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: SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005 ==== 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 16:47:42 -381.468975 2.6486 BFGS: 1 16:47:42 -382.204330 0.9301 BFGS: 2 16:47:42 -382.397606 0.5562 BFGS: 3 16:47:42 -382.524000 0.3755 BFGS: 4 16:47:42 -382.578225 0.2862 BFGS: 5 16:47:42 -382.616447 0.1846 BFGS: 6 16:47:42 -382.626363 0.0893 BFGS: 7 16:47:42 -382.630801 0.0602 BFGS: 8 16:47:42 -382.632550 0.0636 BFGS: 9 16:47:42 -382.633403 0.0668 BFGS: 10 16:47:42 -382.633902 0.0683 BFGS: 11 16:47:42 -382.634362 0.0684 BFGS: 12 16:47:42 -382.634851 0.0672 BFGS: 13 16:47:42 -382.635442 0.0648 BFGS: 14 16:47:42 -382.636239 0.0614 BFGS: 15 16:47:42 -382.637393 0.0565 BFGS: 16 16:47:43 -382.638957 0.0528 BFGS: 17 16:47:43 -382.640716 0.0536 BFGS: 18 16:47:43 -382.642307 0.0372 BFGS: 19 16:47:43 -382.643637 0.0320 BFGS: 20 16:47:43 -382.644868 0.0370 BFGS: 21 16:47:43 -382.646110 0.0295 BFGS: 22 16:47:43 -382.647301 0.0307 BFGS: 23 16:47:43 -382.648349 0.0277 BFGS: 24 16:47:43 -382.649177 0.0243 BFGS: 25 16:47:43 -382.649682 0.0199 BFGS: 26 16:47:43 -382.649884 0.0100 BFGS: 27 16:47:43 -382.649949 0.0061 BFGS: 28 16:47:43 -382.649980 0.0046 BFGS: 29 16:47:43 -382.650002 0.0043 BFGS: 30 16:47:43 -382.650013 0.0030 BFGS: 31 16:47:43 -382.650016 0.0019 BFGS: 32 16:47:43 -382.650018 0.0020 BFGS: 33 16:47:43 -382.650019 0.0021 BFGS: 34 16:47:44 -382.650021 0.0020 BFGS: 35 16:47:44 -382.650021 0.0019 BFGS: 36 16:47:44 -382.650021 0.0019 BFGS: 37 16:47:44 -382.650022 0.0018 BFGS: 38 16:47:44 -382.650022 0.0017 BFGS: 39 16:47:44 -382.650023 0.0016 BFGS: 40 16:47:44 -382.650024 0.0015 BFGS: 41 16:47:44 -382.650024 0.0014 BFGS: 42 16:47:44 -382.650025 0.0013 BFGS: 43 16:47:44 -382.650026 0.0011 BFGS: 44 16:47:44 -382.650026 0.0009 BFGS: 45 16:47:44 -382.650027 0.0008 BFGS: 46 16:47:44 -382.650028 0.0006 BFGS: 47 16:47:44 -382.650028 0.0007 BFGS: 48 16:47:44 -382.650029 0.0005 BFGS: 49 16:47:44 -382.650029 0.0004 BFGS: 50 16:47:44 -382.650029 0.0004 BFGS: 51 16:47:45 -382.650029 0.0004 BFGS: 52 16:47:45 -382.650029 0.0004 BFGS: 53 16:47:45 -382.650029 0.0004 BFGS: 54 16:47:45 -382.650029 0.0003 BFGS: 55 16:47:45 -382.650029 0.0003 BFGS: 56 16:47:45 -382.650029 0.0003 BFGS: 57 16:47:46 -382.650029 0.0003 BFGS: 58 16:47:46 -382.650029 0.0002 BFGS: 59 16:47:46 -382.650029 0.0001 BFGS: 60 16:47:46 -382.650029 0.0000 BFGS: 61 16:47:46 -382.650029 0.0000 BFGS: 62 16:47:47 -382.650029 0.0000 BFGS: 63 16:47:47 -382.650029 0.0000 BFGS: 64 16:47:47 -382.650029 0.0000 BFGS: 65 16:47:47 -382.650029 0.0000 BFGS: 66 16:47:48 -382.650029 0.0000 BFGS: 67 16:47:48 -382.650029 0.0000 BFGS: 68 16:47:48 -382.650029 0.0000 BFGS: 69 16:47:48 -382.650029 0.0000 Minimization converged after 69 steps. Maximum force component: 6.328567215413418e-09 eV/Angstrom Maximum stress component: 5.92651148133803e-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 1.44026268e-01 2.50000000e-01] [0.00000000e+00 8.55973732e-01 7.50000000e-01] [5.00000000e-01 