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 19:02:11 -73.344711 0.1643 BFGS: 1 19:02:12 -73.356658 0.1549 BFGS: 2 19:02:13 -73.417189 0.1179 BFGS: 3 19:02:13 -73.419274 0.1165 BFGS: 4 19:02:13 -73.431533 0.1143 BFGS: 5 19:02:13 -73.436041 0.1092 BFGS: 6 19:02:13 -73.439617 0.1011 BFGS: 7 19:02:13 -73.443164 0.0942 BFGS: 8 19:02:13 -73.451180 0.0826 BFGS: 9 19:02:14 -73.461592 0.0732 BFGS: 10 19:02:14 -73.469835 0.0725 BFGS: 11 19:02:14 -73.472884 0.0773 BFGS: 12 19:02:15 -73.474350 0.0806 BFGS: 13 19:02:15 -73.476804 0.0831 BFGS: 14 19:02:15 -73.482225 0.0826 BFGS: 15 19:02:16 -73.491193 0.0744 BFGS: 16 19:02:16 -73.499085 0.0753 BFGS: 17 19:02:17 -73.506375 0.0715 BFGS: 18 19:02:18 -73.512698 0.0609 BFGS: 19 19:02:19 -73.517342 0.0437 BFGS: 20 19:02:19 -73.519377 0.0197 BFGS: 21 19:02:20 -73.519530 0.0141 BFGS: 22 19:02:20 -73.519686 0.0088 BFGS: 23 19:02:22 -73.519712 0.0087 BFGS: 24 19:02:22 -73.519788 0.0089 BFGS: 25 19:02:22 -73.519857 0.0092 BFGS: 26 19:02:23 -73.520003 0.0114 BFGS: 27 19:02:24 -73.520151 0.0122 BFGS: 28 19:02:25 -73.520281 0.0146 BFGS: 29 19:02:25 -73.520392 0.0160 BFGS: 30 19:02:26 -73.520575 0.0176 BFGS: 31 19:02:26 -73.521003 0.0214 BFGS: 32 19:02:27 -73.522215 0.0560 BFGS: 33 19:02:28 -73.525137 0.1293 BFGS: 34 19:02:29 -73.529062 0.2076 BFGS: 35 19:02:30 -73.534023 0.2815 BFGS: 36 19:02:30 -73.541821 0.3412 BFGS: 37 19:02:31 -73.552836 0.3890 BFGS: 38 19:02:32 -73.566698 0.4272 BFGS: 39 19:02:32 -73.583026 0.4574 BFGS: 40 19:02:32 -73.601481 0.4806 BFGS: 41 19:02:33 -73.621760 0.4978 BFGS: 42 19:02:33 -73.643590 0.5097 BFGS: 43 19:02:34 -73.666729 0.5170 BFGS: 44 19:02:34 -73.690963 0.5201 BFGS: 45 19:02:35 -73.716105 0.5197 BFGS: 46 19:02:35 -73.741864 0.5165 BFGS: 47 19:02:36 -73.767553 0.5119 BFGS: 48 19:02:37 -73.793453 0.5056 BFGS: 49 19:02:37 -73.819518 0.4980 BFGS: 50 19:02:38 -73.844148 0.4910 BFGS: 51 19:02:38 -73.868792 0.4831 BFGS: 52 19:02:39 -73.893132 0.4747 BFGS: 53 19:02:40 -73.918187 0.4644 BFGS: 54 19:02:41 -73.943652 0.4525 BFGS: 55 19:02:41 -73.969360 0.4392 BFGS: 56 19:02:42 -73.994556 0.4255 BFGS: 57 19:02:42 -74.019715 0.4110 BFGS: 58 19:02:43 -74.044162 0.3966 BFGS: 59 19:02:44 -74.068553 0.3810 BFGS: 60 19:02:44 -74.091833 0.3665 BFGS: 61 19:02:44 -74.114809 0.3507 BFGS: 62 19:02:45 -74.136278 0.3368 BFGS: 63 19:02:45 -74.158224 0.3199 BFGS: 64 19:02:45 -74.178191 0.3061 BFGS: 65 19:02:45 -74.199362 0.2869 BFGS: 66 19:02:46 -74.218288 0.2719 BFGS: 67 19:02:47 -74.237553 0.2529 BFGS: 68 19:02:47 -74.255074 0.2367 BFGS: 69 19:02:48 -74.272223 0.2183 BFGS: 70 19:02:48 -74.287954 0.2015 BFGS: 71 19:02:49 -74.303011 0.1831 BFGS: 72 19:02:49 -74.316752 0.1657 BFGS: 73 19:02:49 -74.329516 0.1474 BFGS: 74 19:02:50 -74.340929 0.1302 BFGS: 75 19:02:50 -74.351219 0.1123 BFGS: 76 19:02:50 -74.360121 0.1065 BFGS: 77 19:02:51 -74.367619 0.1069 BFGS: 78 19:02:51 -74.373710 0.1078 BFGS: 79 19:02:51 -74.378585 0.1083 BFGS: 80 19:02:52 -74.382125 0.1093 BFGS: 81 19:02:52 -74.384468 0.1088 BFGS: 82 19:02:52 -74.385585 0.1098 BFGS: 83 19:02:52 -74.386770 0.1078 BFGS: 84 19:02:53 -74.389047 0.1110 BFGS: 85 19:02:53 -74.391235 0.1057 BFGS: 86 19:02:53 -74.393095 0.1055 BFGS: 87 19:02:54 -74.394795 0.1028 BFGS: 88 19:02:55 -74.397657 0.0976 BFGS: 89 19:02:55 -74.402227 0.0896 BFGS: 90 19:02:56 -74.406351 0.0831 BFGS: 91 19:02:56 -74.410495 0.0769 BFGS: 92 19:02:56 -74.414720 0.0786 BFGS: 93 19:02:56 -74.418983 0.0794 BFGS: 94 19:02:56 -74.423249 0.0789 BFGS: 95 19:02:57 -74.427481 0.0773 BFGS: 96 19:02:57 -74.431630 0.0746 BFGS: 97 19:02:58 -74.435647 0.0711 BFGS: 98 19:02:58 -74.439483 0.0666 BFGS: 99 19:02:58 -74.443087 0.0614 BFGS: 100 19:02:58 -74.446407 0.0553 BFGS: 101 19:02:59 -74.449388 0.0484 BFGS: 102 19:02:59 -74.451973 0.0408 BFGS: 103 19:02:59 -74.454101 0.0322 BFGS: 104 19:02:59 -74.455702 0.0227 BFGS: 105 19:03:00 -74.456687 0.0119 BFGS: 106 19:03:00 -74.456941 0.0031 BFGS: 107 19:03:00 -74.456962 0.0022 BFGS: 108 19:03:01 -74.456987 0.0002 BFGS: 109 19:03:01 -74.456988 0.0001 BFGS: 110 19:03:02 -74.456988 0.0000 BFGS: 111 19:03:02 -74.456988 0.0000 BFGS: 112 19:03:02 -74.456988 0.0000 BFGS: 113 19:03:02 -74.456988 0.0000 BFGS: 114 19:03:02 -74.456988 0.0000 BFGS: 115 19:03:03 -74.456988 0.0000 BFGS: 116 19:03:03 -74.456988 0.0000 Minimization converged after 116 steps. Maximum force component: 5.644093277408546e-09 eV/Angstrom Maximum stress component: 2.7508809595055407e-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 4.11694425e-33] [1.84065095e-01 6.84065095e-01 0.00000000e+00] [3.15934905e-01 1.84065095e-01 0.00000000e+00] [6.84065095e-01 8.15934905e-01 0.00000000e+00] [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([[9.637811567782773, -2.154653340871463e-36, -6.774242212990037e-39], [-8.866619702667185e-37, 9.637811567782776, -8.150921961354198e-17], [-2.3478184212372975e-36, -1.7493716191760795e-15, 8.233380139367817]]) forces = [[-3.00847053e-09 -3.00847053e-09 