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 17:02:18 -29.894942 0.488718 BFGS: 1 17:02:19 -29.926259 0.443156 BFGS: 2 17:02:19 -30.035226 0.316734 BFGS: 3 17:02:19 -30.048515 0.317425 BFGS: 4 17:02:19 -30.137717 0.325235 BFGS: 5 17:02:20 -30.204452 0.356300 BFGS: 6 17:02:20 -30.257662 0.398027 BFGS: 7 17:02:21 -30.305062 0.439956 BFGS: 8 17:02:21 -30.351064 0.500609 BFGS: 9 17:02:21 -30.397047 0.549144 BFGS: 10 17:02:21 -30.442178 0.569749 BFGS: 11 17:02:22 -30.485247 0.611692 BFGS: 12 17:02:22 -30.525793 0.650483 BFGS: 13 17:02:22 -30.565810 0.682430 BFGS: 14 17:02:23 -30.611692 0.703410 BFGS: 15 17:02:23 -30.670395 0.705740 BFGS: 16 17:02:24 -30.741479 0.686047 BFGS: 17 17:02:24 -30.811887 0.652989 BFGS: 18 17:02:26 -30.869554 0.621703 BFGS: 19 17:02:26 -30.916980 0.597015 BFGS: 20 17:02:26 -30.959029 0.577710 BFGS: 21 17:02:27 -30.998536 0.574941 BFGS: 22 17:02:27 -31.036963 0.595268 BFGS: 23 17:02:27 -31.074990 0.612375 BFGS: 24 17:02:27 -31.112906 0.626959 BFGS: 25 17:02:27 -31.150834 0.639668 BFGS: 26 17:02:28 -31.188903 0.650626 BFGS: 27 17:02:28 -31.227173 0.659983 BFGS: 28 17:02:28 -31.265666 0.667902 BFGS: 29 17:02:28 -31.304381 0.674520 BFGS: 30 17:02:29 -31.343313 0.679948 BFGS: 31 17:02:30 -31.382447 0.684283 BFGS: 32 17:02:31 -31.421762 0.687609 BFGS: 33 17:02:31 -31.461243 0.689592 BFGS: 34 17:02:32 -31.500823 0.690535 BFGS: 35 17:02:32 -31.540470 0.690889 BFGS: 36 17:02:33 -31.580356 0.689461 BFGS: 37 17:02:34 -31.620240 0.687215 BFGS: 38 17:02:35 -31.660091 0.684190 BFGS: 39 17:02:35 -31.699882 0.680405 BFGS: 40 17:02:36 -31.739585 0.675872 BFGS: 41 17:02:36 -31.779166 0.670292 BFGS: 42 17:02:37 -31.818564 0.664013 BFGS: 43 17:02:37 -31.857755 0.657085 BFGS: 44 17:02:37 -31.896730 0.649422 BFGS: 45 17:02:37 -31.935455 0.641050 BFGS: 46 17:02:38 -31.973898 0.631993 BFGS: 47 17:02:38 -32.012042 0.621933 BFGS: 48 17:02:38 -32.049910 0.610145 BFGS: 49 17:02:38 -32.087398 0.597172 BFGS: 50 17:02:38 -32.124358 0.583658 BFGS: 51 17:02:38 -32.160776 0.569477 BFGS: 52 17:02:38 -32.196585 0.554800 BFGS: 53 17:02:38 -32.231774 0.539698 BFGS: 54 17:02:38 -32.266319 0.523975 BFGS: 55 17:02:38 -32.300172 0.507734 BFGS: 56 17:02:38 -32.333305 0.490993 BFGS: 57 17:02:38 -32.365688 0.473777 BFGS: 58 17:02:38 -32.397291 0.456123 BFGS: 59 17:02:38 -32.428083 0.438060 BFGS: 60 17:02:38 -32.458035 0.419624 BFGS: 61 17:02:38 -32.487119 0.400851 BFGS: 62 17:02:38 -32.515305 0.381780 BFGS: 63 17:02:38 -32.542567 0.362451 BFGS: 64 17:02:39 -32.568877 0.342908 BFGS: 65 17:02:39 -32.594211 0.323197 BFGS: 66 17:02:39 -32.618544 0.303366 BFGS: 67 17:02:39 -32.641854 0.283469 BFGS: 68 17:02:39 -32.664121 0.263562 BFGS: 69 17:02:39 -32.685326 0.251337 BFGS: 70 17:02:39 -32.705453 0.250979 BFGS: 71 17:02:39 -32.724489 0.249602 BFGS: 72 17:02:39 -32.742424 0.247185 BFGS: 73 17:02:39 -32.759252 0.243715 BFGS: 74 17:02:39 -32.774968 0.239175 BFGS: 75 17:02:39 -32.789573 0.233554 BFGS: 76 17:02:39 -32.803070 0.226838 BFGS: 77 17:02:39 -32.815468 0.219020 BFGS: 78 17:02:39 -32.826777 0.210080 BFGS: 79 17:02:39 -32.837013 0.199983 BFGS: 80 17:02:39 -32.846194 0.188707 BFGS: 81 17:02:39 -32.854346 0.181362 BFGS: 82 17:02:39 -32.861499 0.178339 BFGS: 83 17:02:40 -32.867684 0.174973 BFGS: 84 17:02:40 -32.872977 0.171266 BFGS: 85 17:02:40 -32.877412 0.167307 BFGS: 86 17:02:40 -32.881058 0.163168 BFGS: 87 17:02:40 -32.883986 0.158960 BFGS: 88 17:02:40 -32.886339 0.154390 BFGS: 89 17:02:40 -32.888441 0.149297 BFGS: 90 17:02:40 -32.890531 0.145666 BFGS: 91 17:02:40 -32.895028 0.140888 BFGS: 92 17:02:40 -32.899433 0.138316 