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_BroughtonMeliVashishta_1997_SiO__SM_422553794879_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 11:56:46 -29.894942 0.488718 BFGS: 1 11:56:46 -29.926259 0.443156 BFGS: 2 11:56:46 -30.035226 0.316734 BFGS: 3 11:56:46 -30.048515 0.317425 BFGS: 4 11:56:46 -30.137717 0.325235 BFGS: 5 11:56:47 -30.204452 0.356300 BFGS: 6 11:56:47 -30.257662 0.398027 BFGS: 7 11:56:47 -30.305062 0.439956 BFGS: 8 11:56:47 -30.351064 0.500609 BFGS: 9 11:56:47 -30.397047 0.549144 BFGS: 10 11:56:47 -30.442178 0.569749 BFGS: 11 11:56:47 -30.485247 0.611692 BFGS: 12 11:56:47 -30.525793 0.650483 BFGS: 13 11:56:47 -30.565810 0.682430 BFGS: 14 11:56:48 -30.611692 0.703410 BFGS: 15 11:56:48 -30.670395 0.705740 BFGS: 16 11:56:48 -30.741479 0.686047 BFGS: 17 11:56:48 -30.811887 0.652989 BFGS: 18 11:56:48 -30.869554 0.621703 BFGS: 19 11:56:48 -30.916980 0.597015 BFGS: 20 11:56:48 -30.959029 0.577710 BFGS: 21 11:56:48 -30.998536 0.574941 BFGS: 22 11:56:48 -31.036963 0.595268 BFGS: 23 11:56:48 -31.074990 0.612375 BFGS: 24 11:56:49 -31.112906 0.626959 BFGS: 25 11:56:49 -31.150834 0.639668 BFGS: 26 11:56:49 -31.188903 0.650626 BFGS: 27 11:56:49 -31.227173 0.659983 BFGS: 28 11:56:49 -31.265666 0.667902 BFGS: 29 11:56:49 -31.304381 0.674520 BFGS: 30 11:56:49 -31.343313 0.679948 BFGS: 31 11:56:49 -31.382447 0.684283 BFGS: 32 11:56:49 -31.421762 0.687609 BFGS: 33 11:56:50 -31.461243 0.689592 BFGS: 34 11:56:50 -31.500823 0.690535 BFGS: 35 11:56:50 -31.540470 0.690889 BFGS: 36 11:56:50 -31.580356 0.689461 BFGS: 37 11:56:50 -31.620240 0.687215 BFGS: 38 11:56:50 -31.660091 0.684190 BFGS: 39 11:56:50 -31.699882 0.680405 BFGS: 40 11:56:50 -31.739585 0.675872 BFGS: 41 11:56:50 -31.779166 0.670292 BFGS: 42 11:56:50 -31.818564 0.664013 BFGS: 43 11:56:50 -31.857755 0.657085 BFGS: 44 11:56:51 -31.896730 0.649422 BFGS: 45 11:56:51 -31.935455 0.641050 BFGS: 46 11:56:51 -31.973898 0.631993 BFGS: 47 11:56:51 -32.012042 0.621933 BFGS: 48 11:56:51 -32.049910 0.610145 BFGS: 49 11:56:51 -32.087398 0.597172 BFGS: 50 11:56:51 -32.124358 0.583658 BFGS: 51 11:56:51 -32.160776 0.569477 BFGS: 52 11:56:51 -32.196585 0.554800 BFGS: 53 11:56:51 -32.231774 0.539698 BFGS: 54 11:56:51 -32.266319 0.523975 BFGS: 55 11:56:52 -32.300172 0.507734 BFGS: 56 11:56:52 -32.333305 0.490993 BFGS: 57 11:56:52 -32.365688 0.473777 BFGS: 58 11:56:52 -32.397291 0.456123 BFGS: 59 11:56:52 -32.428083 0.438060 BFGS: 60 11:56:52 -32.458035 0.419624 BFGS: 61 11:56:52 -32.487119 0.400851 BFGS: 62 11:56:52 -32.515305 0.381780 BFGS: 63 11:56:52 -32.542567 0.362451 BFGS: 64 11:56:52 -32.568877 