element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC72_63_def3g_2c2g Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'x4', 'y5', 'z5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.1001', '1.2709342', '0.37459309', '0.38053741', '0.72420645', '0.73276095', '0.32844391', '0.9994081', '0.40656221', '0.93327103', '0.59187686', '0.27839884', '0.22975944', '0.876952', '0.29368312', '0.95204216', '0.7059022', '0.28869502'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.73276095 0. 0. ] [0. 0.32844391 0.9994081 ] [0.40656221 0.93327103 0.25 ] [0.59187686 0.27839884 0.25 ] [0.22975944 0.876952 0.25 ] [0. 0.38053741 0.25 ] [0. 0.72420645 0.25 ] [0.29368312 0.95204216 0.25 ] [0.7059022 0.28869502 0.25 ]] spacegroup = 63 cell = [[14.1001, 0, 0], [0, 17.9203, 0], [0, 0, 5.2818]] ========================================= Step Time Energy fmax BFGS: 0 14:16:32 -477.058424 0.907840 BFGS: 1 14:16:32 -477.274728 0.793247 BFGS: 2 14:16:33 -477.527439 0.637442 BFGS: 3 14:16:33 -477.629726 0.512750 BFGS: 4 14:16:33 -477.689953 0.340637 BFGS: 5 14:16:33 -477.726516 0.324516 BFGS: 6 14:16:33 -477.746508 0.308997 BFGS: 7 14:16:33 -477.759703 0.290848 BFGS: 8 14:16:33 -477.770861 0.274109 BFGS: 9 14:16:33 -477.788700 0.250723 BFGS: 10 14:16:33 -477.812636 0.225636 BFGS: 11 14:16:33 -477.836495 0.205571 BFGS: 12 14:16:33 -477.859900 0.198308 BFGS: 13 14:16:33 -477.881609 0.218959 BFGS: 14 14:16:33 -477.900708 0.223610 BFGS: 15 14:16:33 -477.916974 0.214185 BFGS: 16 14:16:33 -477.930832 0.192237 BFGS: 17 14:16:33 -477.943091 0.158960 BFGS: 18 14:16:33 -477.954609 0.134943 BFGS: 19 14:16:33 -477.965969 0.138631 BFGS: 20 14:16:33 -477.976975 0.104068 BFGS: 21 14:16:34 -477.982456 0.071908 BFGS: 22 14:16:34 -477.986637 0.073037 BFGS: 23 14:16:34 -477.989047 0.074659 BFGS: 24 14:16:34 -477.992514 0.076561 BFGS: 25 14:16:34 -477.996349 0.076202 BFGS: 26 14:16:34 -477.999423 0.061050 BFGS: 27 14:16:34 -478.000997 0.054189 BFGS: 28 14:16:34 -478.001963 0.049969 BFGS: 29 14:16:34 -478.002898 0.046781 BFGS: 30 14:16:34 -478.003956 0.044019 BFGS: 31 14:16:34 -478.005233 0.041591 BFGS: 32 14:16:34 -478.007045 0.057006 BFGS: 33 14:16:34 -478.009639 0.061421 BFGS: 34 14:16:34 -478.012450 0.057252 BFGS: 35 14:16:35 -478.014275 0.042798 BFGS: 36 14:16:35 -478.015036 0.028030 BFGS: 37 14:16:35 -478.015416 0.022638 BFGS: 38 14:16:35 -478.015715 0.021797 BFGS: 39 14:16:35 -478.015897 0.019880 BFGS: 40 14:16:35 -478.015981 0.018414 BFGS: 41 14:16:35 -478.016040 0.017602 BFGS: 42 14:16:35 -478.016123 0.017073 BFGS: 43 14:16:35 -478.016212 0.017161 BFGS: 44 14:16:35 -478.016270 0.017779 BFGS: 45 14:16:35 -478.016298 0.018296 BFGS: 46 14:16:35 -478.016328 0.018640 BFGS: 47 14:16:36 -478.016398 0.018947 BFGS: 48 14:16:36 -478.016564 0.018916 BFGS: 49 14:16:36 -478.016944 0.026459 BFGS: 50 14:16:36 -478.017649 0.033855 BFGS: 51 14:16:36 -478.018357 0.030824 BFGS: 52 14:16:36 -478.018956 0.016768 BFGS: 53 14:16:36 -478.019112 0.003653 BFGS: 54 14:16:36 -478.019124 0.001887 BFGS: 55 14:16:37 -478.019125 0.001822 BFGS: 56 14:16:37 -478.019125 0.001798 BFGS: 57 14:16:37 -478.019125 0.001691 BFGS: 58 14:16:37 -478.019126 0.001531 BFGS: 59 14:16:37 -478.019128 0.001196 BFGS: 60 14:16:37 -478.019132 0.001397 BFGS: 61 14:16:37 -478.019139 0.001382 BFGS: 62 14:16:37 -478.019146 0.001140 BFGS: 63 14:16:37 -478.019149 0.000345 BFGS: 64 14:16:37 -478.019150 0.000087 BFGS: 65 14:16:37 -478.019150 0.000027 BFGS: 66 14:16:38 -478.019150 0.000012 BFGS: 67 14:16:38 -478.019150 0.000002 BFGS: 68 14:16:38 -478.019150 0.000001 BFGS: 69 14:16:38 -478.019150 0.000000 Minimization converged after 69 steps. Maximum force component: 4.495163689628018e-09 eV/Angstrom Maximum stress component: 1.832644498802637e-10 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [7.34737049e-01 1.00000000e+00 1.71273774e-36] [2.65262951e-01 1.00000000e+00 5.00000000e-01] [2.34737049e-01 5.00000000e-01 2.30617441e-36] [7.65262951e-01 5.00000000e-01 5.00000000e-01] [2.65262951e-01 1.00000000e+00 0.00000000e+00] [7.34737049e-01 1.00000000e+00 5.00000000e-01] [7.65262951e-01 5.00000000e-01 0.00000000e+00] [2.34737049e-01 5.00000000e-01 5.00000000e-01] [3.20333690e-37 3.29211384e-01 9.99927566e-01] [2.14349788e-37 6.70788616e-01 4.99927566e-01] [0.00000000e+00 3.29211384e-01 5.00072434e-01] [0.00000000e+00 6.70788616e-01 7.24338568e-05] [5.00000000e-01 8.29211384e-01 9.99927566e-01] [5.00000000e-01 1.70788616e-01 4.99927566e-01] [5.00000000e-01 8.29211384e-01 5.00072434e-01] [5.00000000e-01 1.70788616e-01 7.24338568e-05] [4.07632934e-01 9.36566725e-01 2.50000000e-01] [5.92367066e-01 6.34332746e-02 7.50000000e-01] [5.92367066e-01 9.36566725e-01 2.50000000e-01] [4.07632934e-01 6.34332746e-02 7.50000000e-01] [9.07632934e-01 4.36566725e-01 2.50000000e-01] [9.23670661e-02 5.63433275e-01 7.50000000e-01] [9.23670661e-02 4.36566725e-01 2.50000000e-01] [9.07632934e-01 5.63433275e-01 7.50000000e-01] [5.91908879e-01 2.78139157e-01 2.50000000e-01] [4.08091121e-01 7.21860843e-01 7.50000000e-01] [4.08091121e-01 2.78139157e-01 2.50000000e-01] [5.91908879e-01 7.21860843e-01 7.50000000e-01] [9.19088794e-02 7.78139157e-01 2.50000000e-01] [9.08091121e-01 2.21860843e-01 7.50000000e-01] [9.08091121e-01 7.78139157e-01 2.50000000e-01] [9.19088794e-02 2.21860843e-01 7.50000000e-01] [2.26905764e-01 8.78564704e-01 