element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_54_abcd_f Parameter names: ['a', 'b/a', 'c/a', 'y3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1307', '0.66198269', '1.3705948', '0.33541082', '0.83999636', '0.076103389', '0.77328691', '0.89786568'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0. ] [0. 0.33541082 0.25 ] [0.25 0. 0.83999636] [0.07610339 0.77328691 0.89786568]] spacegroup = 54 cell = [[7.1307, 0, 0], [0, 4.7204, 0], [0, 0, 9.7733]] ========================================= Step Time Energy fmax BFGS: 0 13:34:37 -159.754652 1.595591 BFGS: 1 13:34:37 -159.984191 0.871588 BFGS: 2 13:34:37 -160.069084 0.893537 BFGS: 3 13:34:37 -160.158959 0.957579 BFGS: 4 13:34:37 -160.215646 0.965776 BFGS: 5 13:34:37 -160.275944 0.934146 BFGS: 6 13:34:37 -160.336828 0.886993 BFGS: 7 13:34:37 -160.397869 0.834558 BFGS: 8 13:34:38 -160.458138 0.781451 BFGS: 9 13:34:38 -160.516893 0.726039 BFGS: 10 13:34:38 -160.573881 0.673701 BFGS: 11 13:34:38 -160.628935 0.624723 BFGS: 12 13:34:38 -160.681971 0.581725 BFGS: 13 13:34:38 -160.733353 0.566618 BFGS: 14 13:34:38 -160.783053 0.554108 BFGS: 15 13:34:38 -160.831270 0.560646 BFGS: 16 13:34:38 -160.878162 0.568031 BFGS: 17 13:34:38 -160.923800 0.575532 BFGS: 18 13:34:38 -160.968340 0.583961 BFGS: 19 13:34:38 -161.011895 0.593117 BFGS: 20 13:34:38 -161.054572 0.602835 BFGS: 21 13:34:38 -161.096472 0.612973 BFGS: 22 13:34:38 -161.137664 0.623388 BFGS: 23 13:34:38 -161.178180 0.633950 BFGS: 24 13:34:38 -161.218126 0.643480 BFGS: 25 13:34:38 -161.257607 0.653988 BFGS: 26 13:34:38 -161.296967 0.667850 BFGS: 27 13:34:38 -161.336329 0.681677 BFGS: 28 13:34:38 -161.375828 0.695278 BFGS: 29 13:34:38 -161.415614 0.708515 BFGS: 30 13:34:38 -161.455804 0.721313 BFGS: 31 13:34:38 -161.496492 0.733633 BFGS: 32 13:34:38 -161.537751 0.745461 BFGS: 33 13:34:38 -161.579637 0.756796 BFGS: 34 13:34:38 -161.622193 0.767651 BFGS: 35 13:34:38 -161.665354 0.777139 BFGS: 36 13:34:38 -161.708904 0.785908 BFGS: 37 13:34:38 -161.752879 0.794220 BFGS: 38 13:34:38 -161.797306 0.802082 BFGS: 39 13:34:38 -161.842202 0.809513 BFGS: 40 13:34:38 -161.887570 0.816534 BFGS: 41 13:34:38 -161.933408 0.823169 BFGS: 42 13:34:38 -161.979707 0.829440 BFGS: 43 13:34:38 -162.026456 0.835366 BFGS: 44 13:34:38 -162.073551 0.838345 BFGS: 45 13:34:39 -162.120626 0.838558 BFGS: 46 13:34:39 -162.167770 0.837753 BFGS: 47 13:34:39 -162.214872 0.837936 BFGS: 48 13:34:39 -162.261862 0.839159 BFGS: 49 13:34:39 -162.308693 0.839618 BFGS: 50 13:34:39 -162.355143 0.838502 BFGS: 51 13:34:39 -162.401118 0.834961 BFGS: 52 13:34:39 -162.446476 0.829899 BFGS: 53 13:34:39 -162.491206 0.823898 BFGS: 54 13:34:39 -162.535249 0.817170 BFGS: 55 13:34:39 -162.578565 0.809870 BFGS: 56 13:34:39 -162.621125 0.802083 BFGS: 57 13:34:39 -162.662897 0.793874 BFGS: 58 13:34:39 -162.703868 0.785281 BFGS: 59 13:34:39 -162.744027 0.776415 BFGS: 60 13:34:39 -162.783357 0.767276 BFGS: 