6.44026268e-01 2.50000000e-01] [5.00000000e-01 3.55973732e-01 7.50000000e-01] [3.97214136e-01 1.38122874e-16 2.90014468e-36] [6.02785864e-01 1.38122874e-16 5.00000000e-01] [8.97214136e-01 5.00000000e-01 1.42839209e-36] [1.02785864e-01 5.00000000e-01 5.00000000e-01] [6.02785864e-01 1.38122874e-16 0.00000000e+00] [3.97214136e-01 1.38122874e-16 5.00000000e-01] [1.02785864e-01 5.00000000e-01 0.00000000e+00] [8.97214136e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.54986467e-01 5.61329957e-01] [0.00000000e+00 2.45013533e-01 6.13299567e-02] [0.00000000e+00 7.54986467e-01 9.38670043e-01] [6.82926158e-37 2.45013533e-01 4.38670043e-01] [5.00000000e-01 2.54986467e-01 5.61329957e-01] [5.00000000e-01 7.45013533e-01 6.13299567e-02] [5.00000000e-01 2.54986467e-01 9.38670043e-01] [5.00000000e-01 7.45013533e-01 4.38670043e-01] [9.46528936e-38 5.85682310e-01 6.30131101e-01] [0.00000000e+00 4.14317690e-01 1.30131101e-01] [0.00000000e+00 5.85682310e-01 8.69868899e-01] [2.55647979e-37 4.14317690e-01 3.69868899e-01] [5.00000000e-01 8.56823103e-02 6.30131101e-01] [5.00000000e-01 9.14317690e-01 1.30131101e-01] [5.00000000e-01 8.56823103e-02 8.69868899e-01] [5.00000000e-01 9.14317690e-01 3.69868899e-01] [1.14992746e-01 4.41032513e-02 2.50000000e-01] [8.85007254e-01 9.55896749e-01 7.50000000e-01] [8.85007254e-01 4.41032513e-02 2.50000000e-01] [1.14992746e-01 9.55896749e-01 7.50000000e-01] [6.14992746e-01 5.44103251e-01 2.50000000e-01] [3.85007254e-01 4.55896749e-01 7.50000000e-01] [3.85007254e-01 5.44103251e-01 2.50000000e-01] [6.14992746e-01 4.55896749e-01 7.50000000e-01] [4.29234136e-01 3.72085251e-01 2.50000000e-01] [5.70765864e-01 6.27914749e-01 7.50000000e-01] [5.70765864e-01 3.72085251e-01 2.50000000e-01] [4.29234136e-01 6.27914749e-01 7.50000000e-01] [9.29234136e-01 8.72085251e-01 2.50000000e-01] [7.07658639e-02 1.27914749e-01 7.50000000e-01] [7.07658639e-02 8.72085251e-01 2.50000000e-01] [9.29234136e-01 1.27914749e-01 7.50000000e-01] [6.17908706e-01 2.89060489e-01 4.39584686e-01] [3.82091294e-01 7.10939511e-01 9.39584686e-01] [3.82091294e-01 2.89060489e-01 6.04153140e-02] [6.17908706e-01 7.10939511e-01 5.60415314e-01] [1.17908706e-01 7.89060489e-01 4.39584686e-01] [8.82091294e-01 2.10939511e-01 9.39584686e-01] [8.82091294e-01 7.89060489e-01 6.04153140e-02] [1.17908706e-01 2.10939511e-01 5.60415314e-01] [3.82091294e-01 7.10939511e-01 5.60415314e-01] [6.17908706e-01 2.89060489e-01 6.04153140e-02] [6.17908706e-01 7.10939511e-01 9.39584686e-01] [3.82091294e-01 2.89060489e-01 4.39584686e-01] [8.82091294e-01 2.10939511e-01 5.60415314e-01] [1.17908706e-01 7.89060489e-01 6.04153140e-02] [1.17908706e-01 2.10939511e-01 9.39584686e-01] [8.82091294e-01 7.89060489e-01 4.39584686e-01] [6.77292952e-01 1.24529922e-01 3.73321271e-01] [3.22707048e-01 8.75470078e-01 8.73321271e-01] [3.22707048e-01 1.24529922e-01 1.26678729e-01] [6.77292952e-01 8.75470078e-01 6.26678729e-01] [1.77292952e-01 6.24529922e-01 3.73321271e-01] [8.22707048e-01 3.75470078e-01 8.73321271e-01] [8.22707048e-01 6.24529922e-01 