element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_120_ehi_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2025', '0.84391081', '0.75058335', '0.35573744', '0.68538494', '0.00035552703', '0.2502278', '0.14458054', '0.35501096', '0.18755014'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[7.5058335e-01 2.5058335e-01 0.0000000e+00] [8.5573744e-01 8.5573744e-01 2.5000000e-01] [1.8538494e-01 3.5552703e-04 5.0022780e-01] [6.4458054e-01 3.5501096e-01 4.3755014e-01]] spacegroup = 120 cell = [[10.2025, 0, 0], [0, 10.2025, 0], [0, 0, 8.61]] ========================================= Step Time Energy fmax BFGS: 0 16:10:09 -73.344711 0.164340 BFGS: 1 16:10:09 -73.356658 0.154948 BFGS: 2 16:10:09 -73.417189 0.117931 BFGS: 3 16:10:09 -73.419274 0.116534 BFGS: 4 16:10:09 -73.431533 0.114346 BFGS: 5 16:10:09 -73.436041 0.109235 BFGS: 6 16:10:09 -73.439617 0.101131 BFGS: 7 16:10:09 -73.443164 0.094164 BFGS: 8 16:10:09 -73.451180 0.082552 BFGS: 9 16:10:09 -73.461592 0.073183 BFGS: 10 16:10:09 -73.469835 0.072456 BFGS: 11 16:10:09 -73.472884 0.077307 BFGS: 12 16:10:10 -73.474350 0.080607 BFGS: 13 16:10:10 -73.476804 0.083072 BFGS: 14 16:10:10 -73.482225 0.082613 BFGS: 15 16:10:10 -73.491193 0.074448 BFGS: 16 16:10:10 -73.499085 0.075288 BFGS: 17 16:10:10 -73.506375 0.071482 BFGS: 18 16:10:10 -73.512698 0.060930 BFGS: 19 16:10:10 -73.517342 0.043681 BFGS: 20 16:10:10 -73.519377 0.019707 BFGS: 21 16:10:10 -73.519530 0.014085 BFGS: 22 16:10:10 -73.519686 0.008788 BFGS: 23 16:10:10 -73.519712 0.008716 BFGS: 24 16:10:11 -73.519788 0.008895 BFGS: 25 16:10:11 -73.519857 0.009158 BFGS: 26 16:10:11 -73.520003 0.011425 BFGS: 27 16:10:11 -73.520151 0.012181 BFGS: 28 16:10:11 -73.520281 0.014631 BFGS: 29 16:10:11 -73.520392 0.015998 BFGS: 30 16:10:11 -73.520575 0.017604 BFGS: 31 16:10:11 -73.521003 0.021364 BFGS: 32 16:10:12 -73.522215 0.056003 BFGS: 33 16:10:12 -73.525137 0.129343 BFGS: 34 16:10:12 -73.529062 0.207640 BFGS: 35 16:10:12 -73.534023 0.281506 BFGS: 36 16:10:12 -73.541821 0.341209 BFGS: 37 16:10:12 -73.552836 0.389003 BFGS: 38 16:10:12 -73.566698 0.427194 BFGS: 39 16:10:13 -73.583026 0.457367 BFGS: 40 16:10:13 -73.601481 0.480622 BFGS: 41 16:10:13 -73.621760 0.497831 BFGS: 42 16:10:13 -73.643590 0.509732 BFGS: 43 16:10:13 -73.666729 0.516978 BFGS: 44 16:10:13 -73.690963 0.520139 BFGS: 45 16:10:13 -73.716105 0.519735 BFGS: 46 16:10:14 -73.741864 0.516528 BFGS: 47 16:10:14 -73.767553 0.511890 BFGS: 48 16:10:14 -73.793453 0.505601 BFGS: 49 16:10:14 -73.819518 0.498043 BFGS: 50 16:10:14 -73.844148 0.490976 BFGS: 51 16:10:14 -73.868792 