2.50000000e-01] [7.73094236e-01 1.21435296e-01 7.50000000e-01] [7.73094236e-01 8.78564704e-01 2.50000000e-01] [2.26905764e-01 1.21435296e-01 7.50000000e-01] [7.26905764e-01 3.78564704e-01 2.50000000e-01] [2.73094236e-01 6.21435296e-01 7.50000000e-01] [2.73094236e-01 3.78564704e-01 2.50000000e-01] [7.26905764e-01 6.21435296e-01 7.50000000e-01] [0.00000000e+00 3.81822597e-01 2.50000000e-01] [1.50770926e-37 6.18177403e-01 7.50000000e-01] [5.00000000e-01 8.81822597e-01 2.50000000e-01] [5.00000000e-01 1.18177403e-01 7.50000000e-01] [8.18437942e-37 7.23458231e-01 2.50000000e-01] [0.00000000e+00 2.76541769e-01 7.50000000e-01] [5.00000000e-01 2.23458231e-01 2.50000000e-01] [5.00000000e-01 7.76541769e-01 7.50000000e-01] [2.94121374e-01 9.52595070e-01 2.50000000e-01] [7.05878626e-01 4.74049299e-02 7.50000000e-01] [7.05878626e-01 9.52595070e-01 2.50000000e-01] [2.94121374e-01 4.74049299e-02 7.50000000e-01] [7.94121374e-01 4.52595070e-01 2.50000000e-01] [2.05878626e-01 5.47404930e-01 7.50000000e-01] [2.05878626e-01 4.52595070e-01 2.50000000e-01] [7.94121374e-01 5.47404930e-01 7.50000000e-01] [7.06179651e-01 2.89177587e-01 2.50000000e-01] [2.93820349e-01 7.10822413e-01 7.50000000e-01] [2.93820349e-01 2.89177587e-01 2.50000000e-01] [7.06179651e-01 7.10822413e-01 7.50000000e-01] [2.06179651e-01 7.89177587e-01 2.50000000e-01] [7.93820349e-01 2.10822413e-01 7.50000000e-01] [7.93820349e-01 7.89177587e-01 2.50000000e-01] [2.06179651e-01 2.10822413e-01 7.50000000e-01]] cellpar = Cell([[14.208218257631346, -1.8879564998361124e-37, 0.0], [-9.827265393214787e-37, 18.02649117189931, 0.0], [0.0, 0.0, 5.364751226754661]]) forces = [[ 1.40103849e-30 1.77754927e-30 -6.34806376e-30] [ 3.50259622e-30 -2.66632390e-30 4.23204251e-30] [ 2.10155773e-30 -8.88774634e-31 8.19958236e-30] [ 7.00519245e-30 -8.88774634e-31 -2.11602125e-30] [ 5.25389434e-31 -7.33239073e-30 6.34806376e-30] [ 7.00519245e-31 2.22193658e-30 7.40607439e-30] [-2.80207698e-30 7.11019707e-30 -8.46408502e-30] [-1.40103849e-30 2.22193658e-30 8.46408502e-30] [-2.10648408e-09 2.79904928e-47 0.00000000e+00] [ 2.10648408e-09 -2.79904928e-47 0.00000000e+00] [-2.10648408e-09 2.79904928e-47 0.00000000e+00] [ 2.10648408e-09 -2.79904928e-47 0.00000000e+00] [ 2.10648408e-09 -2.79904928e-47 0.00000000e+00] [-2.10648408e-09 2.79904928e-47 0.00000000e+00] [ 2.10648408e-09 -2.79904928e-47 0.00000000e+00] [-2.10648408e-09 2.79904928e-47 0.00000000e+00] [-2.22682510e-47 4.08474194e-10 -8.13365259e-10] [ 2.22682510e-47 -4.08474194e-10 -8.13365259e-10] [-2.22682510e-47 4.08474194e-10 8.13365259e-10] [ 2.22682510e-47 -4.08474194e-10 8.13365259e-10] [ 1.09456132e-32 4.08474194e-10 -8.13365259e-10] [-5.47280660e-33 -4.08474194e-10 -8.13365259e-10] [ 1.09456132e-32 4.08474194e-10 8.13365259e-10] [-2.73640330e-33 -4.08474194e-10 8.13365259e-10] [-1.06993859e-09 1.42673633e-09 -8.26570803e-33] [ 1.06993859e-09 -1.42673633e-09 9.29892153e-33] [ 1.06993859e-09 1.42673633e-09 0.00000000e+00] [-1.06993859e-09 -1.42673633e-09 6.19928102e-33] [-1.06993859e-09 1.42673633e-09 -8.26570803e-33] [ 1.06993859e-09 -1.42673633e-09 8.26570803e-33] [ 1.06993859e-09 1.42673633e-09 0.00000000e+00] [-1.06993859e-09 -1.42673633e-09 8.26570803e-33] [-1.79477934e-09 -4.42175012e-10 0.00000000e+00] [ 1.79477934e-09 4.42175012e-10 -4.13285401e-33] [ 1.79477934e-09 -4.42175012e-10 4.13285401e-33] [-1.79477934e-09 4.42175012e-10 0.00000000e+00] [-1.79477934e-09 -4.42175012e-10 0.00000000e+00] [ 1.79477934e-09 4.42175012e-10 -4.13285401e-33] [ 1.79477934e-09 -4.42175012e-10 4.13285401e-33] [-1.79477934e-09 4.42175012e-10 0.00000000e+00] [ 2.44289273e-09 4.49516369e-09 0.00000000e+00] [-2.44289273e-09 -4.49516369e-09 0.00000000e+00] [-2.44289273e-09 4.49516369e-09 0.00000000e+00] [ 2.44289273e-09 -4.49516369e-09 0.00000000e+00] [ 2.44289273e-09 4.49516369e-09 0.00000000e+00] [-2.44289273e-09 -4.49516369e-09 0.00000000e+00] [-2.44289273e-09 4.49516369e-09 0.00000000e+00] [ 2.44289273e-09 -4.49516369e-09 0.00000000e+00] [-1.40103849e-30 -2.24289689e-09 -2.11602125e-30] [ 1.40103849e-30 2.24289689e-09 7.93507970e-31] [-1.40103849e-30 -2.24289689e-09 -2.11602125e-30] [ 1.40103849e-30 2.24289689e-09 1.05801063e-30] [-1.68609511e-46 3.09286230e-09 0.00000000e+00] [ 1.68609511e-46 -3.09286230e-09 0.00000000e+00] [-1.68609511e-46 3.09286230e-09 0.00000000e+00] [ 1.68609511e-46 -3.09286230e-09 0.00000000e+00] [-2.01450737e-09 -3.99412350e-10 0.00000000e+00] [ 2.01450737e-09 3.99412350e-10 2.97565489e-31] [ 2.01450737e-09 -3.99412350e-10 0.00000000e+00] [-2.01450737e-09 3.99412350e-10 1.65314161e-32] [-2.01450737e-09 -3.99412350e-10 0.00000000e+00] [ 2.01450737e-09 3.99412350e-10 -1.65314161e-32] [ 2.01450737e-09 -3.99412350e-10 0.00000000e+00] [-2.01450737e-09 3.99412350e-10 4.00886839e-31] [-1.61478394e-09 7.69728838e-10 0.00000000e+00] [ 1.61478394e-09 -7.69728838e-10 3.30628321e-31] [ 1.61478394e-09 7.69728838e-10 0.00000000e+00] [-1.61478394e-09 -7.69728838e-10 -3.30628321e-31] [-1.61478394e-09 7.69728838e-10 0.00000000e+00] [ 1.61478394e-09 -7.69728838e-10 1.40517036e-31] [ 1.61478394e-09 7.69728838e-10 0.00000000e+00] [-1.61478394e-09 -7.69728838e-10 3.30628321e-31]] stress = [ 1.82224658e-10 1.83264450e-10 3.64383141e-11 0.00000000e+00 0.00000000e+00 -6.14800191e-48] energy per atom = -6.6391548571619605 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0