1.26678729e-01] [1.77292952e-01 3.75470078e-01 6.26678729e-01] [3.22707048e-01 8.75470078e-01 6.26678729e-01] [6.77292952e-01 1.24529922e-01 1.26678729e-01] [6.77292952e-01 8.75470078e-01 8.73321271e-01] [3.22707048e-01 1.24529922e-01 3.73321271e-01] [8.22707048e-01 3.75470078e-01 6.26678729e-01] [1.77292952e-01 6.24529922e-01 1.26678729e-01] [1.77292952e-01 3.75470078e-01 8.73321271e-01] [8.22707048e-01 6.24529922e-01 3.73321271e-01] [8.09618878e-01 8.07419766e-02 4.40178605e-01] [1.90381122e-01 9.19258023e-01 9.40178605e-01] [1.90381122e-01 8.07419766e-02 5.98213947e-02] [8.09618878e-01 9.19258023e-01 5.59821395e-01] [3.09618878e-01 5.80741977e-01 4.40178605e-01] [6.90381122e-01 4.19258023e-01 9.40178605e-01] [6.90381122e-01 5.80741977e-01 5.98213947e-02] [3.09618878e-01 4.19258023e-01 5.59821395e-01] [1.90381122e-01 9.19258023e-01 5.59821395e-01] [8.09618878e-01 8.07419766e-02 5.98213947e-02] [8.09618878e-01 9.19258023e-01 9.40178605e-01] [1.90381122e-01 8.07419766e-02 4.40178605e-01] [6.90381122e-01 4.19258023e-01 5.59821395e-01] [3.09618878e-01 5.80741977e-01 5.98213947e-02] [3.09618878e-01 4.19258023e-01 9.40178605e-01] [6.90381122e-01 5.80741977e-01 4.40178605e-01]] cellpar = Cell([[16.758866827880706, 9.162331528630165e-37, 0.0], [2.428038800468636e-37, 12.886260444484362, 0.0], [0.0, 0.0, 10.043238047688428]]) forces = [[-1.52424042e-47 -8.08955729e-10 0.00000000e+00] [ 1.52424042e-47 8.08955729e-10 0.00000000e+00] [-1.52424042e-47 -8.08955729e-10 4.95169866e-31] [ 1.52424042e-47 8.08955729e-10 -4.95169866e-31] [-5.40814343e-09 -2.95671560e-46 0.00000000e+00] [ 5.40814343e-09 -1.19126567e-31 0.00000000e+00] [-5.40814343e-09 -2.95671560e-46 -1.23792467e-31] [ 5.40814343e-09 2.95671560e-46 0.00000000e+00] [ 5.40814343e-09 2.95671560e-46 0.00000000e+00] [-5.40814343e-09 1.19126567e-31 0.00000000e+00] [ 5.40814343e-09 2.95671560e-46 1.23792467e-31] [-5.40814343e-09 -2.95671560e-46 0.00000000e+00] [-9.42622513e-48 -5.00275333e-10 -1.69237766e-09] [ 9.42622513e-48 5.00275333e-10 -1.69237766e-09] [-9.42622513e-48 -5.00275333e-10 1.69237766e-09] [ 9.42622513e-48 5.00275333e-10 1.69237766e-09] [ 6.45528069e-33 -5.00275333e-10 -1.69237766e-09] [ 9.42622513e-48 5.00275333e-10 -1.69237766e-09] [-9.42622513e-48 -5.00275333e-10 1.69237766e-09] [ 9.42622513e-48 5.00275333e-10 1.69237766e-09] [-2.20282802e-47 -1.16910058e-09 -6.32856722e-09] [ 2.20282802e-47 1.16910058e-09 -6.32856722e-09] [-2.20282802e-47 -1.16910058e-09 6.32856722e-09] [ 2.20282802e-47 1.16910058e-09 6.32856722e-09] [-2.20282802e-47 -1.16910058e-09 -6.32856722e-09] [ 2.20282802e-47 1.16910058e-09 -6.32856722e-09] [-2.20282802e-47 -1.16910058e-09 6.32856722e-09] [ 2.20282802e-47 1.16910058e-09 6.32856722e-09] [-3.45329648e-09 -5.06453267e-09 9.90339732e-31] [ 3.45329648e-09 5.06453267e-09 -7.42754799e-31] [ 3.45329648e-09 -5.06453267e-09 9.90339732e-31] [-3.45329648e-09 5.06453267e-09 -4.95169866e-31] [-3.45329648e-09 -5.06453267e-09 0.00000000e+00] [ 3.45329648e-09 5.06453267e-09 -4.95169866e-31] [ 