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 14:00:28 -37.123637 0.412705 BFGS: 1 14:00:28 -37.141384 0.372753 BFGS: 2 14:00:28 -37.222418 0.182469 BFGS: 3 14:00:28 -37.228936 0.202428 BFGS: 4 14:00:28 -37.241068 0.173808 BFGS: 5 14:00:28 -37.253804 0.196207 BFGS: 6 14:00:28 -37.268185 0.257420 BFGS: 7 14:00:28 -37.285222 0.256540 BFGS: 8 14:00:28 -37.305133 0.240671 BFGS: 9 14:00:28 -37.328922 0.250780 BFGS: 10 14:00:28 -37.351186 0.203833 BFGS: 11 14:00:28 -37.368290 0.221169 BFGS: 12 14:00:28 -37.377780 0.234315 BFGS: 13 14:00:28 -37.393269 0.186262 BFGS: 14 14:00:28 -37.402493 0.141906 BFGS: 15 14:00:28 -37.409588 0.134069 BFGS: 16 14:00:28 -37.415493 0.122360 BFGS: 17 14:00:28 -37.422702 0.141913 BFGS: 18 14:00:28 -37.434578 0.175792 BFGS: 19 14:00:28 -37.447230 0.193953 BFGS: 20 14:00:28 -37.459473 0.185068 BFGS: 21 14:00:28 -37.469167 0.153051 BFGS: 22 14:00:28 -37.473328 0.111111 BFGS: 23 14:00:28 -37.476012 0.059813 BFGS: 24 14:00:28 -37.478502 0.063212 BFGS: 25 14:00:28 -37.479950 0.067509 BFGS: 26 14:00:28 -37.481341 0.071578 BFGS: 27 14:00:28 -37.483150 0.075078 BFGS: 28 14:00:28 -37.485827 0.077238 BFGS: 29 14:00:28 -37.489152 0.118290 BFGS: 30 14:00:28 -37.493125 0.155360 BFGS: 31 14:00:28 -37.498237 0.168869 BFGS: 32 14:00:28 -37.503639 0.148949 BFGS: 33 14:00:28 -37.508863 0.097681 BFGS: 34 14:00:28 -37.511920 0.084325 BFGS: 35 14:00:28 -37.513162 0.077532 BFGS: 36 14:00:28 -37.514233 0.051206 BFGS: 37 14:00:28 -37.515002 0.032618 BFGS: 38 14:00:28 -37.515581 0.021112 BFGS: 39 14:00:28 -37.515763 0.019621 BFGS: 40 14:00:28 -37.515840 0.020844 BFGS: 41 14:00:28 -37.515934 0.021403 BFGS: 42 14:00:28 -37.516074 0.020664 BFGS: 43 14:00:28 -37.516207 0.018111 BFGS: 44 14:00:28 -37.516288 0.015151 BFGS: 45 14:00:28 -37.516333 0.013169 BFGS: 46 14:00:28 -37.516374 0.011713 BFGS: 47 14:00:28 -37.516421 0.010607 BFGS: 48 14:00:28 -37.516470 0.015265 BFGS: 49 14:00:28 -37.516524 0.017778 BFGS: 50 14:00:28 -37.516596 0.017347 BFGS: 51 14:00:28 -37.516701 0.013980 BFGS: 52 14:00:28 -37.516821 0.013425 BFGS: 53 14:00:28 -37.516921 0.013991 BFGS: 54 14:00:28 -37.516992 0.012780 BFGS: 55 14:00:28 -37.517056 0.012466 BFGS: 56 14:00:28 -37.517137 0.015550 BFGS: 57 14:00:28 -37.517240 0.023902 BFGS: 58 14:00:28 -37.517379 0.031217 BFGS: 59 14:00:29 -37.517572 0.033091 BFGS: 60 14:00:29 -37.517818 0.025590 BFGS: 61 14:00:29 -37.518049 0.018106 BFGS: 62 14:00:29 -37.518196 0.013860 BFGS: 63 14:00:29 -37.518288 0.015195 BFGS: 64 14:00:29 -37.518369 0.014067 BFGS: 65 14:00:29 -37.518446 0.008293 BFGS: 66 14:00:29 -37.518493 0.008870 BFGS: 67 14:00:29 -37.518512 0.009605 BFGS: 68 14:00:29 -37.518525 0.009933 BFGS: 69 14:00:29 -37.518550 0.010218 BFGS: 70 14:00:29 -37.518605 0.010312 BFGS: 71 14:00:29 -37.518711 0.013922 BFGS: 72 14:00:29 -37.518859 