0.483100 BFGS: 52 16:10:14 -73.893132 0.474686 BFGS: 53 16:10:14 -73.918187 0.464422 BFGS: 54 16:10:14 -73.943652 0.452538 BFGS: 55 16:10:15 -73.969360 0.439206 BFGS: 56 16:10:15 -73.994556 0.425530 BFGS: 57 16:10:15 -74.019715 0.411001 BFGS: 58 16:10:15 -74.044162 0.396580 BFGS: 59 16:10:15 -74.068553 0.381011 BFGS: 60 16:10:15 -74.091833 0.366499 BFGS: 61 16:10:15 -74.114809 0.350718 BFGS: 62 16:10:15 -74.136278 0.336754 BFGS: 63 16:10:15 -74.158224 0.319876 BFGS: 64 16:10:16 -74.178191 0.306105 BFGS: 65 16:10:16 -74.199362 0.286940 BFGS: 66 16:10:16 -74.218288 0.271869 BFGS: 67 16:10:16 -74.237553 0.252900 BFGS: 68 16:10:16 -74.255074 0.236702 BFGS: 69 16:10:16 -74.272223 0.218279 BFGS: 70 16:10:16 -74.287954 0.201479 BFGS: 71 16:10:16 -74.303011 0.183061 BFGS: 72 16:10:17 -74.316752 0.165700 BFGS: 73 16:10:17 -74.329516 0.147426 BFGS: 74 16:10:17 -74.340929 0.130176 BFGS: 75 16:10:17 -74.351219 0.112288 BFGS: 76 16:10:17 -74.360121 0.106482 BFGS: 77 16:10:18 -74.367619 0.106949 BFGS: 78 16:10:18 -74.373710 0.107805 BFGS: 79 16:10:18 -74.378585 0.108341 BFGS: 80 16:10:18 -74.382125 0.109329 BFGS: 81 16:10:18 -74.384468 0.108774 BFGS: 82 16:10:18 -74.385585 0.109809 BFGS: 83 16:10:18 -74.386770 0.107792 BFGS: 84 16:10:18 -74.389047 0.110953 BFGS: 85 16:10:18 -74.391235 0.105695 BFGS: 86 16:10:19 -74.393095 0.105509 BFGS: 87 16:10:19 -74.394795 0.102809 BFGS: 88 16:10:19 -74.397657 0.097627 BFGS: 89 16:10:19 -74.402227 0.089626 BFGS: 90 16:10:19 -74.406351 0.083057 BFGS: 91 16:10:19 -74.410495 0.076920 BFGS: 92 16:10:19 -74.414720 0.078554 BFGS: 93 16:10:19 -74.418983 0.079384 BFGS: 94 16:10:19 -74.423249 0.078884 BFGS: 95 16:10:19 -74.427481 0.077263 BFGS: 96 16:10:19 -74.431630 0.074628 BFGS: 97 16:10:19 -74.435647 0.071060 BFGS: 98 16:10:19 -74.439483 0.066620 BFGS: 99 16:10:19 -74.443087 0.061351 BFGS: 100 16:10:20 -74.446407 0.055282 BFGS: 101 16:10:20 -74.449388 0.048423 BFGS: 102 16:10:20 -74.451973 0.040759 BFGS: 103 16:10:20 -74.454101 0.032239 BFGS: 104 16:10:20 -74.455702 0.022736 BFGS: 105 16:10:20 -74.456687 0.011919 BFGS: 106 16:10:20 -74.456941 0.003108 BFGS: 107 16:10:20 -74.456962 0.002202 BFGS: 108 16:10:20 -74.456987 0.000205 BFGS: 109 16:10:21 -74.456988 0.000057 BFGS: 110 16:10:21 -74.456988 0.000012 BFGS: 111 16:10:21 -74.456988 0.000005 BFGS: 112 16:10:21 -74.456988 0.000001 BFGS: 113 16:10:21 -74.456988 0.000000 BFGS: 114 16:10:21 -74.456988 0.000000 BFGS: 115 16:10:21 -74.456988 0.000000 BFGS: 116 16:10:22 -74.456988 0.000000 Minimization converged after 116 steps. Maximum force component: 5.644089909307394e-09 