3.45329648e-09 -5.06453267e-09 0.00000000e+00] [-3.45329648e-09 5.06453267e-09 2.47584933e-31] [-9.27003499e-10 5.29036571e-09 1.98067946e-30] [ 9.27003499e-10 -5.29036571e-09 4.95169866e-31] [ 9.27003499e-10 5.29036571e-09 -9.90339732e-31] [-9.27003499e-10 -5.29036571e-09 7.42754799e-31] [-9.27003499e-10 5.29036571e-09 9.90339732e-31] [ 9.27003499e-10 -5.29036571e-09 0.00000000e+00] [ 9.27003499e-10 5.29036571e-09 -1.98067946e-30] [-9.27003499e-10 -5.29036571e-09 1.48550960e-30] [-1.64138331e-09 -1.96529890e-09 -8.52703215e-11] [ 1.64138331e-09 1.96529890e-09 -8.52703215e-11] [ 1.64138331e-09 -1.96529890e-09 8.52703215e-11] [-1.64138331e-09 1.96529890e-09 8.52703215e-11] [-1.64138331e-09 -1.96529890e-09 -8.52703215e-11] [ 1.64138331e-09 1.96529890e-09 -8.52703215e-11] [ 1.64138331e-09 -1.96529890e-09 8.52703215e-11] [-1.64138331e-09 1.96529890e-09 8.52703215e-11] [ 1.64138331e-09 1.96529890e-09 8.52703215e-11] [-1.64138331e-09 -1.96529890e-09 8.52703215e-11] [-1.64138331e-09 1.96529890e-09 -8.52703215e-11] [ 1.64138331e-09 -1.96529890e-09 -8.52703215e-11] [ 1.64138331e-09 1.96529890e-09 8.52703215e-11] [-1.64138331e-09 -1.96529890e-09 8.52703215e-11] [-1.64138331e-09 1.96529890e-09 -8.52703215e-11] [ 1.64138331e-09 -1.96529890e-09 -8.52703215e-11] [ 6.12716230e-10 -6.16557509e-10 3.31659075e-09] [-6.12716230e-10 6.16557509e-10 3.31659075e-09] [-6.12716230e-10 -6.16557509e-10 -3.31659075e-09] [ 6.12716230e-10 6.16557509e-10 -3.31659075e-09] [ 6.12716230e-10 -6.16557509e-10 3.31659075e-09] [-6.12716230e-10 6.16557509e-10 3.31659075e-09] [-6.12716230e-10 -6.16557509e-10 -3.31659075e-09] [ 6.12716230e-10 6.16557509e-10 -3.31659075e-09] [-6.12716230e-10 6.16557509e-10 -3.31659075e-09] [ 6.12716230e-10 -6.16557509e-10 -3.31659075e-09] [ 6.12716230e-10 6.16557509e-10 3.31659075e-09] [-6.12716230e-10 -6.16557509e-10 3.31659075e-09] [-6.12716230e-10 6.16557509e-10 -3.31659075e-09] [ 6.12716230e-10 -6.16557509e-10 -3.31659075e-09] [ 6.12716230e-10 6.16557509e-10 3.31659075e-09] [-6.12716230e-10 -6.16557509e-10 3.31659075e-09] [-3.10955052e-09 1.49853787e-09 -1.98331292e-09] [ 3.10955052e-09 -1.49853787e-09 -1.98331292e-09] [ 3.10955052e-09 1.49853787e-09 1.98331292e-09] [-3.10955052e-09 -1.49853787e-09 1.98331292e-09] [-3.10955052e-09 1.49853787e-09 -1.98331292e-09] [ 3.10955052e-09 -1.49853787e-09 -1.98331292e-09] [ 3.10955052e-09 1.49853787e-09 1.98331292e-09] [-3.10955052e-09 -1.49853787e-09 1.98331292e-09] [ 3.10955052e-09 -1.49853787e-09 1.98331292e-09] [-3.10955052e-09 1.49853787e-09 1.98331292e-09] [-3.10955052e-09 -1.49853787e-09 -1.98331292e-09] [ 3.10955052e-09 1.49853787e-09 -1.98331292e-09] [ 3.10955052e-09 -1.49853787e-09 1.98331292e-09] [-3.10955052e-09 1.49853787e-09 1.98331292e-09] [-3.10955052e-09 -1.49853787e-09 -1.98331292e-09] [ 3.10955052e-09 1.49853787e-09 -1.98331292e-09]] stress = [ 2.02771836e-11 5.92651148e-11 -2.96348297e-11 0.00000000e+00 0.00000000e+00 1.14150785e-34] energy per atom = -4.159239447693568 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0