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 19:13:19 -159.754652 1.5956 BFGS: 1 19:13:19 -159.984191 0.8716 BFGS: 2 19:13:19 -160.069084 0.8935 BFGS: 3 19:13:19 -160.158959 0.9576 BFGS: 4 19:13:19 -160.215646 0.9658 BFGS: 5 19:13:19 -160.275944 0.9341 BFGS: 6 19:13:19 -160.336828 0.8870 BFGS: 7 19:13:19 -160.397869 0.8346 BFGS: 8 19:13:19 -160.458138 0.7815 BFGS: 9 19:13:19 -160.516893 0.7260 BFGS: 10 19:13:19 -160.573881 0.6737 BFGS: 11 19:13:19 -160.628935 0.6247 BFGS: 12 19:13:19 -160.681971 0.5817 BFGS: 13 19:13:19 -160.733353 0.5666 BFGS: 14 19:13:19 -160.783053 0.5541 BFGS: 15 19:13:19 -160.831270 0.5606 BFGS: 16 19:13:19 -160.878162 0.5680 BFGS: 17 19:13:19 -160.923800 0.5755 BFGS: 18 19:13:19 -160.968340 0.5840 BFGS: 19 19:13:19 -161.011895 0.5931 BFGS: 20 19:13:19 -161.054572 0.6028 BFGS: 21 19:13:19 -161.096472 0.6130 BFGS: 22 19:13:19 -161.137664 0.6234 BFGS: 23 19:13:19 -161.178180 0.6340 BFGS: 24 19:13:19 -161.218126 0.6435 BFGS: 25 19:13:19 -161.257607 0.6540 BFGS: 26 19:13:19 -161.296967 0.6678 BFGS: 27 19:13:19 -161.336329 0.6817 BFGS: 28 19:13:19 -161.375828 0.6953 BFGS: 29 19:13:19 -161.415614 0.7085 BFGS: 30 19:13:19 -161.455804 0.7213 BFGS: 31 19:13:19 -161.496492 0.7336 BFGS: 32 19:13:19 -161.537751 0.7455 BFGS: 33 19:13:19 -161.579637 0.7568 BFGS: 34 19:13:19 -161.622193 0.7677 BFGS: 35 19:13:19 -161.665354 0.7771 BFGS: 36 19:13:19 -161.708904 0.7859 BFGS: 37 19:13:19 -161.752879 0.7942 BFGS: 38 19:13:19 -161.797306 0.8021 BFGS: 39 19:13:19 -161.842202 0.8095 BFGS: 40 19:13:19 -161.887570 0.8165 BFGS: 41 19:13:19 -161.933408 0.8232 BFGS: 42 19:13:19 -161.979707 0.8294 BFGS: 43 19:13:19 -162.026456 0.8354 BFGS: 44 19:13:19 -162.073551 0.8383 BFGS: 45 19:13:19 -162.120626 0.8386 BFGS: 46 19:13:19 -162.167770 0.8378 BFGS: 47 19:13:19 -162.214872 0.8379 BFGS: 48 19:13:19 -162.261862 0.8392 BFGS: 49 19:13:19 -162.308693 0.8396 BFGS: 50 19:13:19 -162.355143 0.8385 BFGS: 51 19:13:19 -162.401118 0.8350 BFGS: 52 19:13:20 -162.446476 0.8299 BFGS: 53 19:13:20 -162.491206 0.8239 BFGS: 54 19:13:20 -162.535249 0.8172 BFGS: 55 19:13:20 -162.578565 0.8099 BFGS: 56 19:13:20 -162.621125 0.8021 BFGS: 57 19:13:20 -162.662897 0.7939 BFGS: 58 19:13:20 -162.703868 0.7853 BFGS: 59 19:13:20 -162.744027 0.7764 BFGS: 60 19:13:20 -162.783357 0.7673 BFGS: 61 19:13:20 -162.821846 0.7578 BFGS: 62 19:13:20 -162.859480 0.7481 BFGS: 63 19:13:20 -162.896246 0.7380 BFGS: 64 19:13:20 -162.932133 0.7276 BFGS: 65 19:13:20 -162.967127 0.7168 BFGS: 66 19:13:20 -163.001215 0.7057 BFGS: 67 19:13:20 -163.034385 0.6942 BFGS: 68 19:13:20 -163.066627 0.6824 BFGS: 69 19:13:20 -163.097931 0.6702 BFGS: 70 19:13:20 -163.128287 0.6577 BFGS: 71 19:13:20 -163.157686 0.6449 BFGS: 72 19:13:20 -163.186127 0.6321 BFGS: 73 19:13:20 -163.213627 0.6189 BFGS: 74 19:13:20 -163.240181 0.6054 BFGS: 75 19:13:20 -163.265784 0.5916 BFGS: 76 19:13:20 -163.290435 0.5776 