 0.000000 BFGS: 82 09:44:13 -417.883917 0.000000 BFGS: 83 09:44:14 -417.883917 0.000000 BFGS: 84 09:44:15 -417.883917 0.000000 Minimization converged after 84 steps. Maximum force component: 4.69861465522952e-09 eV/Angstrom Maximum stress component: 4.813284854744382e-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 1.42950923e-01 2.50000000e-01] [0.00000000e+00 8.57049077e-01 7.50000000e-01] [5.00000000e-01 6.42950923e-01 2.50000000e-01] [5.00000000e-01 3.57049077e-01 7.50000000e-01] [3.97261122e-01 1.38122874e-16 0.00000000e+00] [6.02738878e-01 1.38122874e-16 5.00000000e-01] [8.97261122e-01 5.00000000e-01 0.00000000e+00] [1.02738878e-01 5.00000000e-01 5.00000000e-01] [6.02738878e-01 1.38122874e-16 0.00000000e+00] [3.97261122e-01 1.38122874e-16 5.00000000e-01] [1.02738878e-01 5.00000000e-01 7.29173839e-37] [8.97261122e-01 5.00000000e-01 5.00000000e-01] [6.07555751e-37 7.54597746e-01 5.59052234e-01] [2.24076951e-37 2.45402254e-01 5.90522342e-02] [0.00000000e+00 7.54597746e-01 9.40947766e-01] [0.00000000e+00 2.45402254e-01 4.40947766e-01] [5.00000000e-01 2.54597746e-01 5.59052234e-01] [5.00000000e-01 7.45402254e-01 5.90522342e-02] [5.00000000e-01 2.54597746e-01 9.40947766e-01] [5.00000000e-01 7.45402254e-01 4.40947766e-01] [6.81253087e-37 5.82644603e-01 6.32975520e-01] [2.00639928e-36 4.17355397e-01 1.32975520e-01] [0.00000000e+00 5.82644603e-01 8.67024480e-01] [0.00000000e+00 4.17355397e-01 3.67024480e-01] [5.00000000e-01 8.26446033e-02 6.32975520e-01] [5.00000000e-01 9.17355397e-01 1.32975520e-01] [5.00000000e-01 8.26446033e-02 8.67024480e-01] [5.00000000e-01 9.17355397e-01 3.67024480e-01] [1.17128756e-01 4.45503017e-02 2.50000000e-01] [8.82871244e-01 9.55449698e-01 7.50000000e-01] [8.82871244e-01 4.45503017e-02 2.50000000e-01] [1.17128756e-01 9.55449698e-01 7.50000000e-01] [6.17128756e-01 5.44550302e-01 2.50000000e-01] [3.82871244e-01 4.55449698e-01 7.50000000e-01] [3.82871244e-01 5.44550302e-01 2.50000000e-01] [6.17128756e-01 4.55449698e-01 7.50000000e-01] [4.29294919e-01 3.72688253e-01 2.50000000e-01] [5.70705081e-01 6.27311747e-01 7.50000000e-01] [5.70705081e-01 3.72688253e-01 2.50000000e-01] [4.29294919e-01 6.27311747e-01 7.50000000e-01] [9.29294919e-01 8.72688253e-01 2.50000000e-01] [7.07050815e-02 1.27311747e-01 7.50000000e-01] [7.07050815e-02 8.72688253e-01 2.50000000e-01] [9.29294919e-01 1.27311747e-01 7.50000000e-01] [6.19680369e-01 2.88023781e-01 4.40098154e-01] [3.80319631e-01 7.11976219e-01 9.40098154e-01] [3.80319631e-01 2.88023781e-01 5.99018460e-02] [6.19680369e-01 7.11976219e-01 5.59901846e-01] [1.19680369e-01 7.88023781e-01 4.40098154e-01] [8.80319631e-01 2.11976219e-01 9.40098154e-01] [8.80319631e-01 7.88023781e-01 5.99018460e-02] [1.19680369e-01 2.11976219e-01 5.59901846e-01] [3.80319631e-01 7.11976219e-01 5.59901846e-01] [6.19680369e-01 2.88023781e-01 5.99018460e-02] [6.19680369e-01 7.11976219e-01 9.40098154e-01] [3.80319631e-01 2.88023781e-01 4.40098154e-01] [8.80319631e-01 2.11976219e-01 5.59901846e-01] [1.19680369e-01 7.88023781e-01 5.99018460e-02] [1.19680369e-01 2.11976219e-01 9.40098154e-01] [8.80319631e-01 7.88023781e-01 4.40098154e-01] [6.76034731e-01 1.25624345e-01 