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: Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_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 16:48:17 -416.495811 0.3057 BFGS: 1 16:48:18 -416.536975 0.3250 BFGS: 2 16:48:18 -416.585668 0.3636 BFGS: 3 16:48:18 -416.593580 0.3624 BFGS: 4 16:48:18 -416.624685 0.3393 BFGS: 5 16:48:19 -416.639354 0.3220 BFGS: 6 16:48:19 -416.662888 0.2983 BFGS: 7 16:48:20 -416.685632 0.2797 BFGS: 8 16:48:20 -416.707933 0.2646 BFGS: 9 16:48:20 -416.729396 0.2518 BFGS: 10 16:48:20 -416.749605 0.2400 BFGS: 11 16:48:20 -416.768333 0.2288 BFGS: 12 16:48:20 -416.785557 0.2176 BFGS: 13 16:48:21 -416.801393 0.2061 BFGS: 14 16:48:21 -416.816028 0.1943 BFGS: 15 16:48:21 -416.829671 0.1820 BFGS: 16 16:48:21 -416.842522 0.1692 BFGS: 17 16:48:21 -416.854751 0.1558 BFGS: 18 16:48:21 -416.866487 0.1418 BFGS: 19 16:48:21 -416.877808 0.1271 BFGS: 20 16:48:21 -416.888742 0.1117 BFGS: 21 16:48:21 -416.899250 0.0956 BFGS: 22 16:48:22 -416.909216 0.0784 BFGS: 23 16:48:22 -416.918000 0.0876 BFGS: 24 16:48:22 -416.922879 0.0762 BFGS: 25 16:48:22 -416.928751 0.0627 BFGS: 26 16:48:22 -416.931643 0.0676 BFGS: 27 16:48:23 -416.934743 0.0699 BFGS: 28 16:48:23 -416.937801 0.0658 BFGS: 29 16:48:23 -416.940213 0.0555 BFGS: 30 16:48:24 -416.941411 0.0517 BFGS: 31 16:48:24 -416.942097 0.0538 BFGS: 32 16:48:24 -416.942724 0.0525 BFGS: 33 16:48:24 -416.943308 0.0488 BFGS: 34 16:48:24 -416.943762 0.0453 BFGS: 35 16:48:25 -416.944173 0.0438 BFGS: 36 16:48:25 -416.944677 0.0439 BFGS: 37 16:48:25 -416.945345 0.0453 BFGS: 38 16:48:25 -416.946192 0.0488 BFGS: 39 16:48:26 -416.947291 0.0519 BFGS: 40 16:48:26 -416.948795 0.0523 BFGS: 41 16:48:26 -416.950743 0.0474 BFGS: 42 16:48:26 -416.952841 0.0503 BFGS: 43 16:48:27 -416.954785 0.0584 BFGS: 44 16:48:27 -416.956778 0.0543 BFGS: 45 16:48:27 -416.959306 0.0391 BFGS: 46 16:48:28 -416.961761 0.0396 BFGS: 47 16:48:28 -416.963761 0.0351 BFGS: 48 16:48:28 -416.965437 0.0288 BFGS: 49 16:48:29 -416.966776 0.0259 BFGS: 50 16:48:29 -416.967743 0.0213 BFGS: 51 16:48:29 -416.968175 0.0158 BFGS: 52 16:48:30 -416.968476 0.0097 BFGS: 53 16:48:30 -416.968580 0.0066 BFGS: 54 16:48:30 -416.968609 0.0042 BFGS: 55 16:48:30 -416.968632 0.0042 BFGS: 56 16:48:31 -416.968667 0.0051 BFGS: 57 16:48:31 -416.968708 0.0048 BFGS: 58 16:48:31 -416.968742 0.0039 BFGS: 59 16:48:32 -416.968760 0.0027 BFGS: 60 16:48:32 -416.968769 0.0020 BFGS: 61 16:48:32 -416.968776 0.0021 BFGS: 62 16:48:33 -416.968781 0.0025 BFGS: 63 16:48:33 -416.968786 0.0022 BFGS: 64 16:48:33 -416.968789 0.0013 BFGS: 65 16:48:34 -416.968790 0.0009 BFGS: 66 16:48:34 -416.968791 0.0007 BFGS: 67 16:48:34 -416.968791 0.0007 BFGS: 68 16:48:35 -416.968791 0.0007 BFGS: 69 16:48:35 -416.968791 0.0007 BFGS: 70 16:48:35 -416.968791 0.0007 BFGS: 71 16:48:35 -416.968791 0.0007 BFGS: 72 16:48:36 -416.968791 0.0007 BFGS: 73 16:48:36 -416.968792 0.0008 BFGS: 74 16:48:36 -416.968792 0.0010 BFGS: 75 16:48:36 -416.968793 0.0008 BFGS: 76 16:48:36 -416.968794 0.0004 BFGS: 77 16:48:36 -416.968794 0.0004 BFGS: 78 16:48:37 -416.968794 0.0002 BFGS: 79 16:48:37 -416.968794 0.0001 BFGS: 80 16:48:37 -416.968794 0.0000 BFGS: 81 16:48:37 -416.968794 0.0000 BFGS: 82 16:48:38 -416.968794 0.0000 BFGS: 83 16:48:38 -416.968794 0.0000 BFGS: 84 16:48:38 -416.968794 0.0000 BFGS: 85 16:48:38 -416.968794 0.0000 BFGS: 86 16:48:38 -416.968794 0.0000 BFGS: 87 16:48:38 -416.968794 0.0000 BFGS: 88 16:48:39 -416.968794 0.0000 BFGS: 89 16:48:39 -416.968794 0.0000 Minimization converged after 89 steps. Maximum force component: 6.2451941690994114e-09 eV/Angstrom Maximum stress component: 1.07974668003902e-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 = [[1.74436015e-35 1.44457835e-01 2.50000000e-01] [8.66292747e-36 8.55542165e-01 7.50000000e-01] [5.00000000e-01 6.44457835e-01 2.50000000e-01] [5.00000000e-01 3.55542165e-01 7.50000000e-01] [3.98262172e-01 1.38122874e-16 0.00000000e+00] [6.01737828e-01 1.38122874e-16 5.00000000e-01] [8.98262172e-01 5.00000000e-01 0.00000000e+00] [1.01737828e-01 5.00000000e-01 5.00000000e-01] [6.01737828e-01 1.38122874e-16 4.54585706e-38] [3.98262172e-01 1.38122874e-16 5.00000000e-01] [1.01737828e-01 5.00000000e-01 9.88884623e-37] [8.98262172e-01 5.00000000e-01 5.00000000e-01] [9.05864348e-37 7.52803601e-01 5.59857436e-01] [1.58506729e-37 2.47196399e-01 5.98574364e-02] [0.00000000e+00 7.52803601e-01 9.40142564e-01] [0.00000000e+00 2.47196399e-01 4.40142564e-01] [5.00000000e-01 2.52803601e-01 5.59857436e-01] [5.00000000e-01 7.47196399e-01 5.98574364e-02] [5.00000000e-01 2.52803601e-01 9.40142564e-01] [5.00000000e-01 7.47196399e-01 4.40142564e-01] [0.00000000e+00 5.81246572e-01 6.30885356e-01] [2.40963949e-37 4.18753428e-01 1.30885356e-01] [3.97474027e-37 5.81246572e-01 8.69114644e-01] [0.00000000e+00 4.18753428e-01 3.69114644e-01] [5.00000000e-01 8.12465721e-02 6.30885356e-01] [5.00000000e-01 9.18753428e-01 1.30885356e-01] [5.00000000e-01 8.12465721e-02 8.69114644e-01] [5.00000000e-01 9.18753428e-01 3.69114644e-01] [1.16243169e-01 4.31885999e-02 2.50000000e-01] [8.83756831e-01 9.56811400e-01 7.50000000e-01] [8.83756831e-01 4.31885999e-02 2.50000000e-01] [1.16243169e-01 