0.016341 BFGS: 73 14:00:29 -37.518992 0.016094 BFGS: 74 14:00:29 -37.519079 0.015882 BFGS: 75 14:00:29 -37.519151 0.013283 BFGS: 76 14:00:29 -37.519231 0.010964 BFGS: 77 14:00:29 -37.519311 0.010711 BFGS: 78 14:00:29 -37.519364 0.010581 BFGS: 79 14:00:29 -37.519395 0.008658 BFGS: 80 14:00:29 -37.519423 0.006979 BFGS: 81 14:00:29 -37.519451 0.005062 BFGS: 82 14:00:29 -37.519470 0.004207 BFGS: 83 14:00:29 -37.519477 0.003865 BFGS: 84 14:00:29 -37.519479 0.003758 BFGS: 85 14:00:29 -37.519483 0.003689 BFGS: 86 14:00:29 -37.519490 0.004421 BFGS: 87 14:00:29 -37.519507 0.008095 BFGS: 88 14:00:29 -37.519543 0.014014 BFGS: 89 14:00:29 -37.519618 0.022461 BFGS: 90 14:00:29 -37.519782 0.033836 BFGS: 91 14:00:29 -37.520065 0.047775 BFGS: 92 14:00:29 -37.520473 0.053536 BFGS: 93 14:00:29 -37.521066 0.052722 BFGS: 94 14:00:29 -37.521720 0.053482 BFGS: 95 14:00:29 -37.523034 0.040996 BFGS: 96 14:00:29 -37.524371 0.032442 BFGS: 97 14:00:29 -37.525768 0.034661 BFGS: 98 14:00:29 -37.527223 0.037046 BFGS: 99 14:00:29 -37.528695 0.041501 BFGS: 100 14:00:29 -37.530129 0.048328 BFGS: 101 14:00:29 -37.531314 0.056928 BFGS: 102 14:00:29 -37.532685 0.068513 BFGS: 103 14:00:29 -37.534959 0.076558 BFGS: 104 14:00:29 -37.538540 0.075280 BFGS: 105 14:00:29 -37.539779 0.059016 BFGS: 106 14:00:29 -37.540578 0.036512 BFGS: 107 14:00:29 -37.541100 0.033465 BFGS: 108 14:00:29 -37.541299 0.018982 BFGS: 109 14:00:29 -37.541527 0.017136 BFGS: 110 14:00:29 -37.541662 0.020858 BFGS: 111 14:00:29 -37.541929 0.028017 BFGS: 112 14:00:29 -37.542324 0.030710 BFGS: 113 14:00:29 -37.542901 0.026129 BFGS: 114 14:00:29 -37.543349 0.027748 BFGS: 115 14:00:29 -37.543508 0.030270 BFGS: 116 14:00:29 -37.543549 0.030709 BFGS: 117 14:00:29 -37.543582 0.030832 BFGS: 118 14:00:29 -37.543639 0.030688 BFGS: 119 14:00:29 -37.543759 0.030163 BFGS: 120 14:00:29 -37.544029 0.028240 BFGS: 121 14:00:29 -37.544610 0.023182 BFGS: 122 14:00:29 -37.545347 0.019987 BFGS: 123 14:00:29 -37.546105 0.012793 BFGS: 124 14:00:29 -37.546419 0.007018 BFGS: 125 14:00:29 -37.546530 0.006054 BFGS: 126 14:00:29 -37.546592 0.005631 BFGS: 127 14:00:29 -37.546610 0.005471 BFGS: 128 14:00:29 -37.546615 0.005466 BFGS: 129 14:00:29 -37.546617 0.005475 BFGS: 130 14:00:29 -37.546620 0.005463 BFGS: 131 14:00:29 -37.546629 0.005371 BFGS: 132 14:00:30 -37.546648 0.005038 BFGS: 133 14:00:30 -37.546688 0.006575 BFGS: 134 14:00:30 -37.546747 0.007182 BFGS: 135 14:00:30 -37.546795 0.004669 BFGS: 136 14:00:30 -37.546811 0.001340 BFGS: 137 14:00:30 -37.546813 0.000115 BFGS: 138 14:00:30 -37.546813 0.000021 BFGS: 139 14:00:30 -37.546813 0.000007 BFGS: 140 14:00:30 -37.546813 0.000002 BFGS: 141 14:00:30 -37.546813 0.000000 BFGS: 142 14:00:30 -37.546813 0.000000 BFGS: 143 14:00:30 -37.546813 0.000000 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