0.342908 BFGS: 65 11:56:52 -32.594211 0.323197 BFGS: 66 11:56:52 -32.618544 0.303366 BFGS: 67 11:56:53 -32.641854 0.283469 BFGS: 68 11:56:53 -32.664121 0.263562 BFGS: 69 11:56:53 -32.685326 0.251337 BFGS: 70 11:56:53 -32.705453 0.250979 BFGS: 71 11:56:53 -32.724489 0.249602 BFGS: 72 11:56:53 -32.742424 0.247185 BFGS: 73 11:56:53 -32.759252 0.243715 BFGS: 74 11:56:53 -32.774968 0.239175 BFGS: 75 11:56:53 -32.789573 0.233554 BFGS: 76 11:56:53 -32.803070 0.226838 BFGS: 77 11:56:53 -32.815468 0.219020 BFGS: 78 11:56:54 -32.826777 0.210080 BFGS: 79 11:56:54 -32.837013 0.199983 BFGS: 80 11:56:54 -32.846194 0.188707 BFGS: 81 11:56:54 -32.854346 0.181362 BFGS: 82 11:56:54 -32.861499 0.178339 BFGS: 83 11:56:54 -32.867684 0.174973 BFGS: 84 11:56:54 -32.872977 0.171266 BFGS: 85 11:56:54 -32.877412 0.167307 BFGS: 86 11:56:54 -32.881058 0.163168 BFGS: 87 11:56:54 -32.883986 0.158960 BFGS: 88 11:56:54 -32.886339 0.154390 BFGS: 89 11:56:54 -32.888441 0.149297 BFGS: 90 11:56:55 -32.890531 0.145666 BFGS: 91 11:56:55 -32.895028 0.140888 BFGS: 92 11:56:55 -32.899433 0.138316 BFGS: 93 11:56:55 -32.902476 0.136770 BFGS: 94 11:56:55 -32.905090 0.135074 BFGS: 95 11:56:55 -32.907522 0.132355 BFGS: 96 11:56:55 -32.909969 0.128180 BFGS: 97 11:56:55 -32.912611 0.122020 BFGS: 98 11:56:55 -32.915915 0.112844 BFGS: 99 11:56:55 -32.920328 0.099515 BFGS: 100 11:56:55 -32.925561 0.107472 BFGS: 101 11:56:55 -32.930797 0.112960 BFGS: 102 11:56:56 -32.936056 0.116108 BFGS: 103 11:56:56 -32.941274 0.117047 BFGS: 104 11:56:56 -32.946393 0.115913 BFGS: 105 11:56:56 -32.951237 0.112957 BFGS: 106 11:56:56 -32.955660 0.108664 BFGS: 107 11:56:56 -32.959873 0.114728 BFGS: 108 11:56:56 -32.963980 0.121188 BFGS: 109 11:56:56 -32.967992 0.123783 BFGS: 110 11:56:56 -32.971932 0.122865 BFGS: 111 11:56:56 -32.975740 0.117965 BFGS: 112 11:56:56 -32.979361 0.108595 BFGS: 113 11:56:57 -32.982685 0.094596 BFGS: 114 11:56:57 -32.985544 0.074620 BFGS: 115 11:56:57 -32.987651 0.045690 BFGS: 116 11:56:57 -32.988345 0.019941 BFGS: 117 11:56:57 -32.988534 0.011245 BFGS: 118 11:56:57 -32.988665 0.009700 BFGS: 119 11:56:57 -32.988677 0.009064 BFGS: 120 11:56:57 -32.988682 0.008615 BFGS: 121 11:56:57 -32.988692 0.008551 BFGS: 122 11:56:57 -32.988709 0.009026 BFGS: 123 11:56:57 -32.988735 0.008757 BFGS: 124 11:56:57 -32.988768 0.009692 BFGS: 125 11:56:58 -32.988810 0.011486 BFGS: 126 11:56:58 -32.988875 0.013393 BFGS: 127 11:56:58 -32.988988 0.013664 BFGS: 128 11:56:58 -32.989165 0.012478 BFGS: 129 11:56:58 -32.989351 0.008440 BFGS: 130 11:56:58 -32.989447 0.003016 BFGS: 131 11:56:58 -32.989467 0.000957 BFGS: 132 11:56:58 -32.989468 0.000399 BFGS: 133 11:56:58 -32.989468 0.000101 BFGS: 134 11:56:58 -32.989468 0.000033 BFGS: 135 11:56:58 -32.989468 0.000007 BFGS: 136 11:56:58 -32.989468 0.000001 BFGS: 137 11:56:59 -32.989468 0.000000 BFGS: 138 11:56:59 -32.989468 0.000000 BFGS: 139 11:56:59 -32.989468 0.000000 BFGS: 140 11:56:59 -32.989468 0.000000 Minimization converged after 140 steps. Maximum force component: 2.348895619674885e-09 eV/Angstrom Maximum stress component: 3.00193304947366e-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 2.74870063e-52 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.74870063e-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] [8.21107411e-33 2.10099661e-01 2.50000000e-01] [5.00000000e-01 7.89900339e-01 2.50000000e-01] [0.00000000e+00 7.89900339e-01 7.50000000e-01] [5.00000000e-01 2.10099661e-01 7.50000000e-01] [2.50000000e-01 4.21958760e-36 8.43988355e-01] [7.50000000e-01 1.44742015e-36 6.56011645e-01] [7.50000000e-01 0.00000000e+00 1.56011645e-01] [2.50000000e-01 7.80784850e-37 3.43988355e-01] [9.33067586e-02 8.66363417e-01 8.83061246e-01] [4.06693241e-01 1.33636583e-01 8.83061246e-01] [9.06693241e-01 8.66363417e-01 6.16938754e-01] [5.93306759e-01 1.33636583e-01 6.16938754e-01] [9.06693241e-01 1.33636583e-01 1.16938754e-01] [5.93306759e-01 8.66363417e-01 1.16938754e-01] [9.33067586e-02 1.33636583e-01 3.83061246e-01] [4.06693241e-01 8.66363417e-01 3.83061246e-01]] cellpar = Cell([[8.552565619981088, -2.101688212843681e-36, 0.0], [-4.843451418729204e-36, 5.469603094891036, 0.0], [0.0, 0.0, 9.543738233518308]]) 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] [-1.68669616e-30 -1.70178025e-09 0.00000000e+00] [ 1.68669616e-30 1.70178025e-09 0.00000000e+00] [ 8.43348082e-31 1.70178025e-09 0.00000000e+00] [ 2.95171829e-30 -1.70178025e-09 1.73696398e-31] [-6.32511062e-31 -1.34836127e-31 5.78461372e-11] [ 0.00000000e+00 0.00000000e+00 -5.78461372e-11] [ 0.00000000e+00 0.00000000e+00 -5.78461372e-11] [ 4.21674041e-31 -1.34836127e-31 5.78461372e-11] [-1.54313479e-09 -1.42611749e-09 -2.34889562e-09] [ 1.54313479e-09 1.42611749e-09 -2.34889562e-09] [ 1.54313479e-09 -1.42611749e-09 2.34889562e-09] [-1.54313479e-09 1.42611749e-09 2.34889562e-09] [ 1.54313479e-09 1.42611749e-09 2.34889562e-09] [-1.54313479e-09 -1.42611749e-09 2.34889562e-09] [-1.54313479e-09 1.42611749e-09 -2.34889562e-09] [ 1.54313479e-09 -1.42611749e-09 -2.34889562e-09]] stress = [ 1.37442075e-11 -9.37394862e-12 3.00193305e-11 0.00000000e+00 0.00000000e+00 1.55657976e-47] energy per atom = -1.3745611783597829 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0