element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_120_ehi_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2025', '0.84391081', '0.75058335', '0.35573744', '0.68538494', '0.00035552703', '0.2502278', '0.14458054', '0.35501096', '0.18755014'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[7.5058335e-01 2.5058335e-01 0.0000000e+00] [8.5573744e-01 8.5573744e-01 2.5000000e-01] [1.8538494e-01 3.5552703e-04 5.0022780e-01] [6.4458054e-01 3.5501096e-01 4.3755014e-01]] spacegroup = 120 cell = [[10.2025, 0, 0], [0, 10.2025, 0], [0, 0, 8.61]] ========================================= Step Time Energy fmax BFGS: 0 19:23:25 -317.394381 0.9357 BFGS: 1 19:23:25 -317.548889 0.5912 BFGS: 2 19:23:25 -317.589990 0.5294 BFGS: 3 19:23:25 -317.619018 0.4837 BFGS: 4 19:23:25 -317.656132 0.4273 BFGS: 5 19:23:25 -317.685784 0.3903 BFGS: 6 19:23:25 -317.722386 0.3564 BFGS: 7 19:23:25 -317.760824 0.3366 BFGS: 8 19:23:25 -317.800867 0.3391 BFGS: 9 19:23:25 -317.841683 0.3305 BFGS: 10 19:23:25 -317.882251 0.3085 BFGS: 11 19:23:25 -317.920808 0.2789 BFGS: 12 19:23:25 -317.956143 0.2439 BFGS: 13 19:23:25 -317.987300 0.2161 BFGS: 14 19:23:25 -318.013437 0.1825 BFGS: 15 19:23:25 -318.033832 0.1414 BFGS: 16 19:23:25 -318.047880 0.0938 BFGS: 17 19:23:25 -318.055110 0.0424 BFGS: 18 19:23:25 -318.056494 0.0408 BFGS: 19 19:23:25 -318.057879 0.0446 BFGS: 20 19:23:25 -318.062640 0.0874 BFGS: 21 19:23:25 -318.072201 0.1736 BFGS: 22 19:23:25 -318.099659 0.3474 BFGS: 23 19:23:25 -318.130695 0.4759 BFGS: 24 19:23:25 -318.164426 0.5793 BFGS: 25 19:23:26 -318.200267 0.6622 BFGS: 26 19:23:26 -318.239146 0.7233 BFGS: 27 19:23:26 -318.278300 0.7550 BFGS: 28 19:23:26 -318.316266 0.7629 BFGS: 29 19:23:26 -318.355917 0.7576 BFGS: 30 19:23:26 -318.398114 0.7445 BFGS: 31 19:23:26 -318.443024 0.7266 BFGS: 32 19:23:26 -318.490568 0.7054 BFGS: 33 19:23:26 -318.540568 0.6817 BFGS: 34 19:23:26 -318.592806 0.6560 BFGS: 35 19:23:26 -318.647036 0.6286 BFGS: 36 19:23:26 -318.702583 0.6071 BFGS: 37 19:23:26 -318.759099 0.5938 BFGS: 38 19:23:26 -318.816282 0.5769 BFGS: 39 19:23:26 -318.874088 0.5565 BFGS: 40 19:23:26 -318.932296 0.5324 BFGS: 41 19:23:26 -318.990562 0.5045 BFGS: 42 19:23:26 -319.048473 0.4726 BFGS: 43 19:23:26 -319.105557 0.4364 BFGS: 44 19:23:26 -319.161289 0.3957 BFGS: 45 19:23:26 -319.215080 0.3503 BFGS: 46 19:23:26 -319.266275 0.2996 BFGS: 47 19:23:26 -319.314144 0.2507 BFGS: 48 19:23:26 -319.357877 0.2457 BFGS: 49 19:23:26 -319.396607 0.2408 BFGS: 50 19:23:26 -319.429552 0.2364 BFGS: 51 19:23:26 -319.456887 0.2343 BFGS: 52 19:23:26 -319.476541 0.2360 BFGS: 53 19:23:26 -319.525852 0.2612 BFGS: 54 19:23:26 -319.587222 0.3062 BFGS: 55 19:23:26 -319.652376 0.3541 BFGS: 56 19:23:26 -319.716899 0.4013 BFGS: 57 19:23:26 -319.781976 0.4451 BFGS: 58 19:23:26 -319.863571 0.4440 BFGS: 59 19:23:26 -319.989267 0.3456 BFGS: 60 19:23:26 -320.080704 0.1862 BFGS: 61 19:23:26 -320.102047 0.1708 BFGS: 62 19:23:26 -320.119339 0.1436 BFGS: 63 19:23:26 -320.134439 0.1258 BFGS: 64 19:23:26 -320.147628 0.1052 BFGS: 65 19:23:26 -320.159168 0.0941 BFGS: 66 19:23:26 -320.168699 0.0819 BFGS: 67 19:23:26 -320.176278 0.0687 BFGS: 68 19:23:26 -320.181584 0.0509 BFGS: 69 19:23:26 -320.184399 0.0331 BFGS: 70 19:23:26 -320.185136 0.0385 BFGS: 71 19:23:26 -320.186452 0.0331 BFGS: 72 19:23:26 -320.187274 0.0230 BFGS: 73 19:23:26 -320.187437 0.0253 BFGS: 74 19:23:26 -320.187520 0.0292 BFGS: 75 19:23:26 -320.187587 0.0312 BFGS: 76 19:23:26 -320.187654 0.0313 BFGS: 77 19:23:26 -320.187749 0.0298 BFGS: 78 19:23:26 -320.187922 0.0261 BFGS: 79 19:23:26 -320.188252 0.0360 BFGS: 80 19:23:26 -320.188843 0.0465 BFGS: 81 19:23:26 -320.189720 0.0513 BFGS: 82 19:23:26 -320.190617 0.0421 BFGS: 83 19:23:26 -320.191119 0.0219 BFGS: 84 19:23:26 -320.191250 0.0071 BFGS: 85 19:23:26 -320.191267 0.0018 BFGS: 86 19:23:26 -320.191269 0.0003 BFGS: 87 19:23:26 -320.191269 0.0001 BFGS: 88 19:23:26 -320.191269 0.0000 BFGS: 89 19:23:26 -320.191269 0.0000 BFGS: 90 19:23:26 -320.191269 0.0000 BFGS: 91 19:23:26 -320.191269 0.0000 BFGS: 92 19:23:26 -320.191269 0.0000 BFGS: 93 19:23:26 -320.191269 0.0000 Minimization converged after 93 steps. Maximum force component: 2.6508566028024547e-09 eV/Angstrom Maximum stress component: 1.1716976544723325e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.09238136e-01 3.09238136e-01 3.65266548e-34] [1.90761864e-01 6.90761864e-01 0.00000000e+00] [3.09238136e-01 1.90761864e-01 2.37423256e-33] [6.90761864e-01 8.09238136e-01 1.53411950e-32] [8.09238136e-01 6.90761864e-01 5.00000000e-01] [1.90761864e-01 3.09238136e-01 5.00000000e-01] [3.09238136e-01 8.09238136e-01 5.00000000e-01] [6.90761864e-01 1.90761864e-01 5.00000000e-01] [8.36016219e-01 8.36016219e-01 2.50000000e-01] [1.63983781e-01 1.63983781e-01 2.50000000e-01] [8.36016219e-01 1.63983781e-01 7.50000000e-01] [1.63983781e-01 8.36016219e-01 7.50000000e-01] [3.36016219e-01 3.36016219e-01 7.50000000e-01] [6.63983781e-01 6.63983781e-01 7.50000000e-01] [3.36016219e-01 6.63983781e-01 2.50000000e-01] [6.63983781e-01 3.36016219e-01 2.50000000e-01] [1.78009405e-01 4.21533057e-02 5.35876077e-01] [8.21990595e-01 9.57846694e-01 5.35876077e-01] [4.21533057e-02 8.21990595e-01 4.64123923e-01] [9.57846694e-01 1.78009405e-01 4.64123923e-01] [1.78009405e-01 9.57846694e-01 3.58760769e-02] [8.21990595e-01 4.21533057e-02 3.58760769e-02] [4.21533057e-02 1.78009405e-01 9.64123923e-01] [9.57846694e-01 8.21990595e-01 9.64123923e-01] [6.78009405e-01 5.42153306e-01 3.58760769e-02] [3.21990595e-01 4.57846694e-01 3.58760769e-02] [5.42153306e-01 3.21990595e-01 9.64123923e-01] [4.57846694e-01 6.78009405e-01 9.64123923e-01] [6.78009405e-01 4.57846694e-01 5.35876077e-01] [3.21990595e-01 5.42153306e-01 5.35876077e-01] [5.42153306e-01 6.78009405e-01 4.64123923e-01] [4.57846694e-01 3.21990595e-01 4.64123923e-01] [6.19988908e-01 3.28904540e-01 4.37263152e-01] [3.80011092e-01 6.71095460e-01 4.37263152e-01] [3.28904540e-01 3.80011092e-01 5.62736848e-01] [6.71095460e-01 6.19988908e-01 5.62736848e-01] [6.19988908e-01 6.71095460e-01 9.37263152e-01] [3.80011092e-01 3.28904540e-01 9.37263152e-01] [3.28904540e-01 6.19988908e-01 6.27368481e-02] [6.71095460e-01 3.80011092e-01 6.27368481e-02] [1.19988908e-01 8.28904540e-01 9.37263152e-01] [8.80011092e-01 