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 16:31:35 -223.386528 16.749948 BFGS: 1 16:31:36 -229.249016 4.296106 BFGS: 2 16:31:36 -230.612876 3.437335 BFGS: 3 16:31:36 -231.577110 2.519454 BFGS: 4 16:31:36 -232.324374 1.591428 BFGS: 5 16:31:36 -232.922189 1.457082 BFGS: 6 16:31:36 -233.413472 1.539740 BFGS: 7 16:31:36 -233.823165 1.416875 BFGS: 8 16:31:36 -234.158831 1.084208 BFGS: 9 16:31:36 -234.375061 0.729976 BFGS: 10 16:31:36 -234.505165 0.631651 BFGS: 11 16:31:36 -234.577974 0.539621 BFGS: 12 16:31:36 -234.617495 0.492913 BFGS: 13 16:31:36 -234.688003 0.471075 BFGS: 14 16:31:36 -234.753612 0.510856 BFGS: 15 16:31:36 -234.818901 0.503984 BFGS: 16 16:31:36 -234.882329 0.477828 BFGS: 17 16:31:36 -234.942018 0.427510 BFGS: 18 16:31:36 -234.996450 0.370407 BFGS: 19 16:31:36 -235.044522 0.307758 BFGS: 20 16:31:36 -235.085503 0.242557 BFGS: 21 16:31:36 -235.119014 0.263738 BFGS: 22 16:31:36 -235.145066 0.266872 BFGS: 23 16:31:36 -235.164226 0.250663 BFGS: 24 16:31:36 -235.178168 0.215164 BFGS: 25 16:31:36 -235.187834 0.185146 BFGS: 26 16:31:36 -235.201773 0.186392 BFGS: 27 16:31:36 -235.214375 0.222835 BFGS: 28 16:31:36 -235.226373 0.232440 BFGS: 29 16:31:36 -235.235127 0.181745 BFGS: 30 16:31:36 -235.241578 0.096103 BFGS: 31 16:31:36 -235.246216 0.104910 BFGS: 32 16:31:36 -235.249294 0.099227 BFGS: 33 16:31:36 -235.251921 0.089488 BFGS: 34 16:31:36 -235.254893 0.061661 BFGS: 35 16:31:36 -235.256702 0.049299 BFGS: 36 16:31:36 -235.257423 0.049304 BFGS: 37 16:31:36 -235.257621 0.047165 BFGS: 38 16:31:36 -235.257807 0.044580 BFGS: 39 16:31:36 -235.258002 0.042689 BFGS: 40 16:31:36 -235.258240 0.041853 BFGS: 41 16:31:36 -235.258445 0.042584 BFGS: 42 16:31:36 -235.258732 0.044109 BFGS: 43 16:31:36 -235.259354 0.059703 BFGS: 44 16:31:36 -235.260772 0.081896 BFGS: 45 16:31:37 -235.262886 0.093961 BFGS: 46 16:31:37 -235.264942 0.093301 BFGS: 47 16:31:37 -235.266938 0.085217 BFGS: 48 16:31:37 -235.268775 0.072111 BFGS: 49 16:31:37 -235.270330 0.055364 BFGS: 50 16:31:37 -235.271485 0.035786 BFGS: 51 16:31:37 -235.272123 0.013289 BFGS: 52 16:31:37 -235.272209 0.001242 BFGS: 53 16:31:37 -235.272210 0.000581 BFGS: 54 16:31:37 -235.272211 0.000057 BFGS: 55 16:31:37 -235.272211 0.000022 BFGS: 56 16:31:37 -235.272211 0.000005 BFGS: 57 16:31:37 -235.272211 0.000002 BFGS: 58 16:31:37 -235.272211 0.000000 BFGS: 59 16:31:37 -235.272211 0.000000 BFGS: 60 16:31:37 -235.272211 0.000000 BFGS: 61 16:31:37 -235.272211 0.000000 Minimization converged after 61 steps. Maximum force component: 4.9203771901879735e-09 eV/Angstrom Maximum stress component: 1.5723024009878e-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 