element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_148_2f_f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.657845', '0.57703611', '0.047561795', '0.46970065', '0.78912751', '0.81098808', '0.16963188', '0.84328788', '0.9528883', '0.22002874', '0.73366252'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.35366419 0.96576267 0.43546332] [0.56865193 0.10500407 0.27463595] [0.43146933 0.08216445 0.30219319]] spacegroup = 148 cell = [[12.6578, 0, 0], [-6.3289, 10.961976356023, 0], [0, 0, 7.304]] ========================================= Step Time Energy fmax BFGS: 0 10:21:11 -361.164959 0.541210 BFGS: 1 10:21:12 -361.239130 0.409025 BFGS: 2 10:21:12 -361.320982 0.316203 BFGS: 3 10:21:12 -361.383815 0.305499 BFGS: 4 10:21:13 -361.421497 0.202052 BFGS: 5 10:21:13 -361.475923 0.272437 BFGS: 6 10:21:13 -361.546225 0.278441 BFGS: 7 10:21:13 -361.610144 0.280636 BFGS: 8 10:21:14 -361.639484 0.136338 BFGS: 9 10:21:14 -361.646985 0.076271 BFGS: 10 10:21:14 -361.649975 0.064039 BFGS: 11 10:21:14 -361.652666 0.067290 BFGS: 12 10:21:15 -361.653898 0.072553 BFGS: 13 10:21:15 -361.654178 0.073441 BFGS: 14 10:21:15 -361.654327 0.071779 BFGS: 15 10:21:15 -361.654715 0.068170 BFGS: 16 10:21:15 -361.655527 0.061165 BFGS: 17 10:21:16 -361.656998 0.068717 BFGS: 18 10:21:16 -361.658763 0.062620 BFGS: 19 10:21:16 -361.660095 0.034686 BFGS: 20 10:21:17 -361.660963 0.031971 BFGS: 21 10:21:17 -361.662015 0.045892 BFGS: 22 10:21:17 -361.664175 0.081833 BFGS: 23 10:21:18 -361.666469 0.098200 BFGS: 24 10:21:18 -361.668837 0.101850 BFGS: 25 10:21:18 -361.671198 0.097766 BFGS: 26 10:21:18 -361.673456 0.088758 BFGS: 27 10:21:18 -361.675534 0.076701 BFGS: 28 10:21:19 -361.677383 0.062944 BFGS: 29 10:21:19 -361.678981 0.048477 BFGS: 30 10:21:19 -361.680323 0.035942 BFGS: 31 10:21:19 -361.681427 0.033171 BFGS: 32 10:21:20 -361.682333 0.030224 BFGS: 33 10:21:20 -361.683068 0.026917 BFGS: 34 10:21:20 -361.683681 0.024866 BFGS: 35 10:21:21 -361.684265 0.033914 BFGS: 36 10:21:21 -361.684772 0.033046 BFGS: 37 10:21:21 -361.685286 0.019861 BFGS: 38 10:21:21 -361.685482 0.020325 BFGS: 39 10:21:22 -361.685557 0.020847 BFGS: 40 10:21:22 -361.685628 0.020974 BFGS: 41 10:21:22 -361.685759 0.020600 BFGS: 42 10:21:22 -361.685929 0.019348 BFGS: 43 10:21:23 -361.686065 0.017620 BFGS: 44 10:21:23 -361.686132 0.016467 BFGS: 45 10:21:23 -361.686176 0.015967 BFGS: 46 10:21:23 -361.686272 0.015182 BFGS: 47 10:21:24 -361.686480 0.015199 BFGS: 48 10:21:24 -361.686918 0.021289 BFGS: 49 10:21:24 -361.687556 0.021872 BFGS: 50 10:21:25 -361.688064 0.012878 BFGS: 51 10:21:25 -361.688234 0.002972 BFGS: 52 10:21:25 -361.688254 0.000403 BFGS: 53 10:21:25 -361.688255 0.000385 BFGS: 54 10:21:26 -361.688255 0.000186 BFGS: 55 