61 13:34:39 -162.821846 0.757844 BFGS: 62 13:34:39 -162.859480 0.748107 BFGS: 63 13:34:39 -162.896246 0.738037 BFGS: 64 13:34:39 -162.932133 0.727600 BFGS: 65 13:34:39 -162.967127 0.716810 BFGS: 66 13:34:39 -163.001215 0.705674 BFGS: 67 13:34:39 -163.034385 0.694196 BFGS: 68 13:34:39 -163.066627 0.682378 BFGS: 69 13:34:39 -163.097931 0.670225 BFGS: 70 13:34:39 -163.128287 0.657740 BFGS: 71 13:34:39 -163.157686 0.644928 BFGS: 72 13:34:39 -163.186127 0.632100 BFGS: 73 13:34:39 -163.213627 0.618924 BFGS: 74 13:34:39 -163.240181 0.605435 BFGS: 75 13:34:39 -163.265784 0.591648 BFGS: 76 13:34:39 -163.290435 0.577572 BFGS: 77 13:34:40 -163.314134 0.563216 BFGS: 78 13:34:40 -163.336883 0.548593 BFGS: 79 13:34:40 -163.358684 0.533713 BFGS: 80 13:34:40 -163.379543 0.518591 BFGS: 81 13:34:40 -163.399467 0.503239 BFGS: 82 13:34:40 -163.418466 0.487673 BFGS: 83 13:34:40 -163.436553 0.471907 BFGS: 84 13:34:40 -163.453744 0.455959 BFGS: 85 13:34:40 -163.470057 0.439844 BFGS: 86 13:34:40 -163.485513 0.423578 BFGS: 87 13:34:40 -163.500140 0.407180 BFGS: 88 13:34:40 -163.513968 0.390667 BFGS: 89 13:34:40 -163.527117 0.374120 BFGS: 90 13:34:40 -163.539534 0.357940 BFGS: 91 13:34:40 -163.551263 0.341856 BFGS: 92 13:34:40 -163.562340 0.331560 BFGS: 93 13:34:40 -163.572800 0.335147 BFGS: 94 13:34:40 -163.582677 0.338389 BFGS: 95 13:34:40 -163.592010 0.341276 BFGS: 96 13:34:40 -163.600825 0.343956 BFGS: 97 13:34:40 -163.609133 0.346535 BFGS: 98 13:34:40 -163.616937 0.349014 BFGS: 99 13:34:40 -163.624344 0.351449 BFGS: 100 13:34:40 -163.631483 0.353428 BFGS: 101 13:34:40 -163.638503 0.354947 BFGS: 102 13:34:40 -163.645577 0.355879 BFGS: 103 13:34:41 -163.652907 0.356187 BFGS: 104 13:34:41 -163.660731 0.355785 BFGS: 105 13:34:41 -163.669317 0.354612 BFGS: 106 13:34:41 -163.678974 0.352577 BFGS: 107 13:34:41 -163.690056 0.349569 BFGS: 108 13:34:41 -163.702983 0.345413 BFGS: 109 13:34:41 -163.718271 0.339835 BFGS: 110 13:34:41 -163.734185 0.333401 BFGS: 111 13:34:41 -163.748813 0.326998 BFGS: 112 13:34:41 -163.762693 0.320527 BFGS: 113 13:34:41 -163.776096 0.313912 BFGS: 114 13:34:41 -163.788931 0.297019 BFGS: 115 13:34:41 -163.801139 0.278525 BFGS: 116 13:34:41 -163.812752 0.259395 BFGS: 117 13:34:41 -163.823769 0.239642 BFGS: 118 13:34:41 -163.834162 0.219293 BFGS: 119 13:34:41 -163.843892 0.198343 BFGS: 120 13:34:41 -163.852905 0.176793 BFGS: 121 13:34:41 -163.861137 0.154632 BFGS: 122 13:34:41 -163.868516 0.131848 BFGS: 123 13:34:41 -163.874959 0.108428 BFGS: 124 13:34:41 -163.880376 0.089057 BFGS: 125 13:34:41 -163.884660 0.072012 BFGS: 126 13:34:41 -163.887687 0.066286 BFGS: 127 13:34:41 -163.889286 0.061145 BFGS: 128 13:34:41 -163.889604 0.058541 BFGS: 129 13:34:41 -163.890045 0.054412 BFGS: 130 13:34:41 -163.890339 0.052058 BFGS: 131 13:34:42 -163.890547 0.051476 BFGS: 132 13:34:42 -163.890814 0.051503 BFGS: 133 13:34:42 -163.891338 0.050912 BFGS: 134 13:34:42 -163.892217 0.047163 