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 17:40:22 -29.894942 0.4887 BFGS: 1 17:40:22 -29.926259 0.4432 BFGS: 2 17:40:22 -30.035226 0.3167 BFGS: 3 17:40:22 -30.048515 0.3174 BFGS: 4 17:40:22 -30.137717 0.3252 BFGS: 5 17:40:22 -30.204452 0.3563 BFGS: 6 17:40:22 -30.257662 0.3980 BFGS: 7 17:40:22 -30.305062 0.4400 BFGS: 8 17:40:22 -30.351064 0.5006 BFGS: 9 17:40:22 -30.397047 0.5491 BFGS: 10 17:40:22 -30.442178 0.5697 BFGS: 11 17:40:22 -30.485247 0.6117 BFGS: 12 17:40:22 -30.525793 0.6505 BFGS: 13 17:40:22 -30.565810 0.6824 BFGS: 14 17:40:22 -30.611692 0.7034 BFGS: 15 17:40:22 -30.670395 0.7057 BFGS: 16 17:40:22 -30.741479 0.6860 BFGS: 17 17:40:22 -30.811887 0.6530 BFGS: 18 17:40:22 -30.869554 0.6217 BFGS: 19 17:40:22 -30.916980 0.5970 BFGS: 20 17:40:22 -30.959029 0.5777 BFGS: 21 17:40:22 -30.998536 0.5749 BFGS: 22 17:40:22 -31.036963 0.5953 BFGS: 23 17:40:22 -31.074990 0.6124 BFGS: 24 17:40:23 -31.112906 0.6270 BFGS: 25 17:40:23 -31.150834 0.6397 BFGS: 26 17:40:23 -31.188903 0.6506 BFGS: 27 17:40:23 -31.227173 0.6600 BFGS: 28 17:40:23 -31.265666 0.6679 BFGS: 29 17:40:23 -31.304381 0.6745 BFGS: 30 17:40:23 -31.343313 0.6799 BFGS: 31 17:40:23 -31.382447 0.6843 BFGS: 32 17:40:23 -31.421762 0.6876 BFGS: 33 17:40:23 -31.461243 0.6896 BFGS: 34 17:40:23 -31.500823 0.6905 BFGS: 35 17:40:23 -31.540470 0.6909 BFGS: 36 17:40:23 -31.580356 0.6895 BFGS: 37 17:40:23 -31.620240 0.6872 BFGS: 38 17:40:23 -31.660091 0.6842 BFGS: 39 17:40:23 -31.699882 0.6804 BFGS: 40 17:40:23 -31.739585 0.6759 BFGS: 41 17:40:23 -31.779166 0.6703 BFGS: 42 17:40:23 -31.818564 0.6640 BFGS: 43 17:40:23 -31.857755 0.6571 BFGS: 44 17:40:23 -31.896730 0.6494 BFGS: 45 17:40:23 -31.935455 0.6410 BFGS: 46 17:40:23 -31.973898 0.6320 BFGS: 47 17:40:23 -32.012042 0.6219 BFGS: 48 17:40:23 -32.049910 0.6101 BFGS: 49 17:40:23 -32.087398 0.5972 BFGS: 50 17:40:23 -32.124358 0.5837 BFGS: 51 17:40:23 -32.160776 0.5695 BFGS: 52 17:40:23 -32.196585 0.5548 BFGS: 53 17:40:23 -32.231774 0.5397 BFGS: 54 17:40:23 -32.266319 0.5240 BFGS: 55 17:40:23 -32.300172 0.5077 BFGS: 56 17:40:23 -32.333305 0.4910 BFGS: 57 17:40:23 -32.365688 0.4738 BFGS: 58 17:40:23 -32.397291 0.4561 BFGS: 59 17:40:23 -32.428083 0.4381 BFGS: 60 17:40:23 -32.458035 0.4196 BFGS: 61 17:40:23 -32.487119 0.4009 BFGS: 62 17:40:23 -32.515305 0.3818 BFGS: 63 17:40:23 -32.542567 0.3625 BFGS: 64 17:40:23 -32.568877 0.3429 BFGS: 65 17:40:23 -32.594211 0.3232 BFGS: 66 17:40:23 -32.618544 0.3034 BFGS: 67 17:40:23 -32.641854 0.2835 BFGS: 68 17:40:23 -32.664121 0.2636 BFGS: 69 17:40:23 -32.685326 0.2513 BFGS: 70 17:40:23 -32.705453 0.2510 BFGS: 71 