element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP24_14_4e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7091', '0.5697374', '1.1502566', '123.9617', '0.78925885', '0.16497316', '0.80836652', '0.71822615', '0.35196431', '0.015322671', '0.48040729', '0.022269355', '0.78712093', '0.058219038', '0.28639823', '0.76661534', '0.62681973', '0.26484179', '0.82970055', '0.87580824', '0.10026463', '0.7043275'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.17252581 0.16497316 0.98089233] [0.68758081 0.35196431 0.70290348] [0.90616543 0.02226936 0.69328636] [0.52498836 0.28639823 0.2916037 ] [0.96741863 0.26484179 0.79711918] [0.46715324 0.10026463 0.17148074]] spacegroup = 14 cell = [[8.8728, 0, 0], [0, 4.9619, 0], [-11.928153840214, 0, 8.155548789272]] ========================================= Step Time Energy fmax BFGS: 0 16:42:46 -37.123637 0.4127 BFGS: 1 16:42:47 -37.141384 0.3728 BFGS: 2 16:42:47 -37.222418 0.1825 BFGS: 3 16:42:47 -37.228936 0.2024 BFGS: 4 16:42:48 -37.241068 0.1738 BFGS: 5 16:42:49 -37.253804 0.1962 BFGS: 6 16:42:49 -37.268185 0.2574 BFGS: 7 16:42:50 -37.285222 0.2565 BFGS: 8 16:42:51 -37.305133 0.2407 BFGS: 9 16:42:51 -37.328922 0.2508 BFGS: 10 16:42:52 -37.351186 0.2038 BFGS: 11 16:42:53 -37.368290 0.2212 BFGS: 12 16:42:53 -37.377780 0.2343 BFGS: 13 16:42:54 -37.393269 0.1863 BFGS: 14 16:42:55 -37.402493 0.1419 BFGS: 15 16:42:56 -37.409588 0.1341 BFGS: 16 16:42:57 -37.415493 0.1224 BFGS: 17 16:42:57 -37.422702 0.1419 BFGS: 18 16:42:58 -37.434578 0.1758 BFGS: 19 16:42:58 -37.447230 0.1940 BFGS: 20 16:42:59 -37.459473 0.1851 BFGS: 21 16:43:00 -37.469167 0.1531 BFGS: 22 16:43:01 -37.473328 0.1111 BFGS: 23 16:43:02 -37.476012 0.0598 BFGS: 24 16:43:02 -37.478502 0.0632 BFGS: 25 16:43:03 -37.479950 0.0675 BFGS: 26 16:43:04 -37.481341 0.0716 BFGS: 27 16:43:04 -37.483150 0.0751 BFGS: 28 16:43:05 -37.485827 0.0772 BFGS: 29 16:43:05 -37.489152 0.1183 BFGS: 30 16:43:05 -37.493125 0.1554 BFGS: 31 16:43:06 -37.498237 0.1689 BFGS: 32 16:43:06 -37.503639 0.1489 BFGS: 33 16:43:07 -37.508863 0.0977 BFGS: 34 16:43:08 -37.511920 0.0843 BFGS: 35 16:43:08 -37.513162 0.0775 BFGS: 36 16:43:10 -37.514233 0.0512 BFGS: 37 16:43:11 -37.515002 0.0326 BFGS: 38 16:43:12 -37.515581 0.0211 BFGS: 39 16:43:12 -37.515763 0.0196 BFGS: 40 16:43:13 -37.515840 0.0208 BFGS: 41 16:43:13 -37.515934 0.0214 BFGS: 42 16:43:14 -37.516074 0.0207 BFGS: 43 16:43:14 -37.516207 0.0181 BFGS: 44 16:43:15 -37.516288 0.0152 BFGS: 45 16:43:15 -37.516333 0.0132 BFGS: 46 16:43:16 -37.516374 0.0117 BFGS: 47 16:43:16 -37.516421 0.0106 BFGS: 48 16:43:17 -37.516470 0.0153 BFGS: 49 16:43:17 -37.516524 0.0178 BFGS: 50 16:43:17 -37.516596 0.0173 BFGS: 51 16:43:18 -37.516701 0.0140 BFGS: 52 16:43:18 -37.516821 0.0134 BFGS: 53 16:43:18 -37.516921 0.0140 BFGS: 54 16:43:19 -37.516992 0.0128 BFGS: 55 16:43:19 -37.517056 0.0125 BFGS: 56 16:43:19 -37.517137 0.0155 BFGS: 57 16:43:20 -37.517240 0.0239 BFGS: 58 16:43:20 -37.517379 0.0312 BFGS: 59 16:43:21 -37.517572 0.0331 BFGS: 60 16:43:21 -37.517818 0.0256 BFGS: 61 16:43:21 -37.518049 0.0181 BFGS: 62 16:43:22 -37.518196 0.0139 BFGS: 63 16:43:23 -37.518288 0.0152 BFGS: 64 16:43:23 -37.518369 0.0141 BFGS: 65 16:43:23 -37.518446 0.0083 BFGS: 66 16:43:24 -37.518493 0.0089 BFGS: 67 16:43:24 -37.518512 0.0096 BFGS: 68 16:43:24 -37.518525 0.0099 BFGS: 69 16:43:25 -37.518550 0.0102 BFGS: 70 16:43:25 -37.518605 0.0103 BFGS: 71 16:43:25 -37.518711 0.0139 BFGS: 72 16:43:26 -37.518859 0.0163 BFGS: 73 16:43:26 -37.518992 0.0161 BFGS: 74 16:43:26 -37.519079 0.0159 BFGS: 75 16:43:27 -37.519151 0.0133 BFGS: 76 16:43:27 -37.519231 0.0110 BFGS: 77 16:43:27 -37.519311 0.0107 BFGS: 78 16:43:27 -37.519364 0.0106 BFGS: 79 16:43:28 -37.519395 0.0087 BFGS: 80 16:43:28 -37.519423 0.0070 BFGS: 81 16:43:29 -37.519451 0.0051 BFGS: 82 16:43:29 -37.519470 0.0042 BFGS: 83 16:43:30 -37.519477 0.0039 BFGS: 84 16:43:30 -37.519479 0.0038 BFGS: 85 16:43:30 -37.519483 0.0037 BFGS: 86 16:43:31 -37.519490 0.0044 BFGS: 87 16:43:31 -37.519507 0.0081 BFGS: 88 16:43:32 -37.519543 0.0140 BFGS: 89 16:43:32 -37.519618 0.0225 BFGS: 90 16:43:33 -37.519782 0.0338 BFGS: 91 16:43:33 -37.520065 0.0478 BFGS: 92 16:43:34 -37.520473 0.0535 BFGS: 93 16:43:35 -37.521066 0.0527 BFGS: 94 16:43:36 -37.521720 0.0535 BFGS: 95 16:43:36 -37.523034 0.0410 BFGS: 96 16:43:36 -37.524371 0.0324 BFGS: 97 16:43:37 -37.525768 0.0347 BFGS: 98 16:43:37 -37.527223 0.0370 BFGS: 99 16:43:37 -37.528695 0.0415 BFGS: 100 16:43:37 -37.530129 0.0483 BFGS: 101 16:43:37 -37.531314 0.0569 BFGS: 102 16:43:38 -37.532685 0.0685 BFGS: 103 16:43:38 -37.534959 0.0766 BFGS: 104 16:43:38 -37.538540 0.0753 BFGS: 105 16:43:38 -37.539779 0.0590 BFGS: 106 16:43:38 -37.540578 0.0365 BFGS: 107 16:43:39 -37.541100 0.0335 BFGS: 108 16:43:39 -37.541299 0.0190 BFGS: 109 16:43:40 -37.541527 0.0171 BFGS: 110 16:43:40 -37.541662 0.0209 BFGS: 111 16:43:41 -37.541929 0.0280 BFGS: 112 16:43:42 -37.542324 0.0307 BFGS: 113 16:43:42 -37.542901 0.0261 BFGS: 114 16:43:42 -37.543349 0.0277 BFGS: 115 16:43:43 -37.543508 0.0303 BFGS: 116 16:43:43 -37.543549 0.0307 BFGS: 117 16:43:43 -37.543582 0.0308 BFGS: 118 16:43:43 -37.543639 0.0307 BFGS: 119 16:43:43 -37.543759 0.0302 BFGS: 120 16:43:44 -37.544029 0.0282 BFGS: 121 16:43:45 -37.544610 0.0232 BFGS: 122 16:43:45 -37.545347 0.0200 BFGS: 123 16:43:45 -37.546105 0.0128 BFGS: 124 16:43:45 -37.546419 0.0070 BFGS: 125 16:43:46 -37.546530 0.0061 BFGS: 126 16:43:46 -37.546592 0.0056 BFGS: 127 16:43:46 -37.546610 0.0055 BFGS: 128 16:43:46 -37.546615 0.0055 BFGS: 129 16:43:47 -37.546617 0.0055 BFGS: 130 16:43:47 -37.546620 0.0055 BFGS: 131 16:43:47 -37.546629 0.0054 BFGS: 132 16:43:48 -37.546648 0.0050 BFGS: 133 16:43:49 -37.546688 0.0066 BFGS: 134 16:43:49 -37.546747 0.0072 BFGS: 135 16:43:49 -37.546795 0.0047 BFGS: 136 16:43:50 -37.546811 