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 16:08:03 -477.058424 0.907840 BFGS: 1 16:08:04 -477.274728 0.793247 BFGS: 2 16:08:04 -477.527439 0.637442 BFGS: 3 16:08:04 -477.629726 0.512750 BFGS: 4 16:08:04 -477.689953 0.340637 BFGS: 5 16:08:04 -477.726516 0.324516 BFGS: 6 16:08:04 -477.746508 0.308997 BFGS: 7 16:08:05 -477.759703 0.290848 BFGS: 8 16:08:05 -477.770861 0.274109 BFGS: 9 16:08:06 -477.788700 0.250723 BFGS: 10 16:08:07 -477.812636 0.225636 BFGS: 11 16:08:08 -477.836495 0.205571 BFGS: 12 16:08:09 -477.859900 0.198308 BFGS: 13 16:08:09 -477.881609 0.218959 BFGS: 14 16:08:10 -477.900708 0.223610 BFGS: 15 16:08:11 -477.916974 0.214185 BFGS: 16 16:08:11 -477.930832 0.192237 BFGS: 17 16:08:12 -477.943091 0.158960 BFGS: 18 16:08:12 -477.954609 0.134943 BFGS: 19 16:08:13 -477.965969 0.138631 BFGS: 20 16:08:13 -477.976975 0.104068 BFGS: 21 16:08:14 -477.982456 0.071908 BFGS: 22 16:08:14 -477.986637 0.073037 BFGS: 23 16:08:14 -477.989047 0.074659 BFGS: 24 16:08:16 -477.992514 0.076561 BFGS: 25 16:08:16 -477.996349 0.076202 BFGS: 26 16:08:17 -477.999423 0.061050 BFGS: 27 16:08:17 -478.000997 0.054189 BFGS: 28 16:08:18 -478.001963 0.049969 BFGS: 29 16:08:18 -478.002898 0.046781 BFGS: 30 16:08:18 -478.003956 0.044019 BFGS: 31 16:08:19 -478.005233 0.041591 BFGS: 32 16:08:19 -478.007045 0.057006 BFGS: 33 16:08:20 -478.009639 0.061421 BFGS: 34 16:08:21 -478.012450 0.057252 BFGS: 35 16:08:21 -478.014275 0.042798 BFGS: 36 16:08:22 -478.015036 0.028030 BFGS: 37 16:08:23 -478.015416 0.022638 BFGS: 38 16:08:23 -478.015715 0.021797 BFGS: 39 16:08:24 -478.015897 0.019880 BFGS: 40 16:08:24 -478.015981 0.018414 BFGS: 41 16:08:25 -478.016040 0.017602 BFGS: 42 16:08:25 -478.016123 0.017073 BFGS: 43 16:08:25 -478.016212 0.017161 BFGS: 44 16:08:26 -478.016270 0.017779 BFGS: 45 16:08:27 -478.016298 0.018296 BFGS: 46 16:08:28 -478.016328 0.018640 BFGS: 47 16:08:28 -478.016398 0.018947 BFGS: 48 16:08:28 -478.016564 0.018916 BFGS: 49 16:08:28 -478.016944 0.026459 BFGS: 50 16:08:28 -478.017649 0.033855 BFGS: 51 16:08:28 -478.018357 0.030824 BFGS: 52 16:08:28 -478.018956 0.016768 BFGS: 53 16:08:28 -478.019112 0.003653 BFGS: 54 16:08:29 -478.019124 0.001887 BFGS: 55 16:08:29 -478.019125 0.001822 BFGS: 56 16:08:29 -478.019125 0.001798 BFGS: 57 16:08:29 -478.019125 0.001691 BFGS: 58 16:08:29 -478.019126 0.001531 BFGS: 59 16:08:30 -478.019128 0.001196 BFGS: 60 16:08:31 -478.019132 0.001397 BFGS: 61 16:08:32 -478.019139 0.001382 BFGS: 62 16:08:32 -478.019146 0.001140 BFGS: 63 16:08:32 -478.019149 0.000345 BFGS: 64 16:08:32 -478.019150 0.000087 BFGS: 65 16:08:32 -478.019150 0.000027 BFGS: 66 16:08:33 -478.019150 0.000012 BFGS: 67 16:08:33 -478.019150 0.000002 BFGS: 68 16:08:33 -478.019150 0.000001 BFGS: 69 16:08:33 -478.019150 0.000000 Minimization converged after 69 steps. Maximum force component: 4.495202855780978e-09 eV/Angstrom Maximum stress component: 1.8326483577969647e-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 7.79917543e-36] [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 7.48626319e-36] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 1.61241550e-35] [7.34737049e-01 1.00000000e+00 1.67948755e-36] [2.65262951e-01 1.00000000e+00 5.00000000e-01] [2.34737049e-01 5.00000000e-01 4.25749360e-37] [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] [2.20726615e-36 3.29211384e-01 9.99927566e-01] [1.52203488e-36 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] [8.54077289e-38 3.81822597e-01 2.50000000e-01] [0.00000000e+00 6.18177403e-01 7.50000000e-01] [5.00000000e-01 8.81822597e-01 2.50000000e-01] [5.00000000e-01 1.18177403e-01 7.50000000e-01] [6.89134460e-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([[14.208218257631337, 1.1721935695538127e-36, 0.0], [-9.159895239110868e-37, 