3.71913124e-01] [3.23965269e-01 8.74375655e-01 8.71913124e-01] [3.23965269e-01 1.25624345e-01 1.28086876e-01] [6.76034731e-01 8.74375655e-01 6.28086876e-01] [1.76034731e-01 6.25624345e-01 3.71913124e-01] [8.23965269e-01 3.74375655e-01 8.71913124e-01] [8.23965269e-01 6.25624345e-01 1.28086876e-01] [1.76034731e-01 3.74375655e-01 6.28086876e-01] [3.23965269e-01 8.74375655e-01 6.28086876e-01] [6.76034731e-01 1.25624345e-01 1.28086876e-01] [6.76034731e-01 8.74375655e-01 8.71913124e-01] [3.23965269e-01 1.25624345e-01 3.71913124e-01] [8.23965269e-01 3.74375655e-01 6.28086876e-01] [1.76034731e-01 6.25624345e-01 1.28086876e-01] [1.76034731e-01 3.74375655e-01 8.71913124e-01] [8.23965269e-01 6.25624345e-01 3.71913124e-01] [8.06924217e-01 8.17301701e-02 4.42100535e-01] [1.93075783e-01 9.18269830e-01 9.42100535e-01] [1.93075783e-01 8.17301701e-02 5.78994647e-02] [8.06924217e-01 9.18269830e-01 5.57899465e-01] [3.06924217e-01 5.81730170e-01 4.42100535e-01] [6.93075783e-01 4.18269830e-01 9.42100535e-01] [6.93075783e-01 5.81730170e-01 5.78994647e-02] [3.06924217e-01 4.18269830e-01 5.57899465e-01] [1.93075783e-01 9.18269830e-01 5.57899465e-01] [8.06924217e-01 8.17301701e-02 5.78994647e-02] [8.06924217e-01 9.18269830e-01 9.42100535e-01] [1.93075783e-01 8.17301701e-02 4.42100535e-01] [6.93075783e-01 4.18269830e-01 5.57899465e-01] [3.06924217e-01 5.81730170e-01 5.78994647e-02] [3.06924217e-01 4.18269830e-01 9.42100535e-01] [6.93075783e-01 5.81730170e-01 4.42100535e-01]] cellpar = Cell([[16.642445626111236, 2.7933361494246907e-37, 0.0], [4.673158368558018e-37, 12.794989030837819, 0.0], [0.0, 0.0, 9.95913166094633]]) forces = [[-1.35496696e-46 -3.70986515e-09 -9.82046202e-31] [ 1.35496696e-46 3.70986515e-09 4.91023101e-31] [-1.35496696e-46 -3.70986515e-09 -9.82046202e-31] [ 1.35496696e-46 3.70986515e-09 1.22755775e-30] [-2.76230692e-09 -4.63636892e-47 3.06889438e-32] [ 2.76230692e-09 4.63636892e-47 0.00000000e+00] [-2.76230692e-09 -4.63636892e-47 -3.83611798e-33] [ 2.76230692e-09 4.63636892e-47 0.00000000e+00] [ 2.76230692e-09 4.63636892e-47 -3.06889438e-32] [-2.76230692e-09 -4.63636892e-47 0.00000000e+00] [ 2.76230692e-09 4.63636892e-47 0.00000000e+00] [-2.76230692e-09 -4.63636892e-47 0.00000000e+00] [ 1.04872406e-46 2.87137986e-09 -1.18545524e-09] [-1.04872406e-46 -2.87137986e-09 -1.18545524e-09] [ 1.04872406e-46 2.87137986e-09 1.18545524e-09] [-1.04872406e-46 -2.87137986e-09 1.18545524e-09] [ 1.04872406e-46 2.87137986e-09 -1.18545524e-09] [-1.04872406e-46 -2.87137986e-09 -1.18545524e-09] [ 1.04872406e-46 2.87137986e-09 1.18545524e-09] [-1.04872406e-46 -2.87137986e-09 1.18545524e-09] [-1.08392574e-46 -2.96776116e-09 1.97519555e-09] [ 1.08392574e-46 2.96776116e-09 1.97519555e-09] [-1.08392574e-46 -2.96776116e-09 -1.97519555e-09] [ 1.08392574e-46 2.96776116e-09 -1.97519555e-09] [-1.08392574e-46 -2.96776116e-09 1.97519555e-09] [ 1.08392574e-46 2.96776116e-09 1.97519555e-09] [-1.08392574e-46 -2.96776116e-09 -1.97519555e-09] [ 1.08392574e-46 2.96776116e-09 -1.97519555e-09] [-4.69861466e-09 5.55247147e-11 1.41936365e-31] [ 4.69861466e-09 -5.55247147e-11 0.00000000e+00] [ 4.69861466e-09 5.55247147e-11 -1.53444719e-32] [-4.69861466e-09 -5.55247147e-11 1.22755775e-31] [-4.69861466e-09 5.55247147e-11 9.78210084e-32] [ 4.69861466e-09 -5.55247147e-11 0.00000000e+00] [ 4.69861466e-09 5.55247147e-11 -2.30167079e-32] [-4.69861466e-09 -5.55247147e-11 2.45511551e-31] [-9.60987356e-10 1.05059515e-09 9.82046202e-31] [ 9.60987356e-10 -1.05059515e-09 -9.82046202e-31] [ 9.60987356e-10 1.05059515e-09 9.82046202e-31] [-9.60987356e-10 -1.05059515e-09 -1.10480198e-30] [-9.60987356e-10 1.05059515e-09 9.82046202e-31] [ 9.60987356e-10 -1.05059515e-09 -9.82046202e-31] [ 9.60987356e-10 1.05059515e-09 9.82046202e-31] [-9.60987356e-10 -1.05059515e-09 -9.82046202e-31] [ 5.31909463e-11 -2.20646580e-09 -1.07799613e-09] [-5.31909463e-11 2.20646580e-09 -1.07799613e-09] [-5.31909463e-11 -2.20646580e-09 1.07799613e-09] [ 5.31909463e-11 2.20646580e-09 1.07799613e-09] [ 5.31909463e-11 -2.20646580e-09 -1.07799613e-09] [-5.31909463e-11 2.20646580e-09 -1.07799613e-09] [-5.31909463e-11 -2.20646580e-09 1.07799613e-09] [ 5.31909463e-11 2.20646580e-09 1.07799613e-09] [-5.31909463e-11 2.20646580e-09 1.07799613e-09] [ 5.31909463e-11 -2.20646580e-09 1.07799613e-09] [ 5.31909463e-11 2.20646580e-09 -1.07799613e-09] [-5.31909463e-11 -2.20646580e-09 -1.07799613e-09] [-5.31909463e-11 2.20646580e-09 1.07799613e-09] [ 5.31909463e-11 -2.20646580e-09 1.07799613e-09] [ 5.31909463e-11 2.20646580e-09 -1.07799613e-09] [-5.31909463e-11 -2.20646580e-09 -1.07799613e-09] [-1.83112871e-09 1.20886927e-09 9.33546618e-10] [ 1.83112871e-09 -1.20886927e-09 9.33546618e-10] [ 1.83112871e-09 1.20886927e-09 -9.33546618e-10] [-1.83112871e-09 -1.20886927e-09 -9.33546618e-10] [-1.83112871e-09 1.20886927e-09 9.33546618e-10] [ 1.83112871e-09 -1.20886927e-09 9.33546618e-10] [ 1.83112871e-09 1.20886927e-09 -9.33546618e-10] [-1.83112871e-09 -1.20886927e-09 -9.33546618e-10] [ 1.83112871e-09 -1.20886927e-09 -9.33546618e-10] [-1.83112871e-09 1.20886927e-09 -9.33546618e-10] [-1.83112871e-09 -1.20886927e-09 9.33546618e-10] [ 1.83112871e-09 1.20886927e-09 9.33546618e-10] [ 1.83112871e-09 -1.20886927e-09 -9.33546618e-10] [-1.83112871e-09 1.20886927e-09 -9.33546618e-10] [-1.83112871e-09 -1.20886927e-09 9.33546618e-10] [ 1.83112871e-09 1.20886927e-09 9.33546618e-10] [-3.01280229e-10 -4.25750723e-09 3.71756079e-09] [ 3.01280229e-10 4.25750723e-09 3.71756079e-09] [ 3.01280229e-10 -4.25750723e-09 -3.71756079e-09] [-3.01280229e-10 4.25750723e-09 -3.71756079e-09] [-3.01280229e-10 -4.25750723e-09 3.71756079e-09] [ 3.01280229e-10 4.25750723e-09 3.71756079e-09] [ 3.01280229e-10 -4.25750723e-09 -3.71756079e-09] [-3.01280229e-10 4.25750723e-09 -3.71756079e-09] [ 3.01280229e-10 4.25750723e-09 -3.71756079e-09] [-3.01280229e-10 -4.25750723e-09 -3.71756079e-09] [-3.01280229e-10 4.25750723e-09 3.71756079e-09] [ 3.01280229e-10 -4.25750723e-09 3.71756079e-09] [ 3.01280229e-10 4.25750723e-09 -3.71756079e-09] [-3.01280229e-10 -4.25750723e-09 -3.71756079e-09] [-3.01280229e-10 4.25750723e-09 3.71756079e-09] [ 3.01280229e-10 -4.25750723e-09 3.71756079e-09]] stress = [-4.81328485e-11 -2.28628487e-11 1.97286615e-11 0.00000000e+00 0.00000000e+00 1.26440538e-48] energy per atom = -4.5422164941408125 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0