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_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003 ==== 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 16:47:40 -407.296669 2.8279 BFGS: 1 16:47:40 -408.099880 0.9674 BFGS: 2 16:47:40 -408.296505 0.5717 BFGS: 3 16:47:40 -408.437228 0.3877 BFGS: 4 16:47:40 -408.489522 0.2935 BFGS: 5 16:47:41 -408.525721 0.1643 BFGS: 6 16:47:41 -408.534061 0.0724 BFGS: 7 16:47:41 -408.537972 0.0656 BFGS: 8 16:47:41 -408.539399 0.0692 BFGS: 9 16:47:42 -408.540171 0.0720 BFGS: 10 16:47:42 -408.540672 0.0730 BFGS: 11 16:47:42 -408.541192 0.0726 BFGS: 12 16:47:42 -408.541770 0.0709 BFGS: 13 16:47:42 -408.542523 0.0678 BFGS: 14 16:47:42 -408.543592 0.0632 BFGS: 15 16:47:42 -408.545124 0.0566 BFGS: 16 16:47:42 -408.547012 0.0590 BFGS: 17 16:47:42 -408.548874 0.0492 BFGS: 18 16:47:43 -408.550440 0.0357 BFGS: 19 16:47:43 -408.551807 0.0362 BFGS: 20 16:47:43 -408.553161 0.0347 BFGS: 21 16:47:43 -408.554505 0.0345 BFGS: 22 16:47:43 -408.555715 0.0292 BFGS: 23 16:47:43 -408.556672 0.0228 BFGS: 24 16:47:43 -408.557268 0.0215 BFGS: 25 16:47:43 -408.557521 0.0117 BFGS: 26 16:47:43 -408.557601 0.0066 BFGS: 27 16:47:44 -408.557636 0.0048 BFGS: 28 16:47:44 -408.557659 0.0035 BFGS: 29 16:47:44 -408.557671 0.0029 BFGS: 30 16:47:44 -408.557675 0.0020 BFGS: 31 16:47:44 -408.557676 0.0021 BFGS: 32 16:47:44 -408.557678 0.0022 BFGS: 33 16:47:45 -408.557679 0.0021 BFGS: 34 16:47:45 -408.557680 0.0021 BFGS: 35 16:47:45 -408.557680 0.0020 BFGS: 36 16:47:45 -408.557680 0.0019 BFGS: 37 16:47:45 -408.557681 0.0018 BFGS: 38 16:47:45 -408.557682 0.0016 BFGS: 39 16:47:46 -408.557682 0.0015 BFGS: 40 16:47:46 -408.557683 0.0015 BFGS: 41 16:47:46 -408.557684 0.0013 BFGS: 42 16:47:46 -408.557685 0.0012 BFGS: 43 16:47:46 -408.557686 0.0009 BFGS: 44 16:47:47 -408.557687 0.0008 BFGS: 45 16:47:47 -408.557687 0.0005 BFGS: 46 16:47:47 -408.557687 0.0006 BFGS: 47 16:47:47 -408.557688 0.0004 BFGS: 48 16:47:47 -408.557688 0.0004 BFGS: 49 16:47:47 -408.557688 0.0004 BFGS: 50 16:47:48 -408.557688 0.0004 BFGS: 51 16:47:48 -408.557688 0.0004 BFGS: 52 16:47:48 -408.557688 0.0004 BFGS: 53 16:47:48 -408.557688 0.0003 BFGS: 54 16:47:48 -408.557688 0.0003 BFGS: 55 16:47:48 -408.557688 0.0004 BFGS: 56 16:47:49 -408.557688 0.0003 BFGS: 57 16:47:49 -408.557688 0.0002 BFGS: 58 16:47:49 -408.557688 0.0000 BFGS: 59 16:47:49 -408.557688 0.0000 BFGS: 60 16:47:49 -408.557688 0.0000 BFGS: 61 16:47:49 -408.557688 0.0000 BFGS: 62 16:47:49 -408.557688 0.0000 BFGS: 63 16:47:49 -408.557688 0.0000 BFGS: 64 16:47:49 -408.557688 0.0000 BFGS: 65 16:47:49 -408.557688 0.0000 BFGS: 66 16:47:50 -408.557688 0.0000 BFGS: 67 16:47:50 -408.557688 0.0000 Minimization converged after 67 steps. Maximum force component: 5.735598038181244e-09 eV/Angstrom Maximum stress component: 