BFGS: 93 17:02:40 -32.902476 0.136770 BFGS: 94 17:02:40 -32.905090 0.135074 BFGS: 95 17:02:40 -32.907522 0.132355 BFGS: 96 17:02:40 -32.909969 0.128180 BFGS: 97 17:02:40 -32.912611 0.122020 BFGS: 98 17:02:40 -32.915915 0.112844 BFGS: 99 17:02:40 -32.920328 0.099515 BFGS: 100 17:02:40 -32.925561 0.107472 BFGS: 101 17:02:40 -32.930797 0.112960 BFGS: 102 17:02:40 -32.936056 0.116108 BFGS: 103 17:02:41 -32.941274 0.117047 BFGS: 104 17:02:41 -32.946393 0.115913 BFGS: 105 17:02:41 -32.951237 0.112957 BFGS: 106 17:02:41 -32.955660 0.108664 BFGS: 107 17:02:41 -32.959873 0.114728 BFGS: 108 17:02:41 -32.963980 0.121188 BFGS: 109 17:02:41 -32.967992 0.123783 BFGS: 110 17:02:41 -32.971932 0.122865 BFGS: 111 17:02:41 -32.975740 0.117965 BFGS: 112 17:02:41 -32.979361 0.108595 BFGS: 113 17:02:42 -32.982685 0.094596 BFGS: 114 17:02:42 -32.985544 0.074620 BFGS: 115 17:02:42 -32.987651 0.045690 BFGS: 116 17:02:43 -32.988345 0.019941 BFGS: 117 17:02:43 -32.988534 0.011245 BFGS: 118 17:02:43 -32.988665 0.009700 BFGS: 119 17:02:44 -32.988677 0.009064 BFGS: 120 17:02:44 -32.988682 0.008615 BFGS: 121 17:02:44 -32.988692 0.008551 BFGS: 122 17:02:44 -32.988709 0.009026 BFGS: 123 17:02:44 -32.988735 0.008757 BFGS: 124 17:02:44 -32.988768 0.009692 BFGS: 125 17:02:45 -32.988810 0.011486 BFGS: 126 17:02:45 -32.988875 0.013393 BFGS: 127 17:02:45 -32.988988 0.013664 BFGS: 128 17:02:45 -32.989165 0.012478 BFGS: 129 17:02:45 -32.989351 0.008440 BFGS: 130 17:02:46 -32.989447 0.003016 BFGS: 131 17:02:46 -32.989467 0.000957 BFGS: 132 17:02:46 -32.989468 0.000399 BFGS: 133 17:02:46 -32.989468 0.000101 BFGS: 134 17:02:46 -32.989468 0.000033 BFGS: 135 17:02:47 -32.989468 0.000007 BFGS: 136 17:02:47 -32.989468 0.000001 BFGS: 137 17:02:47 -32.989468 0.000000 BFGS: 138 17:02:47 -32.989468 0.000000 BFGS: 139 17:02:48 -32.989468 0.000000 BFGS: 140 17:02:48 -32.989468 0.000000 Minimization converged after 140 steps. Maximum force component: 2.348900835988377e-09 eV/Angstrom Maximum stress component: 3.001942772830131e-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 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 0.00000000e+00 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] [1.83186552e-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 0.00000000e+00 8.43988355e-01] [7.50000000e-01 3.04197045e-36 6.56011645e-01] [7.50000000e-01 0.00000000e+00 1.56011645e-01] [2.50000000e-01 0.00000000e+00 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, 5.345280902959184e-36, 0.0], [-9.293119589396813e-36, 5.469603094891037, 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] [ 8.43348082e-31 -1.70178958e-09 9.41085248e-31] [ 8.43348082e-31 1.70178958e-09 0.00000000e+00] [ 1.68669616e-30 1.70178958e-09 -9.41085248e-31] [ 2.10837021e-31 -1.70178958e-09 4.70542624e-31] [ 2.10837021e-30 -1.07868901e-30 5.78437858e-11] [ 8.43348082e-31 5.39344506e-31 -5.78437858e-11] [-1.83274468e-66 1.07868901e-30 -5.78437858e-11] [-8.43348082e-31 -5.39344506e-31 5.78437858e-11] [-1.54314479e-09 -1.42612979e-09 -2.34890084e-09] [ 1.54314479e-09 1.42612979e-09 -2.34890084e-09] [ 1.54314479e-09 -1.42612979e-09 2.34890084e-09] [-1.54314479e-09 1.42612979e-09 2.34890084e-09] [ 1.54314479e-09 1.42612979e-09 2.34890084e-09] [-1.54314479e-09 -1.42612979e-09 2.34890084e-09] [-1.54314479e-09 1.42612979e-09 -2.34890084e-09] [ 1.54314479e-09 -1.42612979e-09 -2.34890084e-09]] stress = [ 1.37441408e-11 -9.37390505e-12 3.00194277e-11 0.00000000e+00 0.00000000e+00 2.98659181e-47] energy per atom = -1.374561178359784 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0