element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_3_ab3e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3229', '0.98706887', '2.0445534', '115.5185', '0.85559742', '0.33233973', '0.6034166', '0.22462083', '0.71379868', '0.75942292', '0.28200961', '0.13425466', '0.074679176', '0.76899283', '0.70697311', '0.043015736', '0.011411827', '0.17873324', '0.24490463', '0.41583632', '0.69426597'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.85559742 0. ] [0. 0.33233973 0.5 ] [0.17581924 0.22462083 0.88961792] [0.4909136 0.28200961 0.62516826] [0.66073296 0.76899283 0.36770607] [0.68554926 0.01141183 0.8642825 ] [0.85637269 0.41583632 0.55063866]] spacegroup = 3 cell = [[7.9928, 0, 0], [0, 4.267, 0], [-8.271539976051, 0, 4.3139311114795]] ========================================= Step Time Energy fmax BFGS: 0 01:38:12 -70.646532 15.5686 BFGS: 1 01:38:12 -73.561162 11.3184 BFGS: 2 01:38:12 -74.672990 4.1554 BFGS: 3 01:38:12 -75.209004 3.4760 BFGS: 4 01:38:12 -75.593655 2.6641 BFGS: 5 01:38:12 -75.874881 1.7890 BFGS: 6 01:38:12 -76.074423 0.9436 BFGS: 7 01:38:12 -76.207903 0.9193 BFGS: 8 01:38:12 -76.290997 0.6040 BFGS: 9 01:38:12 -76.327733 0.5170 BFGS: 10 01:38:12 -76.365312 0.4220 BFGS: 11 01:38:12 -76.398656 0.5152 BFGS: 12 01:38:12 -76.421952 0.4753 BFGS: 13 01:38:12 -76.436938 0.4130 BFGS: 14 01:38:12 -76.453015 0.3076 BFGS: 15 01:38:12 -76.472402 0.4409 BFGS: 16 01:38:12 -76.494604 0.4931 BFGS: 17 01:38:12 -76.512673 0.3789 BFGS: 18 01:38:12 -76.521919 0.3074 BFGS: 19 01:38:12 -76.525786 0.2274 BFGS: 20 01:38:12 -76.529664 0.2350 BFGS: 21 01:38:12 -76.535135 0.2154 BFGS: 22 01:38:12 -76.540826 0.1842 BFGS: 23 01:38:12 -76.544929 0.2166 BFGS: 24 01:38:12 -76.547900 0.1809 BFGS: 25 01:38:12 -76.551639 0.2029 BFGS: 26 01:38:12 -76.558092 0.2188 BFGS: 27 01:38:12 -76.565726 0.3023 BFGS: 28 01:38:12 -76.573341 0.3333 BFGS: 29 01:38:12 -76.580220 0.3019 BFGS: 30 01:38:12 -76.584960 0.1871 BFGS: 31 01:38:12 -76.586148 0.1011 BFGS: 32 01:38:12 -76.586954 0.0560 BFGS: 33 01:38:12 -76.587437 0.0514 BFGS: 34 01:38:12 -76.587810 0.0569 BFGS: 35 01:38:12 -76.588188 0.0561 BFGS: 36 01:38:12 -76.588679 0.0656 BFGS: 37 01:38:12 -76.589285 0.0591 BFGS: 38 01:38:12 -76.589912 0.0547 BFGS: 39 01:38:12 -76.590439 0.0543 BFGS: 40 01:38:12 -76.590862 0.0393 BFGS: 41 01:38:12 -76.591212 0.0358 BFGS: 42 01:38:12 -76.591465 0.0382 BFGS: 43 01:38:12 -76.591649 0.0383 BFGS: 44 01:38:12 -76.591854 0.0380 BFGS: 45 01:38:12 -76.592159 0.0428 BFGS: 46 01:38:12 -76.592543 0.0495 BFGS: 47 01:38:12 -76.592871 0.0407 BFGS: 48 01:38:12 -76.593078 0.0337 BFGS: 49 01:38:12 -76.593224 0.0338 BFGS: 50 01:38:12 -76.593361 0.0321 BFGS: 51 01:38:12 -76.593471 0.0205 BFGS: 52 01:38:12 -76.593524 0.0184 BFGS: 53 01:38:12 -76.593551 0.0137 BFGS: 54 01:38:12 -76.593578 0.0130 BFGS: 55 01:38:12 -76.593607 0.0117 BFGS: 56 01:38:12 -76.593622 0.0056 BFGS: 57 01:38:12 -76.593626 