3.30931846e-34] [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 0.00000000e+00] [4.10167377e-01 2.05083688e-01 0.00000000e+00] [4.13823009e-01 5.86176991e-01 0.00000000e+00] [4.13823009e-01 8.27646018e-01 4.63659589e-35] [1.72353982e-01 5.86176991e-01 6.25701462e-35] [5.86176991e-01 4.13823009e-01 4.38983441e-35] [5.86176991e-01 1.72353982e-01 0.00000000e+00] [8.27646018e-01 4.13823009e-01 4.99873161e-36] [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 8.97713926e-33 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([[12.138905518260366, 6.21489235610248e-18, 1.551381004289617e-36], [-6.069452759130183, 10.512600552952588, 3.8629250145634354e-36], [-2.9894632095653344e-36, -3.783582224790287e-36, 4.499639562367926]]) forces = [[ 4.26117164e-09 -2.46018860e-09 -5.91598290e-31] [ 4.62748082e-25 4.92037719e-09 2.17108392e-45] [-4.26117164e-09 -2.46018860e-09 -5.91598290e-31] [-4.26117164e-09 2.46018860e-09 5.40954085e-46] [ 1.64818625e-25 -4.92037719e-09 -2.95799145e-31] [ 4.26117164e-09 2.46018860e-09 1.63012983e-45] [ 1.61814584e-10 -9.34236934e-11 -5.91598290e-31] [ 1.46018642e-26 1.86847387e-10 8.24451745e-47] [-1.61814584e-10 -9.34236934e-11 -6.19028760e-47] [-1.61814584e-10 9.34236934e-11 -5.91598290e-31] [-1.67716713e-27 -1.86847387e-10 -8.24451745e-47] [ 1.61814584e-10 9.34236934e-11 8.87397435e-31] [ 4.80895123e-10 -2.77644929e-10 -6.10494491e-47] [ 1.52284614e-26 5.55289858e-10 -2.36639316e-30] [-4.80895123e-10 -2.77644929e-10 -1.83968531e-46] [-4.80895123e-10 2.77644929e-10 1.03529701e-30] [ 2.39944577e-26 -5.55289858e-10 -2.45017980e-46] [ 4.80895123e-10 2.77644929e-10 1.83968531e-46] [-9.88398630e-10 -5.03968348e-28 -2.56305816e-09] [ 4.94199315e-10 -8.55978322e-10 -2.56305816e-09] [ 4.94199315e-10 8.55978322e-10 -2.56305816e-09] [-4.94199315e-10 8.55978322e-10 2.56305816e-09] [ 9.88398630e-10 5.03968348e-28 2.56305816e-09] [-4.94199315e-10 -8.55978322e-10 2.56305816e-09] [ 3.06413095e-09 1.00974442e-09 8.36382718e-10] [-2.40652979e-09 2.14874303e-09 8.36382718e-10] [-6.57601158e-10 -3.15848745e-09 8.36382718e-10] [ 6.57601158e-10 -3.15848745e-09 -8.36382718e-10] [-3.06413095e-09 1.00974442e-09 -8.36382718e-10] [ 2.40652979e-09 2.14874303e-09 -8.36382718e-10] [-3.06413095e-09 -1.00974442e-09 -8.36382718e-10] [ 2.40652979e-09 -2.14874303e-09 -8.36382718e-10] [ 6.57601158e-10 3.15848745e-09 -8.36382718e-10] [-6.57601158e-10 3.15848745e-09 8.36382718e-10] [ 3.06413095e-09 -1.00974442e-09 8.36382718e-10] [-2.40652979e-09 -2.14874303e-09 8.36382718e-10]] stress = [-1.57230240e-11 -1.57230240e-11 -9.64393242e-12 -8.75039074e-48 -9.13897100e-48 -1.30285685e-27] energy per atom = -6.535339189202039 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0