17:40:23 -32.724489 0.2496 BFGS: 72 17:40:23 -32.742424 0.2472 BFGS: 73 17:40:23 -32.759252 0.2437 BFGS: 74 17:40:23 -32.774968 0.2392 BFGS: 75 17:40:23 -32.789573 0.2336 BFGS: 76 17:40:23 -32.803070 0.2268 BFGS: 77 17:40:23 -32.815468 0.2190 BFGS: 78 17:40:23 -32.826777 0.2101 BFGS: 79 17:40:23 -32.837013 0.2000 BFGS: 80 17:40:23 -32.846194 0.1887 BFGS: 81 17:40:23 -32.854346 0.1814 BFGS: 82 17:40:23 -32.861499 0.1783 BFGS: 83 17:40:23 -32.867684 0.1750 BFGS: 84 17:40:23 -32.872977 0.1713 BFGS: 85 17:40:23 -32.877412 0.1673 BFGS: 86 17:40:23 -32.881058 0.1632 BFGS: 87 17:40:23 -32.883986 0.1590 BFGS: 88 17:40:23 -32.886339 0.1544 BFGS: 89 17:40:23 -32.888441 0.1493 BFGS: 90 17:40:23 -32.890531 0.1457 BFGS: 91 17:40:23 -32.895028 0.1409 BFGS: 92 17:40:23 -32.899433 0.1383 BFGS: 93 17:40:23 -32.902476 0.1368 BFGS: 94 17:40:23 -32.905090 0.1351 BFGS: 95 17:40:23 -32.907522 0.1324 BFGS: 96 17:40:23 -32.909969 0.1282 BFGS: 97 17:40:23 -32.912611 0.1220 BFGS: 98 17:40:23 -32.915915 0.1128 BFGS: 99 17:40:23 -32.920328 0.0995 BFGS: 100 17:40:23 -32.925561 0.1075 BFGS: 101 17:40:23 -32.930797 0.1130 BFGS: 102 17:40:23 -32.936056 0.1161 BFGS: 103 17:40:23 -32.941274 0.1170 BFGS: 104 17:40:23 -32.946393 0.1159 BFGS: 105 17:40:23 -32.951237 0.1130 BFGS: 106 17:40:23 -32.955660 0.1087 BFGS: 107 17:40:23 -32.959873 0.1147 BFGS: 108 17:40:23 -32.963980 0.1212 BFGS: 109 17:40:23 -32.967992 0.1238 BFGS: 110 17:40:23 -32.971932 0.1229 BFGS: 111 17:40:23 -32.975740 0.1180 BFGS: 112 17:40:23 -32.979361 0.1086 BFGS: 113 17:40:23 -32.982685 0.0946 BFGS: 114 17:40:23 -32.985544 0.0746 BFGS: 115 17:40:23 -32.987651 0.0457 BFGS: 116 17:40:23 -32.988345 0.0199 BFGS: 117 17:40:23 -32.988534 0.0112 BFGS: 118 17:40:23 -32.988665 0.0097 BFGS: 119 17:40:23 -32.988677 0.0091 BFGS: 120 17:40:23 -32.988682 0.0086 BFGS: 121 17:40:23 -32.988692 0.0086 BFGS: 122 17:40:23 -32.988709 0.0090 BFGS: 123 17:40:23 -32.988735 0.0088 BFGS: 124 17:40:23 -32.988768 0.0097 BFGS: 125 17:40:23 -32.988810 0.0115 BFGS: 126 17:40:23 -32.988875 0.0134 BFGS: 127 17:40:23 -32.988988 0.0137 BFGS: 128 17:40:23 -32.989165 0.0125 BFGS: 129 17:40:23 -32.989351 0.0084 BFGS: 130 17:40:23 -32.989447 0.0030 BFGS: 131 17:40:23 -32.989467 0.0010 BFGS: 132 17:40:23 -32.989468 0.0004 BFGS: 133 17:40:23 -32.989468 0.0001 BFGS: 134 17:40:23 -32.989468 0.0000 BFGS: 135 17:40:23 -32.989468 0.0000 BFGS: 136 17:40:23 -32.989468 0.0000 BFGS: 137 17:40:23 -32.989468 0.0000 BFGS: 138 17:40:23 -32.989468 0.0000 BFGS: 139 17:40:23 -32.989468 0.0000 BFGS: 140 17:40:23 -32.989468 0.0000 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