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 10:10:51 -223.386528 16.749948 BFGS: 1 10:10:51 -229.249016 4.296106 BFGS: 2 10:10:51 -230.612876 3.437335 BFGS: 3 10:10:51 -231.577110 2.519454 BFGS: 4 10:10:52 -232.324374 1.591428 BFGS: 5 10:10:52 -232.922189 1.457082 BFGS: 6 10:10:52 -233.413472 1.539740 BFGS: 7 10:10:52 -233.823165 1.416875 BFGS: 8 10:10:52 -234.158831 1.084208 BFGS: 9 10:10:53 -234.375061 0.729976 BFGS: 10 10:10:53 -234.505165 0.631651 BFGS: 11 10:10:53 -234.577974 0.539621 BFGS: 12 10:10:53 -234.617495 0.492913 BFGS: 13 10:10:53 -234.688003 0.471075 BFGS: 14 10:10:53 -234.753612 0.510856 BFGS: 15 10:10:54 -234.818901 0.503984 BFGS: 16 10:10:54 -234.882329 0.477828 BFGS: 17 10:10:54 -234.942018 0.427510 BFGS: 18 10:10:54 -234.996450 0.370407 BFGS: 19 10:10:54 -235.044522 0.307758 BFGS: 20 10:10:55 -235.085503 0.242557 BFGS: 21 10:10:55 -235.119014 0.263738 BFGS: 22 10:10:55 -235.145066 0.266872 BFGS: 23 10:10:55 -235.164226 0.250663 BFGS: 24 10:10:55 -235.178168 0.215164 BFGS: 25 10:10:56 -235.187834 0.185146 BFGS: 26 10:10:56 -235.201773 0.186392 BFGS: 27 10:10:56 -235.214375 0.222835 BFGS: 28 10:10:56 -235.226373 0.232440 BFGS: 29 10:10:56 -235.235127 0.181745 BFGS: 30 10:10:57 -235.241578 0.096103 BFGS: 31 10:10:57 -235.246216 0.104910 BFGS: 32 10:10:57 -235.249294 0.099227 BFGS: 33 10:10:57 -235.251921 0.089488 BFGS: 34 10:10:57 -235.254893 0.061661 BFGS: 35 10:10:57 -235.256702 0.049299 BFGS: 36 10:10:58 -235.257423 0.049304 BFGS: 37 10:10:58 -235.257621 0.047165 BFGS: 38 10:10:58 -235.257807 0.044580 BFGS: 39 10:10:58 -235.258002 0.042689 BFGS: 40 10:10:58 -235.258240 0.041853 BFGS: 41 10:10:58 -235.258445 0.042584 BFGS: 42 10:10:59 -235.258732 0.044109 BFGS: 43 10:10:59 -235.259354 0.059703 BFGS: 44 10:10:59 -235.260772 0.081896 BFGS: 45 10:10:59 -235.262886 0.093961 BFGS: 46 10:10:59 -235.264942 0.093301 BFGS: 47 10:11:00 -235.266938 0.085217 BFGS: 48 10:11:00 -235.268775 0.072111 BFGS: 49 10:11:00 -235.270330 0.055364 BFGS: 50 10:11:00 -235.271485 0.035786 BFGS: 51 10:11:01 -235.272123 0.013289 BFGS: 52 10:11:01 -235.272209 0.001242 BFGS: 53 10:11:01 -235.272210 0.000581 BFGS: 54 10:11:01 -235.272211 0.000057 BFGS: 55 10:11:01 -235.272211 0.000022 BFGS: 56 10:11:01 -235.272211 0.000005 BFGS: 57 10:11:02 -235.272211 0.000002 BFGS: 58 10:11:02 -235.272211 0.000000 BFGS: 59 10:11:02 -235.272211 0.000000 BFGS: 60 10:11:02 -235.272211 0.000000 BFGS: 61 10:11:03 -235.272211 0.000000 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