eV/Angstrom Maximum stress component: 2.7508919454855888e-11 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.15934905e-01 3.15934905e-01 9.35669148e-33] [1.84065095e-01 6.84065095e-01 9.73095914e-33] [3.15934905e-01 1.84065095e-01 0.00000000e+00] [6.84065095e-01 8.15934905e-01 9.73095914e-33] [8.15934905e-01 6.84065095e-01 5.00000000e-01] [1.84065095e-01 3.15934905e-01 5.00000000e-01] [3.15934905e-01 8.15934905e-01 5.00000000e-01] [6.84065095e-01 1.84065095e-01 5.00000000e-01] [8.43215714e-01 8.43215714e-01 2.50000000e-01] [1.56784286e-01 1.56784286e-01 2.50000000e-01] [8.43215714e-01 1.56784286e-01 7.50000000e-01] [1.56784286e-01 8.43215714e-01 7.50000000e-01] [3.43215714e-01 3.43215714e-01 7.50000000e-01] [6.56784286e-01 6.56784286e-01 7.50000000e-01] [3.43215714e-01 6.56784286e-01 2.50000000e-01] [6.56784286e-01 3.43215714e-01 2.50000000e-01] [1.77041185e-01 4.78128777e-02 5.40615922e-01] [8.22958815e-01 9.52187122e-01 5.40615922e-01] [4.78128777e-02 8.22958815e-01 4.59384078e-01] [9.52187122e-01 1.77041185e-01 4.59384078e-01] [1.77041185e-01 9.52187122e-01 4.06159216e-02] [8.22958815e-01 4.78128777e-02 4.06159216e-02] [4.78128777e-02 1.77041185e-01 9.59384078e-01] [9.52187122e-01 8.22958815e-01 9.59384078e-01] [6.77041185e-01 5.47812878e-01 4.06159216e-02] [3.22958815e-01 4.52187122e-01 4.06159216e-02] [5.47812878e-01 3.22958815e-01 9.59384078e-01] [4.52187122e-01 6.77041185e-01 9.59384078e-01] [6.77041185e-01 4.52187122e-01 5.40615922e-01] [3.22958815e-01 5.47812878e-01 5.40615922e-01] [5.47812878e-01 6.77041185e-01 4.59384078e-01] [4.52187122e-01 3.22958815e-01 4.59384078e-01] [6.16633956e-01 3.24954992e-01 4.37411363e-01] [3.83366044e-01 6.75045008e-01 4.37411363e-01] [3.24954992e-01 3.83366044e-01 5.62588637e-01] [6.75045008e-01 6.16633956e-01 5.62588637e-01] [6.16633956e-01 6.75045008e-01 9.37411363e-01] [3.83366044e-01 3.24954992e-01 9.37411363e-01] [3.24954992e-01 6.16633956e-01 6.25886372e-02] [6.75045008e-01 3.83366044e-01 6.25886372e-02] [1.16633956e-01 8.24954992e-01 9.37411363e-01] [8.83366044e-01 1.75045008e-01 9.37411363e-01] [8.24954992e-01 8.83366044e-01 6.25886372e-02] [1.75045008e-01 1.16633956e-01 6.25886372e-02] [1.16633956e-01 1.75045008e-01 4.37411363e-01] [8.83366044e-01 8.24954992e-01 4.37411363e-01] [8.24954992e-01 1.16633956e-01 5.62588637e-01] [1.75045008e-01 8.83366044e-01 5.62588637e-01]] cellpar = Cell([[9.637811567782776, 1.2843538104076006e-36, 3.53722858818856e-39], [-1.1537245682767827e-36, 9.637811567782771, -6.185116841934773e-17], [-1.5485641088317267e-37, -1.7313471726668022e-15, 