9.56811400e-01 7.50000000e-01] [6.16243169e-01 5.43188600e-01 2.50000000e-01] [3.83756831e-01 4.56811400e-01 7.50000000e-01] [3.83756831e-01 5.43188600e-01 2.50000000e-01] [6.16243169e-01 4.56811400e-01 7.50000000e-01] [4.28745300e-01 3.70816298e-01 2.50000000e-01] [5.71254700e-01 6.29183702e-01 7.50000000e-01] [5.71254700e-01 3.70816298e-01 2.50000000e-01] [4.28745300e-01 6.29183702e-01 7.50000000e-01] [9.28745300e-01 8.70816298e-01 2.50000000e-01] [7.12547004e-02 1.29183702e-01 7.50000000e-01] [7.12547004e-02 8.70816298e-01 2.50000000e-01] [9.28745300e-01 1.29183702e-01 7.50000000e-01] [6.20392765e-01 2.87148485e-01 4.40695777e-01] [3.79607235e-01 7.12851515e-01 9.40695777e-01] [3.79607235e-01 2.87148485e-01 5.93042232e-02] [6.20392765e-01 7.12851515e-01 5.59304223e-01] [1.20392765e-01 7.87148485e-01 4.40695777e-01] [8.79607235e-01 2.12851515e-01 9.40695777e-01] [8.79607235e-01 7.87148485e-01 5.93042232e-02] [1.20392765e-01 2.12851515e-01 5.59304223e-01] [3.79607235e-01 7.12851515e-01 5.59304223e-01] [6.20392765e-01 2.87148485e-01 5.93042232e-02] [6.20392765e-01 7.12851515e-01 9.40695777e-01] [3.79607235e-01 2.87148485e-01 4.40695777e-01] [8.79607235e-01 2.12851515e-01 5.59304223e-01] [1.20392765e-01 7.87148485e-01 5.93042232e-02] [1.20392765e-01 2.12851515e-01 9.40695777e-01] [8.79607235e-01 7.87148485e-01 4.40695777e-01] [6.75289754e-01 1.24249299e-01 3.71144201e-01] [3.24710246e-01 8.75750701e-01 8.71144201e-01] [3.24710246e-01 1.24249299e-01 1.28855799e-01] [6.75289754e-01 8.75750701e-01 6.28855799e-01] [1.75289754e-01 6.24249299e-01 3.71144201e-01] [8.24710246e-01 3.75750701e-01 8.71144201e-01] [8.24710246e-01 6.24249299e-01 1.28855799e-01] [1.75289754e-01 3.75750701e-01 6.28855799e-01] [3.24710246e-01 8.75750701e-01 6.28855799e-01] [6.75289754e-01 1.24249299e-01 1.28855799e-01] [6.75289754e-01 8.75750701e-01 8.71144201e-01] [3.24710246e-01 1.24249299e-01 3.71144201e-01] [8.24710246e-01 3.75750701e-01 6.28855799e-01] [1.75289754e-01 6.24249299e-01 1.28855799e-01] [1.75289754e-01 3.75750701e-01 8.71144201e-01] [8.24710246e-01 6.24249299e-01 3.71144201e-01] [8.07533866e-01 8.06926740e-02 4.41390727e-01] [1.92466134e-01 9.19307326e-01 9.41390727e-01] [1.92466134e-01 8.06926740e-02 5.86092725e-02] [8.07533866e-01 9.19307326e-01 5.58609273e-01] [3.07533866e-01 5.80692674e-01 4.41390727e-01] [6.92466134e-01 4.19307326e-01 9.41390727e-01] [6.92466134e-01 5.80692674e-01 5.86092725e-02] [3.07533866e-01 4.19307326e-01 5.58609273e-01] [1.92466134e-01 9.19307326e-01 5.58609273e-01] [8.07533866e-01 8.06926740e-02 