BFGS: 135 13:34:42 -163.893239 0.038085 BFGS: 136 13:34:42 -163.893873 0.032157 BFGS: 137 13:34:42 -163.894081 0.020189 BFGS: 138 13:34:42 -163.894147 0.010819 BFGS: 139 13:34:42 -163.894182 0.003839 BFGS: 140 13:34:42 -163.894195 0.003667 BFGS: 141 13:34:42 -163.894198 0.002135 BFGS: 142 13:34:42 -163.894200 0.001154 BFGS: 143 13:34:42 -163.894200 0.000663 BFGS: 144 13:34:42 -163.894200 0.000360 BFGS: 145 13:34:42 -163.894200 0.000173 BFGS: 146 13:34:42 -163.894200 0.000065 BFGS: 147 13:34:42 -163.894200 0.000021 BFGS: 148 13:34:42 -163.894200 0.000011 BFGS: 149 13:34:42 -163.894200 0.000002 BFGS: 150 13:34:42 -163.894200 0.000000 BFGS: 151 13:34:42 -163.894200 0.000000 Minimization converged after 151 steps. Maximum force component: 2.3057715979601938e-09 eV/Angstrom Maximum stress component: 5.30121297485515e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 2.49306976e-52 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.49306976e-52 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.99875626e-01 2.50000000e-01] [5.00000000e-01 8.00124374e-01 2.50000000e-01] [1.48487974e-33 8.00124374e-01 7.50000000e-01] [5.00000000e-01 1.99875626e-01 7.50000000e-01] [2.50000000e-01 4.45212746e-37 8.56435557e-01] [7.50000000e-01 0.00000000e+00 6.43564443e-01] [7.50000000e-01 5.79040022e-37 1.43564443e-01] [2.50000000e-01 0.00000000e+00 3.56435557e-01] [8.86930794e-02 8.66771935e-01 8.83818271e-01] [4.11306921e-01 1.33228065e-01 8.83818271e-01] [9.11306921e-01 8.66771935e-01 6.16181729e-01] [5.88693079e-01 1.33228065e-01 6.16181729e-01] [9.11306921e-01 1.33228065e-01 1.16181729e-01] [5.88693079e-01 8.66771935e-01 1.16181729e-01] [8.86930794e-02 1.33228065e-01 3.83818271e-01] [4.11306921e-01 8.66771935e-01 3.83818271e-01]] cellpar = Cell([[8.646464465603447, -5.69225537943037e-36, 0.0], [7.885254868807268e-36, 5.36038894324311, 0.0], [0.0, 0.0, 9.86454100118664]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.02312867e-29 1.46806460e-09 1.55635015e-29] [-1.36417156e-29 -1.46806460e-09 3.11270030e-29] [-6.82085779e-30 -1.46806460e-09 -7.78175074e-30] [-8.52607223e-30 1.46806460e-09 -7.78175074e-30] [ 0.00000000e+00 0.00000000e+00 2.30577160e-09] [ 0.00000000e+00 0.00000000e+00 -2.30577160e-09] [-7.77546162e-67 -5.28575159e-31 -2.30577160e-09] [ 0.00000000e+00 0.00000000e+00 2.30577160e-09] [-1.06449836e-09 -4.53103701e-11 -1.06435861e-09] [ 1.06449836e-09 4.53103701e-11 -1.06435861e-09] [ 1.06449836e-09 -4.53103701e-11 1.06435861e-09] [-1.06449836e-09 4.53103701e-11 1.06435861e-09] [ 1.06449836e-09 4.53103701e-11 1.06435861e-09] [-1.06449836e-09 -4.53103701e-11 1.06435861e-09] [-1.06449836e-09 4.53103701e-11 -1.06435861e-09] [ 1.06449836e-09 -4.53103701e-11 -1.06435861e-09]] stress = [-2.80894150e-11 5.30121297e-11 -1.84545622e-11 0.00000000e+00 0.00000000e+00 -6.80809428e-32] energy per atom = -6.8289250200343545 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0