8.233380139367819]]) forces = [[-3.00846637e-09 -3.00846637e-09 1.93067900e-26] [ 3.00846637e-09 3.00846637e-09 -1.93069930e-26] [-3.00846637e-09 3.00846637e-09 -1.93068915e-26] [ 3.00846637e-09 -3.00846637e-09 1.93069422e-26] [-3.00846637e-09 3.00846637e-09 -1.93069549e-26] [ 3.00846637e-09 -3.00846637e-09 1.93071706e-26] [-3.00846637e-09 -3.00846637e-09 1.93067900e-26] [ 3.00846637e-09 3.00846637e-09 -1.93073989e-26] [ 1.62101664e-09 1.62101664e-09 -1.04029605e-26] [-1.62101664e-09 -1.62101664e-09 1.04028590e-26] [ 1.62101664e-09 -1.62101664e-09 1.04029605e-26] [-1.62101664e-09 1.62101664e-09 -1.04029605e-26] [ 1.62101664e-09 1.62101664e-09 -1.04029605e-26] [-1.62101664e-09 -1.62101664e-09 1.04029605e-26] [ 1.62101664e-09 -1.62101664e-09 1.04028590e-26] [-1.62101664e-09 1.62101664e-09 -1.04029605e-26] [-5.64408991e-09 4.32253175e-09 -5.06968224e-10] [ 5.64408991e-09 -4.32253175e-09 -5.06968224e-10] [ 4.32253175e-09 5.64408991e-09 5.06968224e-10] [-4.32253175e-09 -5.64408991e-09 5.06968224e-10] [-5.64408991e-09 -4.32253175e-09 -5.06968224e-10] [ 5.64408991e-09 4.32253175e-09 -5.06968224e-10] [ 4.32253175e-09 -5.64408991e-09 5.06968224e-10] [-4.32253175e-09 5.64408991e-09 5.06968224e-10] [-5.64408991e-09 4.32253175e-09 -5.06968224e-10] [ 5.64408991e-09 -4.32253175e-09 -5.06968224e-10] [ 4.32253175e-09 5.64408991e-09 5.06968224e-10] [-4.32253175e-09 -5.64408991e-09 5.06968224e-10] [-5.64408991e-09 -4.32253175e-09 -5.06968224e-10] [ 5.64408991e-09 4.32253175e-09 -5.06968224e-10] [ 4.32253175e-09 -5.64408991e-09 5.06968224e-10] [-4.32253175e-09 5.64408991e-09 5.06968224e-10] [ 4.45106160e-09 -3.39467938e-09 5.64655616e-10] [-4.45106160e-09 3.39467938e-09 5.64655616e-10] [-3.39467938e-09 -4.45106160e-09 -5.64655616e-10] [ 3.39467938e-09 4.45106160e-09 -5.64655616e-10] [ 4.45106160e-09 3.39467938e-09 5.64655616e-10] [-4.45106160e-09 -3.39467938e-09 5.64655616e-10] [-3.39467938e-09 4.45106160e-09 -5.64655616e-10] [ 3.39467938e-09 -4.45106160e-09 -5.64655616e-10] [ 4.45106160e-09 -3.39467938e-09 5.64655616e-10] [-4.45106160e-09 3.39467938e-09 5.64655616e-10] [-3.39467938e-09 -4.45106160e-09 -5.64655616e-10] [ 3.39467938e-09 4.45106160e-09 -5.64655616e-10] [ 4.45106160e-09 3.39467938e-09 5.64655616e-10] [-4.45106160e-09 -3.39467938e-09 5.64655616e-10] [-3.39467938e-09 4.45106160e-09 -5.64655616e-10] [ 3.39467938e-09 -4.45106160e-09 -5.64655616e-10]] stress = [-2.75089195e-11 -2.75089195e-11 4.29220652e-12 -8.43525561e-27 -5.76313480e-49 -1.43302333e-64] energy per atom = -1.551187239729119 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0