2.54431338e-26] [ 3.00847053e-09 3.00847053e-09 -2.54435397e-26] [-3.00847053e-09 3.00847053e-09 -2.54431338e-26] [ 3.00847053e-09 -3.00847053e-09 2.54435397e-26] [-3.00847053e-09 3.00847053e-09 -2.54429308e-26] [ 3.00847053e-09 -3.00847053e-09 2.54435397e-26] [-3.00847053e-09 -3.00847053e-09 2.54420809e-26] [ 3.00847053e-09 3.00847053e-09 -2.54442501e-26] [ 1.62101414e-09 1.62101414e-09 -1.37101065e-26] [-1.62101414e-09 -1.62101414e-09 1.37084827e-26] [ 1.62101414e-09 -1.62101414e-09 1.37088886e-26] [-1.62101414e-09 1.62101414e-09 -1.37088886e-26] [ 1.62101414e-09 1.62101414e-09 -1.37105124e-26] [-1.62101414e-09 -1.62101414e-09 1.37084827e-26] [ 1.62101414e-09 -1.62101414e-09 1.37105124e-26] [-1.62101414e-09 1.62101414e-09 -1.37092946e-26] [-5.64409328e-09 4.32252779e-09 -5.06968920e-10] [ 5.64409328e-09 -4.32252779e-09 -5.06968920e-10] [ 4.32252779e-09 5.64409328e-09 5.06968920e-10] [-4.32252779e-09 -5.64409328e-09 5.06968920e-10] [-5.64409328e-09 -4.32252779e-09 -5.06968920e-10] [ 5.64409328e-09 4.32252779e-09 -5.06968920e-10] [ 4.32252779e-09 -5.64409328e-09 5.06968920e-10] [-4.32252779e-09 5.64409328e-09 5.06968920e-10] [-5.64409328e-09 4.32252779e-09 -5.06968920e-10] [ 5.64409328e-09 -4.32252779e-09 -5.06968920e-10] [ 4.32252779e-09 5.64409328e-09 5.06968920e-10] [-4.32252779e-09 -5.64409328e-09 5.06968920e-10] [-5.64409328e-09 -4.32252779e-09 -5.06968920e-10] [ 5.64409328e-09 4.32252779e-09 -5.06968920e-10] [ 4.32252779e-09 -5.64409328e-09 5.06968920e-10] [-4.32252779e-09 5.64409328e-09 5.06968920e-10] [ 4.45105017e-09 -3.39467776e-09 5.64654954e-10] [-4.45105017e-09 3.39467776e-09 5.64654954e-10] [-3.39467776e-09 -4.45105017e-09 -5.64654954e-10] [ 3.39467776e-09 4.45105017e-09 -5.64654954e-10] [ 4.45105017e-09 3.39467776e-09 5.64654954e-10] [-4.45105017e-09 -3.39467776e-09 5.64654954e-10] [-3.39467776e-09 4.45105017e-09 -5.64654954e-10] [ 3.39467776e-09 -4.45105017e-09 -5.64654954e-10] [ 4.45105017e-09 -3.39467776e-09 5.64654954e-10] [-4.45105017e-09 3.39467776e-09 5.64654954e-10] [-3.39467776e-09 -4.45105017e-09 -5.64654954e-10] [ 3.39467776e-09 4.45105017e-09 -5.64654954e-10] [ 4.45105017e-09 3.39467776e-09 5.64654954e-10] [-4.45105017e-09 -3.39467776e-09 5.64654954e-10] [-3.39467776e-09 4.45105017e-09 -5.64654954e-10] [ 3.39467776e-09 -4.45105017e-09 -5.64654954e-10]] stress = [-2.75088096e-11 -2.75088096e-11 4.29213429e-12 -2.03462630e-27 -8.73759257e-48 1.18874258e-63] 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