5.86092725e-02] [8.07533866e-01 9.19307326e-01 9.41390727e-01] [1.92466134e-01 8.06926740e-02 4.41390727e-01] [6.92466134e-01 4.19307326e-01 5.58609273e-01] [3.07533866e-01 5.80692674e-01 5.86092725e-02] [3.07533866e-01 4.19307326e-01 9.41390727e-01] [6.92466134e-01 5.80692674e-01 4.41390727e-01]] cellpar = Cell([[16.519447916192362, 5.124404304157231e-38, 0.0], [2.305752480305035e-37, 12.835977932786303, 0.0], [0.0, 0.0, 9.9726242011748]]) forces = [[-5.71748957e-47 -3.18289021e-09 0.00000000e+00] [ 5.71748957e-47 3.18289021e-09 7.68263023e-32] [-5.71748957e-47 -3.18289021e-09 0.00000000e+00] [ 5.71748957e-47 3.18289021e-09 1.42128659e-31] [ 4.59141059e-11 6.32862573e-31 0.00000000e+00] [-4.59141059e-11 -6.32862573e-31 -2.45844167e-31] [ 4.59141059e-11 6.32862573e-31 0.00000000e+00] [-4.59141059e-11 -6.32862573e-31 -2.45844167e-31] [-4.59141059e-11 -1.42427545e-49 4.91688335e-31] [ 4.59141059e-11 3.16431287e-31 2.45844167e-31] [-4.59141059e-11 -1.42427545e-49 4.91688335e-31] [ 4.59141059e-11 6.32862573e-31 2.45844167e-31] [-1.28694806e-47 -7.16435827e-10 3.27694052e-10] [ 1.28694806e-47 7.16435827e-10 3.27694052e-10] [-1.28694806e-47 -7.16435827e-10 -3.27694052e-10] [ 1.28694806e-47 7.16435827e-10 -3.27694052e-10] [-1.28694806e-47 -7.16435827e-10 3.27694052e-10] [ 1.28694806e-47 7.16435827e-10 3.27694052e-10] [-1.28694806e-47 -7.16435827e-10 -3.27694052e-10] [ 1.28694806e-47 7.16435827e-10 -3.27694052e-10] [ 6.63800109e-48 3.69533314e-10 -3.69063087e-09] [-6.63800109e-48 -3.69533314e-10 -3.69063087e-09] [ 6.63800109e-48 3.69533314e-10 3.69063087e-09] [-6.63800109e-48 -3.69533314e-10 3.69063087e-09] [ 2.03617916e-31 3.69533314e-10 -3.69063087e-09] [-2.03617916e-31 -3.69533314e-10 -3.69063087e-09] [-2.03617916e-31 3.69533314e-10 3.69063087e-09] [-6.63800109e-48 -3.69533314e-10 3.69063087e-09] [ 9.65730777e-10 -8.86464536e-10 -9.83376669e-31] [-9.65730777e-10 8.86464536e-10 9.83376669e-31] [-9.65730777e-10 -8.86464536e-10 -4.91688335e-31] [ 9.65730777e-10 8.86464536e-10 4.91688335e-31] [ 9.65730777e-10 -8.86464536e-10 -9.83376669e-31] [-9.65730777e-10 8.86464536e-10 9.83376669e-31] [-9.65730777e-10 -8.86464536e-10 -9.83376669e-31] [ 9.65730777e-10 8.86464536e-10 9.83376669e-31] [ 6.24519417e-09 4.15232395e-09 0.00000000e+00] [-6.24519417e-09 -4.15232395e-09 0.00000000e+00] [-6.24519417e-09 4.15232395e-09 -2.45844167e-31] [ 6.24519417e-09 -4.15232395e-09 2.45844167e-31] [ 6.24519417e-09 4.15232395e-09 0.00000000e+00] [-6.24519417e-09 -4.15232395e-09 0.00000000e+00] [-6.24519417e-09 4.15232395e-09 0.00000000e+00] [ 6.24519417e-09 -4.15232395e-09 