0.0042 BFGS: 58 01:38:12 -76.593628 0.0042 BFGS: 59 01:38:12 -76.593632 0.0047 BFGS: 60 01:38:12 -76.593642 0.0088 BFGS: 61 01:38:12 -76.593667 0.0150 BFGS: 62 01:38:12 -76.593722 0.0225 BFGS: 63 01:38:12 -76.593819 0.0272 BFGS: 64 01:38:12 -76.593927 0.0218 BFGS: 65 01:38:12 -76.593982 0.0090 BFGS: 66 01:38:12 -76.593994 0.0043 BFGS: 67 01:38:12 -76.593996 0.0040 BFGS: 68 01:38:12 -76.594001 0.0045 BFGS: 69 01:38:12 -76.594011 0.0063 BFGS: 70 01:38:12 -76.594030 0.0078 BFGS: 71 01:38:12 -76.594052 0.0066 BFGS: 72 01:38:12 -76.594065 0.0043 BFGS: 73 01:38:12 -76.594068 0.0040 BFGS: 74 01:38:12 -76.594070 0.0039 BFGS: 75 01:38:12 -76.594072 0.0037 BFGS: 76 01:38:12 -76.594077 0.0041 BFGS: 77 01:38:12 -76.594090 0.0062 BFGS: 78 01:38:12 -76.594112 0.0077 BFGS: 79 01:38:13 -76.594139 0.0065 BFGS: 80 01:38:13 -76.594153 0.0028 BFGS: 81 01:38:13 -76.594156 0.0004 BFGS: 82 01:38:13 -76.594157 0.0000 BFGS: 83 01:38:13 -76.594157 0.0000 BFGS: 84 01:38:13 -76.594157 0.0000 BFGS: 85 01:38:13 -76.594157 0.0000 BFGS: 86 01:38:13 -76.594157 0.0000 BFGS: 87 01:38:13 -76.594157 0.0000 BFGS: 88 01:38:13 -76.594157 0.0000 Minimization converged after 88 steps. Maximum force component: 6.987875722508361e-09 eV/Angstrom Maximum stress component: 1.1188235201848497e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.41787576e-34 8.61364402e-01 3.57483005e-34] [1.11463787e-16 3.47408693e-01 5.00000000e-01] [2.01123043e-01 2.61775911e-01 9.31308870e-01] [7.98876957e-01 2.61775911e-01 6.86911296e-02] [4.23931143e-01 2.41806462e-01 5.94916255e-01] [5.76068857e-01 2.41806462e-01 4.05083745e-01] [6.83723948e-01 7.70596601e-01 4.15750026e-01] [3.16276052e-01 7.70596601e-01 5.84249974e-01] [6.85093433e-01 9.78192010e-01 8.61170888e-01] [3.14906567e-01 9.78192010e-01 1.38829112e-01] [8.98302793e-01 4.40082462e-01 5.93088491e-01] [1.01697207e-01 4.40082462e-01 4.06911509e-01]] cellpar = Cell([[7.96538008424217, 1.916418182260277e-18, 0.39727453489580095], [9.412197429875183e-19, 4.372647296151332, 4.0852088553700135e-18], [-8.029344019769221, 2.2226130239712733e-18, 3.909513441386419]]) forces = [[ 7.37871877e-28 3.42794920e-09 3.20261102e-27] [ 1.36139067e-28 6.32464553e-10 5.90889138e-28] [-1.87526540e-09 -2.86331803e-09 4.72597705e-09] [ 1.87526540e-09 -2.86331803e-09 -4.72597705e-09] [-1.99796496e-09 -3.51118173e-09 4.97983856e-09] [ 1.99796496e-09 -3.51118173e-09 -4.97983856e-09] [-4.26901986e-10 3.09216797e-09 -1.35455291e-09] [ 4.26901986e-10 3.09216797e-09 1.35455291e-09] [ 6.98787572e-09 2.56669963e-09 -1.21309490e-09] [-6.98787572e-09 2.56669963e-09 1.21309490e-09] [-1.69070963e-09 -1.31457242e-09 -2.21500523e-09] [ 1.69070963e-09 -1.31457242e-09 2.21500523e-09]] stress = [ 9.96643338e-11 1.11882352e-10 8.70259333e-11 1.37585712e-30 2.90385836e-11 -1.59398794e-29] energy per atom = -6.382846384192899 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0