18.02649117189932, 0.0], [0.0, 0.0, 5.364751226754661]]) forces = [[ 3.50259622e-31 -3.33290488e-31 -1.05801063e-30] [ 3.50259622e-31 -4.44387317e-31 0.00000000e+00] [-4.51617703e-68 8.88774634e-31 1.05801063e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.25808852e-68 4.44387317e-31 0.00000000e+00] [-7.00519245e-31 4.44387317e-31 0.00000000e+00] [-5.25389434e-31 2.22193658e-31 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.10647285e-09 -1.73786318e-46 -1.05801063e-30] [ 2.10647285e-09 1.73786318e-46 0.00000000e+00] [-2.10647285e-09 -1.73786318e-46 0.00000000e+00] [ 2.10647285e-09 1.73786318e-46 0.00000000e+00] [ 2.10647285e-09 -1.77754927e-30 3.17403188e-30] [-2.10647285e-09 -1.73786318e-46 2.11602125e-30] [ 2.10647285e-09 -1.77754927e-30 2.11602125e-30] [-2.10647285e-09 -1.73786318e-46 0.00000000e+00] [ 2.18912264e-32 4.08490875e-10 -8.13350151e-10] [-4.37824528e-32 -4.08490875e-10 -8.13350151e-10] [-2.07568605e-47 4.08490875e-10 8.13350151e-10] [ 2.18912264e-32 -4.08490875e-10 8.13350151e-10] [ 4.24142511e-32 4.08490875e-10 -8.13350151e-10] [-3.28368396e-32 -4.08490875e-10 -8.13350151e-10] [-1.09456132e-32 4.08490875e-10 8.13350151e-10] [ 1.09456132e-32 -4.08490875e-10 8.13350151e-10] [-1.06989677e-09 1.42673115e-09 0.00000000e+00] [ 1.06989677e-09 -1.42673115e-09 0.00000000e+00] [ 1.06989677e-09 1.42673115e-09 -8.26570803e-33] [-1.06989677e-09 -1.42673115e-09 0.00000000e+00] [-1.06989677e-09 1.42673115e-09 0.00000000e+00] [ 1.06989677e-09 -1.42673115e-09 0.00000000e+00] [ 1.06989677e-09 1.42673115e-09 -8.26570803e-33] [-1.06989677e-09 -1.42673115e-09 0.00000000e+00] [-1.79483891e-09 -4.42215799e-10 0.00000000e+00] [ 1.79483891e-09 4.42215799e-10 -2.06642701e-33] [ 1.79483891e-09 -4.42215799e-10 3.09964051e-33] [-1.79483891e-09 4.42215799e-10 0.00000000e+00] [-1.79483891e-09 -4.42215799e-10 0.00000000e+00] [ 1.79483891e-09 4.42215799e-10 0.00000000e+00] [ 1.79483891e-09 -4.42215799e-10 0.00000000e+00] [-1.79483891e-09 4.42215799e-10 0.00000000e+00] [ 2.44292234e-09 4.49520286e-09 0.00000000e+00] [-2.44292234e-09 -4.49520286e-09 0.00000000e+00] [-2.44292234e-09 4.49520286e-09 0.00000000e+00] [ 2.44292234e-09 -4.49520286e-09 0.00000000e+00] [ 2.44292234e-09 4.49520286e-09 0.00000000e+00] [-2.44292234e-09 -4.49520286e-09 0.00000000e+00] [-2.44292234e-09 4.49520286e-09 0.00000000e+00] [ 2.44292234e-09 -4.49520286e-09 0.00000000e+00] [ 1.13967398e-46 -2.24285566e-09 1.48782744e-31] [-1.13967398e-46 2.24285566e-09 0.00000000e+00] [ 1.13967398e-46 -2.24285566e-09 3.30628321e-32] [-1.13967398e-46 2.24285566e-09 0.00000000e+00] [-1.57165830e-46 3.09299220e-09 -1.05801063e-30] [ 1.57165830e-46 -3.09299220e-09 1.05801063e-30] [-1.57165830e-46 3.09299220e-09 -5.29005314e-31] [ 1.57165830e-46 -3.09299220e-09 1.05801063e-30] [-2.01454491e-09 -3.99510234e-10 0.00000000e+00] [ 2.01454491e-09 3.99510234e-10 -1.15719912e-31] [ 2.01454491e-09 -3.99510234e-10 0.00000000e+00] [-2.01454491e-09 3.99510234e-10 5.12473898e-31] [-2.01454491e-09 -3.99510234e-10 0.00000000e+00] [ 2.01454491e-09 3.99510234e-10 -3.38894029e-31] [ 2.01454491e-09 -3.99510234e-10 0.00000000e+00] [-2.01454491e-09 3.99510234e-10 1.23985620e-31] [-1.61476530e-09 7.69723235e-10 0.00000000e+00] [ 1.61476530e-09 -7.69723235e-10 1.15719912e-31] [ 1.61476530e-09 7.69723235e-10 0.00000000e+00] [-1.61476530e-09 -7.69723235e-10 -4.62879649e-31] [-1.61476530e-09 7.69723235e-10 0.00000000e+00] [ 1.61476530e-09 -7.69723235e-10 -4.62879649e-31] [ 1.61476530e-09 7.69723235e-10 0.00000000e+00] [-1.61476530e-09 -7.69723235e-10 -9.91884963e-32]] stress = [ 1.82224673e-10 1.83264836e-10 3.64377265e-11 0.00000000e+00 0.00000000e+00 -5.73052156e-48] energy per atom = -6.639154857161952 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0