element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_48_eghi_m Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2508', '1.1477432', '0.54880739', '0.53383947', '0.39942263', '0.38668341', '0.4158417', '0.34881125', '0.45181576'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.28383947 0. 0. ] [0.14942263 0. 0.5 ] [0. 0.13668341 0. ] [0.1658417 0.09881125 0.20181576]] spacegroup = 48 cell = [[8.2508, 0, 0], [0, 9.4698, 0], [0, 0, 4.5281]] ========================================= Step Time Energy fmax BFGS: 0 19:14:37 -140.891957 12.3792 BFGS: 1 19:14:37 -146.049815 10.8740 BFGS: 2 19:14:37 -148.022205 4.6872 BFGS: 3 19:14:37 -148.938291 4.3718 BFGS: 4 19:14:37 -150.124474 3.7574 BFGS: 5 19:14:37 -151.101063 3.0263 BFGS: 6 19:14:37 -151.902260 2.2666 BFGS: 7 19:14:37 -152.560610 1.4112 BFGS: 8 19:14:37 -153.072736 1.2839 BFGS: 9 19:14:37 -152.424775 16.8341 BFGS: 10 19:14:37 -153.314704 1.3481 BFGS: 11 19:14:37 -153.461012 1.3285 BFGS: 12 19:14:37 -153.658356 1.2369 BFGS: 13 19:14:37 -153.823884 1.0973 BFGS: 14 19:14:37 -153.963076 0.9223 BFGS: 15 19:14:37 -154.052015 2.2248 BFGS: 16 19:14:37 -154.138782 1.6233 BFGS: 17 19:14:37 -154.202272 0.7870 BFGS: 18 19:14:37 -154.242034 0.5549 BFGS: 19 19:14:37 -154.263666 0.4404 BFGS: 20 19:14:37 -154.283717 0.4759 BFGS: 21 19:14:37 -154.312909 0.4086 BFGS: 22 19:14:37 -154.338077 0.3898 BFGS: 23 19:14:37 -154.361672 0.3828 BFGS: 24 19:14:37 -154.382802 0.4382 BFGS: 25 19:14:37 -154.398066 0.3442 BFGS: 26 19:14:37 -154.403502 0.2006 BFGS: 27 19:14:37 -154.406142 0.1535 BFGS: 28 19:14:37 -154.409092 0.2221 BFGS: 29 19:14:37 -154.412941 0.2873 BFGS: 30 19:14:37 -154.418066 0.2292 BFGS: 31 19:14:37 -154.424471 0.3160 BFGS: 32 19:14:37 -154.431432 0.3434 BFGS: 33 19:14:37 -154.439164 0.3471 BFGS: 34 19:14:37 -154.447517 0.3907 BFGS: 35 19:14:37 -154.456336 0.4772 BFGS: 36 19:14:37 -154.465509 0.5460 BFGS: 37 19:14:37 -154.474951 0.6016 BFGS: 38 19:14:37 -154.484595 0.6466 BFGS: 39 19:14:37 -154.494386 0.6832 BFGS: 40 19:14:37 -154.504276 0.7126 BFGS: 41 19:14:37 -154.514223 0.7359 BFGS: 42 19:14:37 -154.524188 0.7539 BFGS: 43 19:14:37 -154.534136 0.7673 BFGS: 44 19:14:37 -154.544035 0.7765 BFGS: 45 19:14:37 -154.553856 0.7821 BFGS: 46 19:14:37 -154.563572 0.7845 BFGS: 47 19:14:37 -154.573160 0.7841 BFGS: 48 19:14:37 -154.582597 0.7810 BFGS: 49 19:14:37 -154.591863 0.7757 BFGS: 50 19:14:37 -154.600941 0.7682 BFGS: 51 19:14:37 -154.609816 0.7589 BFGS: 52 19:14:37 -154.618472 0.7478 BFGS: 53 19:14:37 -154.626896 0.7352 BFGS: 54 19:14:37 -154.635078 0.7211 BFGS: 55 19:14:37 -154.643007 0.7057 BFGS: 56 19:14:37 -154.650674 0.6891 BFGS: 57 19:14:37 -154.658069 0.6712 BFGS: 58 19:14:37 -154.665185 0.6522 BFGS: 59 19:14:37 -154.672016 0.6322 BFGS: 60 19:14:37 -154.678554 0.6111 BFGS: 61 19:14:37 -154.684793 0.5891 BFGS: 62 19:14:37 -154.690728 0.5660 BFGS: 63 19:14:37 -154.696353 0.5420 BFGS: 64 19:14:37 -154.701664 0.5170 BFGS: 65 19:14:37 -154.706654 0.4911 BFGS: 66 19:14:37 -154.711320 0.4642 BFGS: 67 19:14:37 -154.715657 0.4363 BFGS: 68 19:14:37 -154.719660 0.4073 BFGS: 69 19:14:37 -154.723324 0.3774 BFGS: 70 19:14:37 -154.726647 0.3463 BFGS: 71 19:14:37 -154.729623 0.3141 BFGS: 72 19:14:37 -154.732248 0.2806 BFGS: 73 19:14:37 -154.734517 0.2458 BFGS: 74 19:14:37 -154.736427 0.2095 BFGS: 75 19:14:37 -154.737973 0.1714 BFGS: 76 19:14:37 -154.739151 0.1312 BFGS: 77 19:14:37 -154.739954 