element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_162_2ijk_l Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.7334', '0.37841546', '0.18506348', '0.41899331', '0.2528736', '0.3778118', '0.65251892', '0.31148063', '0.46102213', '0.21748308'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.18506348 0.81493652 0. ] [0.41899331 0.58100669 0. ] [0.2528736 0.7471264 0.5 ] [0.6221882 0. 0.34748108] [0.53897787 0.8504585 0.21748308]] spacegroup = 162 cell = [[11.7334, 0, 0], [-5.8667, 10.161422472764, 0], [0, 0, 4.4401]] ========================================= Step Time Energy fmax BFGS: 0 17:35:08 -223.386528 16.7499 BFGS: 1 17:35:08 -229.249016 4.2961 BFGS: 2 17:35:08 -230.612876 3.4373 BFGS: 3 17:35:08 -231.577110 2.5195 BFGS: 4 17:35:08 -232.324374 1.5914 BFGS: 5 17:35:08 -232.922189 1.4571 BFGS: 6 17:35:08 -233.413472 1.5397 BFGS: 7 17:35:08 -233.823165 1.4169 BFGS: 8 17:35:08 -234.158831 1.0842 BFGS: 9 17:35:08 -234.375061 0.7300 BFGS: 10 17:35:08 -234.505165 0.6317 BFGS: 11 17:35:08 -234.577974 0.5396 BFGS: 12 17:35:08 -234.617495 0.4929 BFGS: 13 17:35:08 -234.688003 0.4711 BFGS: 14 17:35:08 -234.753612 0.5109 BFGS: 15 17:35:08 -234.818901 0.5040 BFGS: 16 17:35:08 -234.882329 0.4778 BFGS: 17 17:35:08 -234.942018 0.4275 BFGS: 18 17:35:08 -234.996450 0.3704 BFGS: 19 17:35:08 -235.044522 0.3078 BFGS: 20 17:35:08 -235.085503 0.2426 BFGS: 21 17:35:08 -235.119014 0.2637 BFGS: 22 17:35:08 -235.145066 0.2669 BFGS: 23 17:35:08 -235.164226 0.2507 BFGS: 24 17:35:08 -235.178168 0.2152 BFGS: 25 17:35:08 -235.187834 0.1851 BFGS: 26 17:35:08 -235.201773 0.1864 BFGS: 27 17:35:08 -235.214375 0.2228 BFGS: 28 17:35:08 -235.226373 0.2324 BFGS: 29 17:35:08 -235.235127 0.1817 BFGS: 30 17:35:08 -235.241578 0.0961 BFGS: 31 17:35:08 -235.246216 0.1049 BFGS: 32 17:35:08 -235.249294 0.0992 BFGS: 33 17:35:08 -235.251921 0.0895 BFGS: 34 17:35:08 -235.254893 0.0617 BFGS: 35 17:35:08 -235.256702 0.0493 BFGS: 36 17:35:08 -235.257423 0.0493 BFGS: 37 17:35:08 -235.257621 0.0472 BFGS: 38 17:35:08 -235.257807 0.0446 BFGS: 39 17:35:08 -235.258002 0.0427 BFGS: 40 17:35:08 -235.258240 0.0419 BFGS: 41 17:35:08 -235.258445 0.0426 BFGS: 42 17:35:08 -235.258732 0.0441 BFGS: 43 17:35:08 -235.259354 0.0597 BFGS: 44 17:35:08 -235.260772 0.0819 BFGS: 45 17:35:08 -235.262886 0.0940 BFGS: 46 17:35:08 -235.264942 0.0933 BFGS: 47 17:35:08 -235.266938 0.0852 BFGS: 48 17:35:08 -235.268775 0.0721 BFGS: 49 17:35:08 -235.270330 0.0554 BFGS: 50 17:35:08 -235.271485 0.0358 BFGS: 51 17:35:08 -235.272123 0.0133 BFGS: 52 17:35:08 -235.272209 0.0012 BFGS: 53 17:35:08 -235.272210 0.0006 BFGS: 54 17:35:08 -235.272211 0.0001 BFGS: 55 17:35:08 -235.272211 0.0000 BFGS: 56 17:35:08 -235.272211 0.0000 BFGS: 57 17:35:08 -235.272211 0.0000 BFGS: 58 17:35:08 -235.272211 0.0000 BFGS: 59 17:35:08 -235.272211 0.0000 BFGS: 60 17:35:08 -235.272211 0.0000 BFGS: 61 17:35:08 -235.272211 0.0000 Minimization converged after 61 steps. Maximum force component: 4.920366465783361e-09 eV/Angstrom Maximum stress component: 1.5722863143184373e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.05083688e-01 7.94916312e-01 0.00000000e+00] [2.05083688e-01 4.10167377e-01 0.00000000e+00] [5.89832623e-01 7.94916312e-01 0.00000000e+00] [7.94916312e-01 2.05083688e-01 0.00000000e+00] [7.94916312e-01 5.89832623e-01 3.64900892e-35] [4.10167377e-01 2.05083688e-01 0.00000000e+00] [4.13823009e-01 5.86176991e-01 0.00000000e+00] [4.13823009e-01 8.27646018e-01 0.00000000e+00] [1.72353982e-01 5.86176991e-01 