10:21:26 -361.688255 0.000025 BFGS: 56 10:21:26 -361.688255 0.000002 BFGS: 57 10:21:26 -361.688255 0.000001 BFGS: 58 10:21:27 -361.688255 0.000000 BFGS: 59 10:21:27 -361.688255 0.000000 BFGS: 60 10:21:27 -361.688255 0.000000 Minimization converged after 60 steps. Maximum force component: 3.3687423679829475e-09 eV/Angstrom Maximum stress component: 2.6005256001225372e-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', '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'] basis = [[0.35307704 0.95863073 0.41795516] [0.04136927 0.39444631 0.41795516] [0.60555369 0.64692296 0.41795516] [0.01974371 0.29196407 0.75128849] [0.70803593 0.72777964 0.75128849] [0.27222036 0.98025629 0.75128849] [0.68641037 0.6252974 0.08462183] [0.3747026 0.06111297 0.08462183] [0.93888703 0.31358963 0.08462183] [0.64692296 0.04136927 0.58204484] [0.95863073 0.60555369 0.58204484] [0.39444631 0.35307704 0.58204484] [0.31358963 0.3747026 0.91537817] [0.6252974 0.93888703 0.91537817] [0.06111297 0.68641037 0.91537817] [0.98025629 0.70803593 0.24871151] [0.29196407 0.27222036 0.24871151] [0.72777964 0.01974371 0.24871151] [0.57337351 0.10428463 0.27430241] [0.89571537 0.46908888 0.27430241] [0.53091112 0.42662649 0.27430241] [0.24004018 0.43761797 0.60763575] [0.56238203 0.80242221 0.60763575] [0.19757779 0.75995982 0.60763575] [0.90670685 0.7709513 0.94096908] [0.2290487 0.13575555 0.94096908] [0.86424445 0.09329315 0.94096908] [0.42662649 0.89571537 0.72569759] [0.10428463 0.53091112 0.72569759] [0.46908888 0.57337351 0.72569759] [0.09329315 0.2290487 0.05903092] [0.7709513 0.86424445 0.05903092] [0.13575555 0.90670685 0.05903092] [0.75995982 0.56238203 0.39236425] [0.43761797 0.19757779 0.39236425] [0.80242221 0.24004018 0.39236425] [0.43469278 0.08040153 0.29231091] [0.91959847 0.35429125 0.29231091] [0.64570875 0.56530722 0.29231091] [0.10135945 0.41373486 0.62564425] [0.58626514 0.68762458 0.62564425] [0.31237542 0.89864055 0.62564425] [0.76802611 0.7470682 0.95897758] [0.2529318 0.02095791 0.95897758] [0.97904209 0.23197389 0.95897758] [0.56530722 0.91959847 0.70768909] [0.08040153 0.64570875 0.70768909] [0.35429125 0.43469278 0.70768909] [0.23197389 0.2529318 0.04102242] [0.7470682 0.97904209 0.04102242] [0.02095791 0.76802611 0.04102242] [0.89864055 0.58626514 0.37435575] [0.41373486 0.31237542 0.37435575] [0.68762458 0.10135945 0.37435575]] cellpar = Cell([[12.70990661825512, -2.144598526672064e-12, -3.1768021476046928e-18], [-6.354953309125703, 11.007102011137974, -1.003423358704723e-17], [-1.8316505629718062e-18, 5.86484001301605e-16, 7.183910581665453]]) forces = [[ 7.81196018e-10 -1.01626728e-09 1.53718437e-10] [ 4.89515274e-10 1.18466924e-09 1.53718437e-10] [-1.27071129e-09 -1.68401956e-10 1.53718437e-10] [ 7.81196018e-10 -1.01626728e-09 1.53718437e-10] [ 4.89515274e-10 1.18466924e-09 1.53718437e-10] [-1.27071129e-09 -1.68401956e-10 1.53718437e-10] [ 7.81196018e-10 -1.01626728e-09 1.53718437e-10] [ 4.89515274e-10 1.18466924e-09 1.53718437e-10] [-1.27071129e-09 -1.68401956e-10 1.53718437e-10] [-7.81196018e-10 1.01626728e-09 -1.53718437e-10] [-4.89515274e-10 -1.18466924e-09 -1.53718437e-10] [ 1.27071129e-09 1.68401956e-10 -1.53718437e-10] [-7.81196018e-10 1.01626728e-09 -1.53718437e-10] [-4.89515274e-10 -1.18466924e-09 -1.53718437e-10] [ 1.27071129e-09 1.68401956e-10 -1.53718437e-10] [-7.81196018e-10 1.01626728e-09 -1.53718437e-10] [-4.89515274e-10 -1.18466924e-09 -1.53718437e-10] [ 1.27071129e-09 1.68401956e-10 -1.53718437e-10] [-2.30000663e-09 8.85262582e-10 3.70751279e-10] [ 3.83343432e-10 -2.43449546e-09 3.70751279e-10] [ 1.91666320e-09 1.54923288e-09 3.70751279e-10] [-2.30000663e-09 8.85262582e-10 3.70751279e-10] [ 3.83343432e-10 -2.43449546e-09 3.70751279e-10] [ 1.91666320e-09 1.54923288e-09 3.70751279e-10] [-2.30000663e-09 8.85262582e-10 3.70751279e-10] [ 3.83343432e-10 -2.43449546e-09 3.70751279e-10] [ 1.91666320e-09 1.54923288e-09 3.70751279e-10] [ 2.30000663e-09 -8.85262582e-10 -3.70751279e-10] [-3.83343432e-10 2.43449546e-09 -3.70751279e-10] [-1.91666320e-09 -1.54923288e-09 -3.70751279e-10] [ 2.30000663e-09 -8.85262582e-10 -3.70751279e-10] [-3.83343432e-10 2.43449546e-09 -3.70751279e-10] [-1.91666320e-09 -1.54923288e-09 -3.70751279e-10] [ 2.30000663e-09 -8.85262582e-10 -3.70751279e-10] [-3.83343432e-10 2.43449546e-09 -3.70751279e-10] [-1.91666320e-09 -1.54923288e-09 -3.70751279e-10] [-8.35061216e-10 -3.36874237e-09 -2.33496837e-09] [ 3.33494708e-09 9.61186957e-10 -2.33496837e-09] [-2.49988586e-09 2.40755541e-09 -2.33496837e-09] [-8.35061216e-10 -3.36874237e-09 -2.33496837e-09] [ 3.33494708e-09 9.61186957e-10 -2.33496837e-09] [-2.49988586e-09 2.40755541e-09 -2.33496837e-09] [-8.35061216e-10 -3.36874237e-09 -2.33496837e-09] [ 3.33494708e-09 9.61186957e-10 -2.33496837e-09] [-2.49988586e-09 2.40755541e-09 -2.33496837e-09] [ 8.35061216e-10 3.36874237e-09 2.33496837e-09] [-3.33494708e-09 -9.61186957e-10 2.33496837e-09] [ 2.49988586e-09 -2.40755541e-09 2.33496837e-09] [ 8.35061216e-10 3.36874237e-09 2.33496837e-09] [-3.33494708e-09 -9.61186957e-10 2.33496837e-09] [ 2.49988586e-09 -2.40755541e-09 2.33496837e-09] [ 8.35061216e-10 3.36874237e-09 2.33496837e-09] [-3.33494708e-09 -9.61186957e-10 2.33496837e-09] [ 2.49988586e-09 -2.40755541e-09 2.33496837e-09]] stress = [-2.60052560e-11 -2.60052560e-11 -1.64725723e-11 1.40661297e-27 -2.52890772e-28 6.39045504e-27] energy per atom = -6.697930649329655 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0