0.0882 BFGS: 78 19:14:37 -154.740379 0.0410 BFGS: 79 19:14:37 -154.740453 0.0128 BFGS: 80 19:14:37 -154.740459 0.0132 BFGS: 81 19:14:37 -154.740491 0.0190 BFGS: 82 19:14:37 -154.740513 0.0289 BFGS: 83 19:14:37 -154.740575 0.0459 BFGS: 84 19:14:37 -154.740665 0.0587 BFGS: 85 19:14:37 -154.740818 0.0620 BFGS: 86 19:14:37 -154.741001 0.0491 BFGS: 87 19:14:37 -154.741159 0.0204 BFGS: 88 19:14:37 -154.741230 0.0123 BFGS: 89 19:14:37 -154.741245 0.0052 BFGS: 90 19:14:37 -154.741247 0.0015 BFGS: 91 19:14:37 -154.741247 0.0004 BFGS: 92 19:14:37 -154.741247 0.0000 BFGS: 93 19:14:37 -154.741247 0.0000 BFGS: 94 19:14:37 -154.741247 0.0000 BFGS: 95 19:14:37 -154.741247 0.0000 BFGS: 96 19:14:37 -154.741247 0.0000 BFGS: 97 19:14:37 -154.741247 0.0000 BFGS: 98 19:14:37 -154.741247 0.0000 BFGS: 99 19:14:37 -154.741247 0.0000 Minimization converged after 99 steps. Maximum force component: 8.862429012879147e-09 eV/Angstrom Maximum stress component: 1.5486048270237478e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.03789659e-01 1.88784393e-35 5.31999380e-35] [7.96210341e-01 0.00000000e+00 1.35181850e-35] [2.96210341e-01 5.00000000e-01 5.00000000e-01] [7.03789659e-01 5.00000000e-01 5.00000000e-01] [1.07810480e-01 2.35099444e-36 5.00000000e-01] [8.92189520e-01 2.35098870e-38 5.00000000e-01] [3.92189520e-01 5.00000000e-01 0.00000000e+00] [6.07810480e-01 5.00000000e-01 5.73420825e-35] [0.00000000e+00 1.63300269e-01 0.00000000e+00] [0.00000000e+00 8.36699731e-01 0.00000000e+00] [5.00000000e-01 3.36699731e-01 5.00000000e-01] [5.00000000e-01 6.63300269e-01 5.00000000e-01] [1.37487499e-01 1.16784497e-01 2.22851785e-01] [8.62512501e-01 8.83215503e-01 2.22851785e-01] [8.62512501e-01 1.16784497e-01 7.77148215e-01] [1.37487499e-01 8.83215503e-01 7.77148215e-01] [3.62512501e-01 3.83215503e-01 2.77148215e-01] [6.37487499e-01 6.16784497e-01 2.77148215e-01] [6.37487499e-01 3.83215503e-01 7.22851785e-01] [3.62512501e-01 6.16784497e-01 7.22851785e-01]] cellpar = Cell([9.26627442638859, 9.443905535376846, 4.472812099617917]) forces = [[-1.82745041e-30 5.58744590e-30 3.30789994e-31] [ 5.48235122e-30 3.72496393e-30 4.41053325e-31] [ 0.00000000e+00 3.72496393e-30 -4.41053325e-31] [ 4.11176342e-30 5.12182541e-30 5.78882489e-31] [ 2.67974441e-10 1.86248197e-30 0.00000000e+00] [-2.67974441e-10 9.31240984e-31 1.76421330e-30] [-2.67974441e-10 -1.86248197e-30 0.00000000e+00] [ 2.67974441e-10 -9.31240984e-31 -1.76421330e-30] [ 8.86242901e-09 0.00000000e+00 0.00000000e+00] [-8.86242901e-09 0.00000000e+00 0.00000000e+00] [-8.86242901e-09 0.00000000e+00 0.00000000e+00] [ 8.86242901e-09 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 -5.29018485e-10 0.00000000e+00] [ 0.00000000e+00 5.29018485e-10 0.00000000e+00] [ 0.00000000e+00 5.29018485e-10 0.00000000e+00] [ 0.00000000e+00 -5.29018485e-10 0.00000000e+00] [ 7.09808770e-10 7.32063639e-10 -1.13978967e-09] [-7.09808770e-10 -7.32063639e-10 -1.13978967e-09] [-7.09808770e-10 7.32063639e-10 1.13978967e-09] [ 7.09808770e-10 -7.32063639e-10 1.13978967e-09] [-7.09808770e-10 -7.32063639e-10 1.13978967e-09] [ 7.09808770e-10 7.32063639e-10 1.13978967e-09] [ 7.09808770e-10 -7.32063639e-10 -1.13978967e-09] [-7.09808770e-10 7.32063639e-10 -1.13978967e-09]] stress = [-1.54860483e-10 -6.05143963e-11 -4.57689252e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.44755197200038 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0