BFGS: 77 19:13:20 -163.314134 0.5632 BFGS: 78 19:13:20 -163.336883 0.5486 BFGS: 79 19:13:20 -163.358684 0.5337 BFGS: 80 19:13:20 -163.379543 0.5186 BFGS: 81 19:13:20 -163.399467 0.5032 BFGS: 82 19:13:20 -163.418466 0.4877 BFGS: 83 19:13:20 -163.436553 0.4719 BFGS: 84 19:13:20 -163.453744 0.4560 BFGS: 85 19:13:20 -163.470057 0.4398 BFGS: 86 19:13:20 -163.485513 0.4236 BFGS: 87 19:13:20 -163.500140 0.4072 BFGS: 88 19:13:20 -163.513968 0.3907 BFGS: 89 19:13:20 -163.527117 0.3741 BFGS: 90 19:13:20 -163.539534 0.3579 BFGS: 91 19:13:20 -163.551263 0.3419 BFGS: 92 19:13:20 -163.562340 0.3316 BFGS: 93 19:13:20 -163.572800 0.3351 BFGS: 94 19:13:20 -163.582677 0.3384 BFGS: 95 19:13:20 -163.592010 0.3413 BFGS: 96 19:13:20 -163.600825 0.3440 BFGS: 97 19:13:20 -163.609133 0.3465 BFGS: 98 19:13:20 -163.616937 0.3490 BFGS: 99 19:13:20 -163.624344 0.3514 BFGS: 100 19:13:20 -163.631483 0.3534 BFGS: 101 19:13:20 -163.638503 0.3549 BFGS: 102 19:13:20 -163.645577 0.3559 BFGS: 103 19:13:20 -163.652907 0.3562 BFGS: 104 19:13:20 -163.660731 0.3558 BFGS: 105 19:13:20 -163.669317 0.3546 BFGS: 106 19:13:20 -163.678974 0.3526 BFGS: 107 19:13:20 -163.690056 0.3496 BFGS: 108 19:13:20 -163.702983 0.3454 BFGS: 109 19:13:20 -163.718271 0.3398 BFGS: 110 19:13:20 -163.734185 0.3334 BFGS: 111 19:13:20 -163.748813 0.3270 BFGS: 112 19:13:20 -163.762693 0.3205 BFGS: 113 19:13:20 -163.776096 0.3139 BFGS: 114 19:13:20 -163.788931 0.2970 BFGS: 115 19:13:20 -163.801139 0.2785 BFGS: 116 19:13:20 -163.812752 0.2594 BFGS: 117 19:13:20 -163.823769 0.2396 BFGS: 118 19:13:20 -163.834162 0.2193 BFGS: 119 19:13:20 -163.843892 0.1983 BFGS: 120 19:13:20 -163.852905 0.1768 BFGS: 121 19:13:20 -163.861137 0.1546 BFGS: 122 19:13:20 -163.868516 0.1318 BFGS: 123 19:13:20 -163.874959 0.1084 BFGS: 124 19:13:20 -163.880376 0.0891 BFGS: 125 19:13:20 -163.884660 0.0720 BFGS: 126 19:13:20 -163.887687 0.0663 BFGS: 127 19:13:20 -163.889286 0.0611 BFGS: 128 19:13:20 -163.889604 0.0585 BFGS: 129 19:13:20 -163.890045 0.0544 BFGS: 130 19:13:20 -163.890339 0.0521 BFGS: 131 19:13:20 -163.890547 0.0515 BFGS: 132 19:13:20 -163.890814 0.0515 BFGS: 133 19:13:20 -163.891338 0.0509 BFGS: 134 19:13:20 -163.892217 0.0472 BFGS: 135 19:13:20 -163.893239 0.0381 BFGS: 136 19:13:20 -163.893873 0.0322 BFGS: 137 19:13:20 -163.894081 0.0202 BFGS: 138 19:13:20 -163.894147 0.0108 BFGS: 139 19:13:20 -163.894182 0.0038 BFGS: 140 19:13:20 -163.894195 0.0037 BFGS: 141 19:13:20 -163.894198 0.0021 BFGS: 142 19:13:20 -163.894200 0.0012 BFGS: 143 19:13:20 -163.894200 0.0007 BFGS: 144 19:13:20 -163.894200 0.0004 BFGS: 145 19:13:20 -163.894200 0.0002 BFGS: 146 19:13:20 -163.894200 0.0001 BFGS: 147 19:13:20 -163.894200 0.0000 BFGS: 148 19:13:20 -163.894200 0.0000 BFGS: 149 19:13:20 -163.894200 0.0000 BFGS: 150 19:13:20 -163.894200 0.0000 BFGS: 151 19:13:20 -163.894200 0.0000 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