1.71095460e-01 9.37263152e-01] [8.28904540e-01 8.80011092e-01 6.27368481e-02] [1.71095460e-01 1.19988908e-01 6.27368481e-02] [1.19988908e-01 1.71095460e-01 4.37263152e-01] [8.80011092e-01 8.28904540e-01 4.37263152e-01] [8.28904540e-01 1.19988908e-01 5.62736848e-01] [1.71095460e-01 8.80011092e-01 5.62736848e-01]] cellpar = Cell([[9.985204030764454, 3.243790034340237e-36, 3.097059725997253e-41], [4.1375779381384576e-36, 9.985204030764454, -5.499819775586327e-17], [3.0135279511293886e-37, -1.7850096130185753e-15, 8.436271888110058]]) forces = [[ 2.50203657e-10 2.50203657e-10 -1.37811408e-27] [-2.50203657e-10 -2.50203657e-10 1.37847802e-27] [ 2.50203657e-10 -2.50203657e-10 1.37749017e-27] [-2.50203657e-10 2.50203657e-10 -1.37811408e-27] [ 2.50203657e-10 -2.50203657e-10 1.37936190e-27] [-2.50203657e-10 2.50203657e-10 -1.37478655e-27] [ 2.50203657e-10 2.50203657e-10 -1.37728219e-27] [-2.50203657e-10 -2.50203657e-10 1.37769814e-27] [-1.18794329e-09 -1.18794329e-09 6.54648276e-27] [ 1.18794329e-09 1.18794329e-09 -6.53982772e-27] [-1.18794329e-09 1.18794329e-09 -6.54232336e-27] [ 1.18794329e-09 -1.18794329e-09 6.54398712e-27] [-1.18794329e-09 -1.18794329e-09 6.54481900e-27] [ 1.18794329e-09 1.18794329e-09 -6.54565088e-27] [-1.18794329e-09 1.18794329e-09 -6.54315524e-27] [ 1.18794329e-09 -1.18794329e-09 6.54315524e-27] [ 1.00761805e-09 -9.65651390e-10 2.65085660e-09] [-1.00761805e-09 9.65651390e-10 2.65085660e-09] [-9.65651390e-10 -1.00761805e-09 -2.65085660e-09] [ 9.65651390e-10 1.00761805e-09 -2.65085660e-09] [ 1.00761805e-09 9.65651390e-10 2.65085660e-09] [-1.00761805e-09 -9.65651390e-10 2.65085660e-09] [-9.65651390e-10 1.00761805e-09 -2.65085660e-09] [ 9.65651390e-10 -1.00761805e-09 -2.65085660e-09] [ 1.00761805e-09 -9.65651390e-10 2.65085660e-09] [-1.00761805e-09 9.65651390e-10 2.65085660e-09] [-9.65651390e-10 -1.00761805e-09 -2.65085660e-09] [ 9.65651390e-10 1.00761805e-09 -2.65085660e-09] [ 1.00761805e-09 9.65651390e-10 2.65085660e-09] [-1.00761805e-09 -9.65651390e-10 2.65085660e-09] [-9.65651390e-10 1.00761805e-09 -2.65085660e-09] [ 9.65651390e-10 -1.00761805e-09 -2.65085660e-09] [ 9.97752844e-10 -2.27244669e-09 -1.13038219e-09] [-9.97752844e-10 2.27244669e-09 -1.13038219e-09] [-2.27244669e-09 -9.97752844e-10 1.13038219e-09] [ 2.27244669e-09 9.97752844e-10 1.13038219e-09] [ 9.97752844e-10 2.27244669e-09 -1.13038219e-09] [-9.97752844e-10 -2.27244669e-09 -1.13038219e-09] [-2.27244669e-09 9.97752844e-10 1.13038219e-09] [ 2.27244669e-09 -9.97752844e-10 1.13038219e-09] [ 9.97752844e-10 -2.27244669e-09 -1.13038219e-09] [-9.97752844e-10 2.27244669e-09 -1.13038219e-09] [-2.27244669e-09 -9.97752844e-10 1.13038219e-09] [ 2.27244669e-09 9.97752844e-10 1.13038219e-09] [ 9.97752844e-10 2.27244669e-09 -1.13038219e-09] [-9.97752844e-10 -2.27244669e-09 -1.13038219e-09] [-2.27244669e-09 9.97752844e-10 1.13038219e-09] [ 2.27244669e-09 -9.97752844e-10 1.13038219e-09]] stress = [-1.17169765e-10 -1.17169765e-10 -3.30583012e-11 -2.37514557e-26 -2.34116990e-33 2.26153164e-50] energy per atom = -6.670651437973473 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0