0.00000000e+00] [ 1.93006727e-09 -4.49411786e-09 -9.25139536e-10] [-1.93006727e-09 4.49411786e-09 -9.25139536e-10] [-1.93006727e-09 -4.49411786e-09 9.25139536e-10] [ 1.93006727e-09 4.49411786e-09 9.25139536e-10] [ 1.93006727e-09 -4.49411786e-09 -9.25139536e-10] [-1.93006727e-09 4.49411786e-09 -9.25139536e-10] [-1.93006727e-09 -4.49411786e-09 9.25139536e-10] [ 1.93006727e-09 4.49411786e-09 9.25139536e-10] [-1.93006727e-09 4.49411786e-09 9.25139536e-10] [ 1.93006727e-09 -4.49411786e-09 9.25139536e-10] [ 1.93006727e-09 4.49411786e-09 -9.25139536e-10] [-1.93006727e-09 -4.49411786e-09 -9.25139536e-10] [-1.93006727e-09 4.49411786e-09 9.25139536e-10] [ 1.93006727e-09 -4.49411786e-09 9.25139536e-10] [ 1.93006727e-09 4.49411786e-09 -9.25139536e-10] [-1.93006727e-09 -4.49411786e-09 -9.25139536e-10] [-1.21996603e-09 2.59936272e-09 1.91711891e-09] [ 1.21996603e-09 -2.59936272e-09 1.91711891e-09] [ 1.21996603e-09 2.59936272e-09 -1.91711891e-09] [-1.21996603e-09 -2.59936272e-09 -1.91711891e-09] [-1.21996603e-09 2.59936272e-09 1.91711891e-09] [ 1.21996603e-09 -2.59936272e-09 1.91711891e-09] [ 1.21996603e-09 2.59936272e-09 -1.91711891e-09] [-1.21996603e-09 -2.59936272e-09 -1.91711891e-09] [ 1.21996603e-09 -2.59936272e-09 -1.91711891e-09] [-1.21996603e-09 2.59936272e-09 -1.91711891e-09] [-1.21996603e-09 -2.59936272e-09 1.91711891e-09] [ 1.21996603e-09 2.59936272e-09 1.91711891e-09] [ 1.21996603e-09 -2.59936272e-09 -1.91711891e-09] [-1.21996603e-09 2.59936272e-09 -1.91711891e-09] [-1.21996603e-09 -2.59936272e-09 1.91711891e-09] [ 1.21996603e-09 2.59936272e-09 1.91711891e-09] [ 6.46021370e-10 -2.30000232e-09 -3.22540964e-09] [-6.46021370e-10 2.30000232e-09 -3.22540964e-09] [-6.46021370e-10 -2.30000232e-09 3.22540964e-09] [ 6.46021370e-10 2.30000232e-09 3.22540964e-09] [ 6.46021370e-10 -2.30000232e-09 -3.22540964e-09] [-6.46021370e-10 2.30000232e-09 -3.22540964e-09] [-6.46021370e-10 -2.30000232e-09 3.22540964e-09] [ 6.46021370e-10 2.30000232e-09 3.22540964e-09] [-6.46021370e-10 2.30000232e-09 3.22540964e-09] [ 6.46021370e-10 -2.30000232e-09 3.22540964e-09] [ 6.46021370e-10 2.30000232e-09 -3.22540964e-09] [-6.46021370e-10 -2.30000232e-09 -3.22540964e-09] [-6.46021370e-10 2.30000232e-09 3.22540964e-09] [ 6.46021370e-10 -2.30000232e-09 3.22540964e-09] [ 6.46021370e-10 2.30000232e-09 -3.22540964e-09] [-6.46021370e-10 -2.30000232e-09 -3.22540964e-09]] stress = [ 1.06078439e-11 -1.07974668e-11 9.70736476e-13 0.00000000e+00 0.00000000e+00 -9.30070675e-34] energy per atom = -4.532269500382648 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0