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 09:42:46 -407.296669 2.827931 BFGS: 1 09:42:46 -408.099880 0.967360 BFGS: 2 09:42:46 -408.296505 0.571723 BFGS: 3 09:42:46 -408.437228 0.387689 BFGS: 4 09:42:46 -408.489522 0.293541 BFGS: 5 09:42:46 -408.525721 0.164277 BFGS: 6 09:42:46 -408.534061 0.072435 BFGS: 7 09:42:46 -408.537972 0.065597 BFGS: 8 09:42:46 -408.539399 0.069171 BFGS: 9 09:42:46 -408.540171 0.071973 BFGS: 10 09:42:47 -408.540672 0.072972 BFGS: 11 09:42:47 -408.541192 0.072592 BFGS: 12 09:42:47 -408.541770 0.070876 BFGS: 13 09:42:47 -408.542523 0.067805 BFGS: 14 09:42:47 -408.543592 0.063177 BFGS: 15 09:42:47 -408.545124 0.056627 BFGS: 16 09:42:47 -408.547012 0.058958 BFGS: 17 09:42:47 -408.548874 0.049202 BFGS: 18 09:42:47 -408.550440 0.035738 BFGS: 19 09:42:47 -408.551807 0.036195 BFGS: 20 09:42:47 -408.553161 0.034705 BFGS: 21 09:42:47 -408.554505 0.034487 BFGS: 22 09:42:47 -408.555715 0.029201 BFGS: 23 09:42:47 -408.556672 0.022754 BFGS: 24 09:42:48 -408.557268 0.021495 BFGS: 25 09:42:48 -408.557521 0.011689 BFGS: 26 09:42:49 -408.557601 0.006568 BFGS: 27 09:42:49 -408.557636 0.004805 BFGS: 28 09:42:49 -408.557659 0.003548 BFGS: 29 09:42:50 -408.557671 0.002902 BFGS: 30 09:42:50 -408.557675 0.002017 BFGS: 31 09:42:50 -408.557676 0.002113 BFGS: 32 09:42:50 -408.557678 0.002170 BFGS: 33 09:42:51 -408.557679 0.002137 BFGS: 34 09:42:51 -408.557680 0.002052 BFGS: 35 09:42:51 -408.557680 0.001972 BFGS: 36 09:42:51 -408.557680 0.001876 BFGS: 37 09:42:51 -408.557681 0.001758 BFGS: 38 09:42:51 -408.557682 0.001641 BFGS: 39 09:42:52 -408.557682 0.001550 BFGS: 40 09:42:52 -408.557683 0.001466 BFGS: 41 09:42:52 -408.557684 0.001339 BFGS: 42 09:42:52 -408.557685 0.001227 BFGS: 43 09:42:53 -408.557686 0.000932 BFGS: 44 09:42:53 -408.557687 0.000819 BFGS: 45 09:42:53 -408.557687 0.000526 BFGS: 46 09:42:53 -408.557687 0.000555 BFGS: 47 09:42:54 -408.557688 0.000378 BFGS: 48 09:42:54 -408.557688 0.000387 BFGS: 49 09:42:54 -408.557688 0.000392 BFGS: 50 09:42:54 -408.557688 0.000392 BFGS: 51 09:42:54 -408.557688 0.000387 BFGS: 52 09:42:54 -408.557688 0.000372 BFGS: 53 09:42:55 -408.557688 0.000339 BFGS: 54 09:42:55 -408.557688 0.000275 BFGS: 55 09:42:55 -408.557688 0.000375 BFGS: 56 09:42:55 -408.557688 0.000330 BFGS: 57 09:42:55 -408.557688 0.000151 BFGS: 58 09:42:56 -408.557688 0.000044 BFGS: 59 09:42:56 -408.557688 0.000019 BFGS: 60 09:42:56 -408.557688 0.000009 BFGS: 61 09:42:56 -408.557688 0.000002 BFGS: 62 09:42:56 -408.557688 0.000001 BFGS: 63 09:42:57 -408.557688 0.000000 BFGS: 64 09:42:57 -408.557688 0.000000 BFGS: 65 09:42:57 -408.557688 0.000000 BFGS: 66 09:42:58 -408.557688 0.000000 BFGS: 67 09:42:58 -408.557688 0.000000 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