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 15:55:03 -70.646532 15.568608 BFGS: 1 15:55:03 -73.561162 11.318373 BFGS: 2 15:55:03 -74.672990 4.155435 BFGS: 3 15:55:03 -75.209004 3.475954 BFGS: 4 15:55:03 -75.593655 2.664092 BFGS: 5 15:55:03 -75.874881 1.789008 BFGS: 6 15:55:03 -76.074423 0.943575 BFGS: 7 15:55:04 -76.207903 0.919324 BFGS: 8 15:55:04 -76.290997 0.604025 BFGS: 9 15:55:04 -76.327733 0.516984 BFGS: 10 15:55:04 -76.365312 0.422021 BFGS: 11 15:55:04 -76.398656 0.515198 BFGS: 12 15:55:04 -76.421952 0.475251 BFGS: 13 15:55:04 -76.436938 0.413001 BFGS: 14 15:55:04 -76.453015 0.307600 BFGS: 15 15:55:04 -76.472402 0.440879 BFGS: 16 15:55:04 -76.494604 0.493073 BFGS: 17 15:55:04 -76.512673 0.378914 BFGS: 18 15:55:04 -76.521919 0.307405 BFGS: 19 15:55:04 -76.525786 0.227401 BFGS: 20 15:55:04 -76.529664 0.234981 BFGS: 21 15:55:04 -76.535135 0.215381 BFGS: 22 15:55:04 -76.540826 0.184174 BFGS: 23 15:55:05 -76.544929 0.216564 BFGS: 24 15:55:05 -76.547900 0.180931 BFGS: 25 15:55:05 -76.551639 0.202873 BFGS: 26 15:55:05 -76.558092 0.218798 BFGS: 27 15:55:05 -76.565726 0.302288 BFGS: 28 15:55:05 -76.573341 0.333295 BFGS: 29 15:55:05 -76.580220 0.301864 BFGS: 30 15:55:05 -76.584960 0.187107 BFGS: 31 15:55:05 -76.586148 0.101066 BFGS: 32 15:55:05 -76.586954 0.056043 BFGS: 33 15:55:05 -76.587437 0.051357 BFGS: 34 15:55:05 -76.587810 0.056915 BFGS: 35 15:55:05 -76.588188 0.056082 BFGS: 36 15:55:05 -76.588679 0.065650 BFGS: 37 15:55:05 -76.589285 0.059149 BFGS: 38 15:55:05 -76.589912 0.054656 BFGS: 39 15:55:05 -76.590439 0.054270 BFGS: 40 15:55:05 -76.590862 0.039340 BFGS: 41 15:55:05 -76.591212 0.035759 BFGS: 42 15:55:05 -76.591465 0.038231 BFGS: 43 15:55:05 -76.591649 0.038256 BFGS: 44 15:55:06 -76.591854 0.038049 BFGS: 45 15:55:06 -76.592159 0.042771 BFGS: 46 15:55:06 -76.592543 0.049457 BFGS: 47 15:55:06 -76.592871 0.040661 BFGS: 48 15:55:06 -76.593078 0.033700 BFGS: 49 15:55:06 -76.593224 0.033764 BFGS: 50 15:55:06 -76.593361 0.032053 BFGS: 51 15:55:06 -76.593471 0.020475 BFGS: 52 15:55:06 -76.593524 0.018378 BFGS: 53 15:55:06 -76.593551 0.013748 BFGS: 54 15:55:06 -76.593578 0.012966 BFGS: 55 15:55:06 -76.593607 0.011701 BFGS: 56 15:55:06 -76.593622 0.005602 BFGS: 57 15:55:06 -76.593626 0.004214 BFGS: 58 15:55:06 -76.593628 0.004168 BFGS: 59 15:55:06 -76.593632 0.004744 BFGS: 60 15:55:06 -76.593642 0.008774 BFGS: 61 15:55:06 -76.593667 0.014963 BFGS: 62 15:55:06 -76.593722 0.022485 BFGS: 63 15:55:06 -76.593819 0.027175 BFGS: 64 15:55:06 -76.593927 0.021755 BFGS: 65 15:55:06 -76.593982 0.009040 BFGS: 66 15:55:06 -76.593994 0.004333 BFGS: 67 15:55:06 -76.593996 0.004040 BFGS: 68 15:55:06 -76.594001 0.004524 BFGS: 69 15:55:06 -76.594011 0.006334 BFGS: 70 15:55:06 -76.594030 0.007825 BFGS: 71 15:55:06 -76.594052 0.006636 BFGS: 72 15:55:06 -76.594065 0.004283 BFGS: 73 15:55:06 -76.594068 0.004022 BFGS: 74 15:55:06 -76.594070 0.003869 BFGS: 75 15:55:06 -76.594072 0.003655 BFGS: 76 15:55:06 -76.594077 0.004081 BFGS: 77 15:55:06 -76.594090 0.006163 BFGS: 78 15:55:06 -76.594112 0.007668 BFGS: 79 15:55:06 -76.594139 0.006497 BFGS: 80 15:55:06 -76.594153 0.002840 BFGS: 81 15:55:06 -76.594156 0.000446 BFGS: 82 15:55:06 -76.594157 0.000026 BFGS: 83 15:55:06 -76.594157 0.000007 BFGS: 84 15:55:06 -76.594157 0.000001 BFGS: 85 15:55:06 -76.594157 0.000001 BFGS: 86 15:55:06 -76.594157 0.000000 BFGS: 87 15:55:06 -76.594157 0.000000 BFGS: 88 15:55:07 -76.594157 0.000000 Minimization converged after 88 steps. Maximum force component: 6.9878286490521216e-09 eV/Angstrom Maximum stress component: 1.118833963031544e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.47832266e-34 8.61364402e-01 3.57483005e-34] [4.46002250e-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([[7.96538008424209, 1.0086917841617712e-18, 0.3972745348974831], [3.9216758484867497e-19, 4.372647296151335, 2.445775442587307e-18], [-8.029344019770056, 1.4076136422306965e-18, 3.909513441384724]]) forces = [[ 3.07441289e-28 3.42795370e-09 1.91737508e-27] [ 5.67260809e-29 6.32492725e-10 3.53775429e-28] [-1.87530361e-09 -2.86334978e-09 4.72597045e-09] [ 1.87530361e-09 -2.86334978e-09 -4.72597045e-09] [-1.99796053e-09 -3.51120894e-09 4.97986451e-09] [ 1.99796053e-09 -3.51120894e-09 -4.97986451e-09] [-4.26889843e-10 3.09217135e-09 -1.35453387e-09] [ 4.26889843e-10 3.09217135e-09 1.35453387e-09] [ 6.98782865e-09 2.56679633e-09 -1.21306754e-09] [-6.98782865e-09 2.56679633e-09 1.21306754e-09] [-1.69067878e-09 -1.31463107e-09 -2.21495783e-09] [ 1.69067878e-09 -1.31463107e-09 2.21495783e-09]] stress = [ 9.96649432e-11 1.11883396e-10 8.70272764e-11 5.73392942e-31 2.90375245e-11 -6.64153885e-30] energy per atom = -6.382846384192898 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0