4.2265819140901684e-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] [1.81951257e-37 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 0.00000000e+00] [6.02785864e-01 1.38122874e-16 5.00000000e-01] [8.97214136e-01 5.00000000e-01 0.00000000e+00] [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] [1.26919508e-36 7.54986467e-01 5.61329957e-01] [0.00000000e+00 2.45013533e-01 6.13299567e-02] [2.67297389e-36 7.54986467e-01 9.38670043e-01] [4.98661117e-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] [6.65332027e-38 5.85682310e-01 6.30131101e-01] [0.00000000e+00 4.14317690e-01 1.30131101e-01] [3.16913976e-36 5.85682310e-01 8.69868899e-01] [0.00000000e+00 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([[16.758866827925658, 9.100475268546009e-37, 0.0], [-9.101482487913728e-37, 12.886260444426119, 0.0], [0.0, 0.0, 10.04323804769723]]) forces = [[ 1.28633843e-46 -1.82125187e-09 1.98067946e-30] [-1.28633843e-46 1.82125187e-09 -1.98067946e-30] [ 1.28633843e-46 -1.82125187e-09 9.90339732e-31] [-1.28633843e-46 1.82125187e-09 -9.90339732e-31] [-5.73559804e-09 -3.11457025e-46 1.98067946e-30] [ 5.73559804e-09 3.11457025e-46 0.00000000e+00] [-5.73559804e-09 -3.11457025e-46 1.98067946e-30] [ 5.73559804e-09 3.11457025e-46 9.90339732e-31] [ 5.73559804e-09 -7.94177116e-32 -1.98067946e-30] [-5.73559804e-09 -3.11457025e-46 0.00000000e+00] [ 5.73559804e-09 3.11457025e-46 -1.98067946e-30] [-5.73559804e-09 -3.11457025e-46 -9.90339732e-31] [-1.32489162e-47 1.87583709e-10 -4.10342212e-09] [ 1.32489162e-47 -1.87583709e-10 -4.10342212e-09] [-1.32489162e-47 1.87583709e-10 4.10342212e-09] [ 1.32489162e-47 -1.87583709e-10 4.10342212e-09] [-1.32489162e-47 1.87583709e-10 -4.10342212e-09] [ 1.32489162e-47 -1.87583709e-10 -4.10342212e-09] [-1.32489162e-47 1.87583709e-10 4.10342212e-09] [ 1.32489162e-47 -1.87583709e-10 4.10342212e-09] [ 4.13137964e-31 4.73802414e-10 1.20536045e-09] [-2.06568982e-31 -4.73802414e-10 1.20536045e-09] [-3.34643584e-47 4.73802414e-10 -1.20536045e-09] [ 3.34643584e-47 -4.73802414e-10 -1.20536045e-09] [ 4.13137964e-31 4.73802414e-10 1.20536045e-09] [-4.13137964e-31 -4.73802414e-10 1.20536045e-09] [-3.34643584e-47 4.73802414e-10 -1.20536045e-09] [ 3.34643584e-47 -4.73802414e-10 -1.20536045e-09] [-2.86439017e-09 -2.11859642e-09 -1.98067946e-30] [ 2.86439017e-09 2.11859642e-09 2.97101920e-30] [ 2.86439017e-09 -2.11859642e-09 1.98067946e-30] [-2.86439017e-09 2.11859642e-09 9.90339732e-31] [-2.86439017e-09 -2.11859642e-09 0.00000000e+00] [ 2.86439017e-09 2.11859642e-09 3.96135893e-30] [ 2.86439017e-09 -2.11859642e-09 0.00000000e+00] [-2.86439017e-09 2.11859642e-09 9.90339732e-31] [-1.62549245e-10 3.15375695e-09 2.47584933e-31] [ 1.62549245e-10 -3.15375695e-09 0.00000000e+00] [ 1.62549245e-10 3.15375695e-09 0.00000000e+00] [-1.62549245e-10 -3.15375695e-09 0.00000000e+00] [-1.62549245e-10 3.15375695e-09 -2.47584933e-31] [ 1.62549245e-10 -3.15375695e-09 0.00000000e+00] [ 1.62549245e-10 3.15375695e-09 0.00000000e+00] [-1.62549245e-10 -3.15375695e-09 0.00000000e+00] [-1.05389803e-09 -1.36565889e-09 2.03395570e-09] [ 1.05389803e-09 1.36565889e-09 2.03395570e-09] [ 1.05389803e-09 -1.36565889e-09 -2.03395570e-09] [-1.05389803e-09 1.36565889e-09 -2.03395570e-09] [-1.05389803e-09 -1.36565889e-09 2.03395570e-09] [ 1.05389803e-09 1.36565889e-09 2.03395570e-09] [ 1.05389803e-09 -1.36565889e-09 -2.03395570e-09] [-1.05389803e-09 1.36565889e-09 -2.03395570e-09] [ 1.05389803e-09 1.36565889e-09 -2.03395570e-09] [-1.05389803e-09 -1.36565889e-09 -2.03395570e-09] [-1.05389803e-09 1.36565889e-09 2.03395570e-09] [ 1.05389803e-09 -1.36565889e-09 2.03395570e-09] [ 1.05389803e-09 1.36565889e-09 -2.03395570e-09] [-1.05389803e-09 -1.36565889e-09 -2.03395570e-09] [-1.05389803e-09 1.36565889e-09 2.03395570e-09] [ 1.05389803e-09 -1.36565889e-09 2.03395570e-09] [-4.87066558e-10 -6.63616099e-10 1.23923664e-09] [ 4.87066558e-10 6.63616099e-10 1.23923664e-09] [ 4.87066558e-10 -6.63616099e-10 -1.23923664e-09] [-4.87066558e-10 6.63616099e-10 -1.23923664e-09] [-4.87066558e-10 -6.63616099e-10 1.23923664e-09] [ 4.87066558e-10 6.63616099e-10 1.23923664e-09] [ 4.87066558e-10 -6.63616099e-10 -1.23923664e-09] [-4.87066558e-10 6.63616099e-10 -1.23923664e-09] [ 4.87066558e-10 6.63616099e-10 -1.23923664e-09] [-4.87066558e-10 -6.63616099e-10 -1.23923664e-09] [-4.87066558e-10 6.63616099e-10 1.23923664e-09] [ 4.87066558e-10 -6.63616099e-10 1.23923664e-09] [ 4.87066558e-10 6.63616099e-10 -1.23923664e-09] [-4.87066558e-10 -6.63616099e-10 -1.23923664e-09] [-4.87066558e-10 6.63616099e-10 1.23923664e-09] [ 4.87066558e-10 -6.63616099e-10 1.23923664e-09] [-1.22147816e-09 1.79189469e-09 -1.16650735e-09] [ 1.22147816e-09 -1.79189469e-09 -1.16650735e-09] [ 1.22147816e-09 1.79189469e-09 1.16650735e-09] [-1.22147816e-09 -1.79189469e-09 1.16650735e-09] [-1.22147816e-09 1.79189469e-09 -1.16650735e-09] [ 1.22147816e-09 -1.79189469e-09 -1.16650735e-09] [ 1.22147816e-09 1.79189469e-09 1.16650735e-09] [-1.22147816e-09 -1.79189469e-09 1.16650735e-09] [ 1.22147816e-09 -1.79189469e-09 1.16650735e-09] [-1.22147816e-09 1.79189469e-09 1.16650735e-09] [-1.22147816e-09 -1.79189469e-09 -1.16650735e-09] [ 1.22147816e-09 1.79189469e-09 -1.16650735e-09] [ 1.22147816e-09 -1.79189469e-09 1.16650735e-09] [-1.22147816e-09 1.79189469e-09 1.16650735e-09] [-1.22147816e-09 -1.79189469e-09 -1.16650735e-09] [ 1.22147816e-09 1.79189469e-09 -1.16650735e-09]] stress = [ 1.97959267e-11 4.22658191e-11 -3.12547884e-11 0.00000000e+00 0.00000000e+00 2.85376961e-35] energy per atom = -4.440844435700921 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0