0.0013 BFGS: 137 16:43:51 -37.546813 0.0001 BFGS: 138 16:43:52 -37.546813 0.0000 BFGS: 139 16:43:52 -37.546813 0.0000 BFGS: 140 16:43:53 -37.546813 0.0000 BFGS: 141 16:43:53 -37.546813 0.0000 BFGS: 142 16:43:53 -37.546813 0.0000 BFGS: 143 16:43:54 -37.546813 0.0000 Minimization converged after 143 steps. Maximum force component: 6.271043342267407e-09 eV/Angstrom Maximum stress component: 1.0709083310695267e-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 = [[0.15451674 0.24065704 0.97960465] [0.84548326 0.74065704 0.52039535] [0.84548326 0.75934296 0.02039535] [0.15451674 0.25934296 0.47960465] [0.65412848 0.29003282 0.67397012] [0.34587152 0.79003282 0.82602988] [0.34587152 0.70996718 0.32602988] [0.65412848 0.20996718 0.17397012] [0.9562177 0.9060148 0.75292116] [0.0437823 0.4060148 0.74707884] [0.0437823 0.0939852 0.24707884] [0.9562177 0.5939852 0.25292116] [0.53646727 0.36506258 0.29365108] [0.46353273 0.86506258 0.20634892] [0.46353273 0.63493742 0.70634892] [0.53646727 0.13493742 0.79365108] [0.95085829 0.21084471 0.78819219] [0.04914171 0.71084471 0.71180781] [0.04914171 0.78915529 0.21180781] [0.95085829 0.28915529 0.28819219] [0.45166871 0.17030209 0.16337989] [0.54833129 0.67030209 0.33662011] [0.54833129 0.82969791 0.83662011] [0.45166871 0.32969791 0.66337989]] cellpar = Cell([[8.378281036878523, -1.8026725084430226e-18, 0.19442607075364327], [-1.1123894976264638e-18, 4.954868998894085, -4.607357394721219e-18], [-11.087872885682375, -5.2604667055002634e-18, 7.806009937847881]]) forces = [[-1.29358041e-09 -3.74170967e-09 8.96348463e-10] [ 1.29358041e-09 -3.74170967e-09 -8.96348463e-10] [ 1.29358041e-09 3.74170967e-09 -8.96348463e-10] [-1.29358041e-09 3.74170967e-09 8.96348463e-10] [-8.95735486e-10 7.52296754e-10 4.63407343e-09] [ 8.95735486e-10 7.52296754e-10 -4.63407343e-09] [ 8.95735486e-10 -7.52296754e-10 -4.63407343e-09] [-8.95735486e-10 -7.52296754e-10 4.63407343e-09] [-3.82260150e-09 3.76388456e-09 4.85011523e-09] [ 3.82260150e-09 3.76388456e-09 -4.85011523e-09] [ 3.82260150e-09 -3.76388456e-09 -4.85011523e-09] [-3.82260150e-09 -3.76388456e-09 4.85011523e-09] [-5.57083022e-09 5.38739475e-09 5.68169059e-09] [ 5.57083022e-09 5.38739475e-09 -5.68169059e-09] [ 5.57083022e-09 -5.38739475e-09 -5.68169059e-09] [-5.57083022e-09 -5.38739475e-09 5.68169059e-09] [ 9.20013080e-10 1.28449395e-09 -8.77044159e-10] [-9.20013080e-10 1.28449395e-09 8.77044159e-10] [-9.20013080e-10 -1.28449395e-09 8.77044159e-10] [ 9.20013080e-10 -1.28449395e-09 -8.77044159e-10] [ 1.93663739e-09 -1.73710609e-09 -6.27104334e-09] [-1.93663739e-09 -1.73710609e-09 6.27104334e-09] [-1.93663739e-09 1.73710609e-09 6.27104334e-09] [ 1.93663739e-09 1.73710609e-09 -6.27104334e-09]] stress = [7.33548823e-11 8.01561550e-12 2.27081135e-11 2.23628116e-29 1.07090833e-10 9.71106261e-30] energy per atom = -1.564450532455747 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0