0.00000000e+00] [5.86176991e-01 4.13823009e-01 0.00000000e+00] [5.86176991e-01 1.72353982e-01 1.96940172e-35] [8.27646018e-01 4.13823009e-01 0.00000000e+00] [2.57031260e-01 7.42968740e-01 5.00000000e-01] [2.57031260e-01 5.14062520e-01 5.00000000e-01] [4.85937480e-01 7.42968740e-01 5.00000000e-01] [7.42968740e-01 2.57031260e-01 5.00000000e-01] [7.42968740e-01 4.85937480e-01 5.00000000e-01] [5.14062520e-01 2.57031260e-01 5.00000000e-01] [6.18735861e-01 0.00000000e+00 3.36112762e-01] [1.00000000e+00 6.18735861e-01 3.36112762e-01] [3.81264139e-01 3.81264139e-01 3.36112762e-01] [1.00000000e+00 3.81264139e-01 6.63887238e-01] [3.81264139e-01 1.76963422e-32 6.63887238e-01] [6.18735861e-01 6.18735861e-01 6.63887238e-01] [5.29840879e-01 8.52085321e-01 2.36403235e-01] [1.47914679e-01 6.77755558e-01 2.36403235e-01] [3.22244442e-01 4.70159121e-01 2.36403235e-01] [1.47914679e-01 4.70159121e-01 7.63596765e-01] [3.22244442e-01 8.52085321e-01 7.63596765e-01] [5.29840879e-01 6.77755558e-01 7.63596765e-01] [4.70159121e-01 1.47914679e-01 7.63596765e-01] [8.52085321e-01 3.22244442e-01 7.63596765e-01] [6.77755558e-01 5.29840879e-01 7.63596765e-01] [8.52085321e-01 5.29840879e-01 2.36403235e-01] [6.77755558e-01 1.47914679e-01 2.36403235e-01] [4.70159121e-01 3.22244442e-01 2.36403235e-01]] cellpar = Cell([[12.138905518260371, 4.855653033268094e-18, 1.537381290528107e-35], [-6.0694527591301854, 10.51260055295259, 1.402967204967672e-35], [1.0925754173378734e-35, 1.544877851140444e-35, 4.499639562367923]]) forces = [[ 4.26116236e-09 -2.46018323e-09 2.36639316e-30] [-1.58504848e-25 4.92036647e-09 1.01643284e-44] [-4.26116236e-09 -2.46018323e-09 -1.04788874e-44] [-4.26116236e-09 2.46018323e-09 2.95799145e-30] [ 5.72095154e-25 -4.92036647e-09 -1.01643284e-44] [ 4.26116236e-09 2.46018323e-09 -2.36639316e-30] [ 1.61821289e-10 -9.34275649e-11 -2.36639316e-30] [-2.46737135e-28 1.86855130e-10 3.85999076e-46] [-1.61821289e-10 -9.34275649e-11 1.18319658e-30] [-1.61821289e-10 9.34275649e-11 -1.19456462e-47] [ 2.46737135e-28 -1.86855130e-10 -1.18319658e-30] [ 1.61821289e-10 9.34275649e-11 5.91598290e-31] [ 4.80897714e-10 -2.77646424e-10 3.54998652e-47] [-4.42365766e-26 5.55292849e-10 -5.91598290e-30] [-4.80897714e-10 -2.77646424e-10 1.47899572e-30] [-4.80897714e-10 2.77646424e-10 -4.73278632e-30] [ 9.59353649e-26 -5.55292849e-10 1.18319658e-30] [ 4.80897714e-10 2.77646424e-10 -2.36639316e-30] [-9.88400453e-10 -3.95367577e-28 -2.56306880e-09] [ 4.94200226e-10 -8.55979901e-10 -2.56306880e-09] [ 4.94200226e-10 8.55979901e-10 -2.56306880e-09] [-4.94200226e-10 8.55979901e-10 2.56306880e-09] [ 9.88400453e-10 3.92603250e-28 2.56306880e-09] [-4.94200226e-10 -8.55979901e-10 2.56306880e-09] [ 3.06411758e-09 1.00976592e-09 8.36405085e-10] [-2.40654173e-09 2.14872070e-09 8.36405085e-10] [-6.57575852e-10 -3.15848662e-09 8.36405085e-10] [ 6.57575852e-10 -3.15848662e-09 -8.36405085e-10] [-3.06411758e-09 1.00976592e-09 -8.36405085e-10] [ 2.40654173e-09 2.14872070e-09 -8.36405085e-10] [-3.06411758e-09 -1.00976592e-09 -8.36405085e-10] [ 2.40654173e-09 -2.14872070e-09 -8.36405085e-10] [ 6.57575852e-10 3.15848662e-09 -8.36405085e-10] [-6.57575852e-10 3.15848662e-09 8.36405085e-10] [ 3.06411758e-09 -1.00976592e-09 8.36405085e-10] [-2.40654173e-09 -2.14872070e-09 8.36405085e-10]] stress = [-1.57228631e-11 -1.57228631e-11 -9.64431980e-12 1.66767932e-32 -9.62835106e-33 9.41564078e-27] energy per atom = -6.535339189202042 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0