element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 09:43:31 -66.654763 1.782022 BFGS: 1 09:43:31 -66.727648 1.558992 BFGS: 2 09:43:31 -66.828998 1.129317 BFGS: 3 09:43:31 -66.910561 1.199367 BFGS: 4 09:43:31 -66.982208 1.241577 BFGS: 5 09:43:31 -67.048776 1.274548 BFGS: 6 09:43:31 -67.105673 1.273208 BFGS: 7 09:43:31 -67.155531 1.248262 BFGS: 8 09:43:31 -67.200978 1.209603 BFGS: 9 09:43:31 -67.244771 1.223489 BFGS: 10 09:43:31 -67.289932 1.291303 BFGS: 11 09:43:31 -67.341301 1.391625 BFGS: 12 09:43:31 -67.403246 1.516828 BFGS: 13 09:43:31 -67.477129 1.649414 BFGS: 14 09:43:31 -67.561846 1.770429 BFGS: 15 09:43:31 -67.655441 1.867324 BFGS: 16 09:43:31 -67.756692 1.936075 BFGS: 17 09:43:31 -67.865974 1.979728 BFGS: 18 09:43:31 -67.984508 2.005991 BFGS: 19 09:43:31 -68.113714 2.022060 BFGS: 20 09:43:31 -68.256686 2.032784 BFGS: 21 09:43:31 -68.417355 2.075791 BFGS: 22 09:43:31 -68.562612 2.105603 BFGS: 23 09:43:31 -68.690030 2.081714 BFGS: 24 09:43:31 -68.807124 2.028480 BFGS: 25 09:43:31 -68.917037 1.954362 BFGS: 26 09:43:31 -69.020507 1.864936 BFGS: 27 09:43:32 -69.117933 1.763234 BFGS: 28 09:43:32 -69.209242 1.651695 BFGS: 29 09:43:32 -69.294365 1.532100 BFGS: 30 09:43:32 -69.373079 1.405813 BFGS: 31 09:43:32 -69.445254 1.273928 BFGS: 32 09:43:32 -69.510696 1.137584 BFGS: 33 09:43:32 -69.569320 0.997717 BFGS: 34 09:43:32 -69.621039 0.855314 BFGS: 35 09:43:32 -69.665984 0.732854 BFGS: 36 09:43:32 -69.707930 0.706600 BFGS: 37 09:43:32 -69.747910 0.682910 BFGS: 38 09:43:32 -69.786442 0.659724 BFGS: 39 09:43:32 -69.823587 0.636120 BFGS: 40 09:43:32 -69.860892 0.671458 BFGS: 41 09:43:32 -69.901087 0.760256 BFGS: 42 09:43:32 -69.945604 0.784228 BFGS: 43 09:43:32 -69.990103 0.805460 BFGS: 44 09:43:32 -70.034509 0.821531 BFGS: 45 09:43:32 -70.078621 0.831804 BFGS: 46 09:43:32 -70.122241 0.835879 BFGS: 47 09:43:32 -70.165176 0.876050 BFGS: 48 09:43:32 -70.207254 0.999731 BFGS: 49 09:43:32 -70.248329 1.116718 BFGS: 50 09:43:32 -70.288289 1.227286 BFGS: 51 09:43:32 -70.327065 1.331721 BFGS: 52 09:43:32 -70.364632 1.430332 BFGS: 53 09:43:32 -70.401033 1.523467 BFGS: 54 09:43:32 -70.436502 1.611722 BFGS: 55 09:43:32 -70.471183 1.695690 BFGS: 56 09:43:32 -70.505224 1.775701 BFGS: 57 09:43:32 -70.538791 1.852146 BFGS: 58 09:43:32 -70.572065 1.925428 BFGS: 59 09:43:32 -70.605233 1.995948 BFGS: 60 09:43:32 -70.638485 2.064084 BFGS: 61 09:43:32 -70.671995 2.130175 BFGS: 62 09:43:32 -70.705925 2.194510 BFGS: 63 09:43:32 -70.740412 2.257317 BFGS: 64 09:43:32 -70.775568 2.318758 BFGS: 65 09:43:32 -70.811481 2.378927 BFGS: 66 09:43:32 -70.848215 2.437851 BFGS: 67 09:43:32 -70.885814 2.495492 BFGS: 68 09:43:32 -70.924234 2.545534 BFGS: 69 09:43:32 -70.963515 2.594510 BFGS: 70 09:43:32 -71.003733 2.643540 BFGS: 71 09:43:32 -71.044919 2.692091 BFGS: 72 09:43:32 -71.087087 2.739622 BFGS: 73 09:43:32 -71.130237 2.785581 BFGS: 74 09:43:32 -71.174361 2.829406 BFGS: 75 09:43:32 -71.219446 2.870527 BFGS: 76 09:43:32 -71.265477 2.908370 BFGS: 77 09:43:32 -71.312440 2.942361 BFGS: 78 09:43:32 -71.360320 2.971963 BFGS: 79 09:43:32 -71.409088 2.997230 BFGS: 80 09:43:32 -71.458735 3.016911 BFGS: 81 09:43:32 -71.509256 3.030452 BFGS: 82 09:43:32 -71.560652 3.037304 BFGS: 83 09:43:32 -71.612926 3.036924 BFGS: 84 09:43:32 -71.666085 3.028782 BFGS: 85 09:43:32 -71.720137 3.012354 BFGS: 86 09:43:32 -71.776255 2.987005 BFGS: 87 09:43:32 -71.833742 2.952342 BFGS: 88 09:43:32 -71.892594 2.908574 BFGS: 89 09:43:32 -71.952437 2.856196 BFGS: 90 09:43:32 -72.012905 2.795626 BFGS: 91 09:43:32 -72.073650 2.761006 BFGS: 92 09:43:32 -72.134348 2.744590 BFGS: 93 09:43:32 -72.194396 2.689824 BFGS: 94 09:43:32 -72.252509 2.601757 BFGS: 95 09:43:32 -72.310037 2.530658 BFGS: 96 09:43:32 -72.366891 2.467194 BFGS: 97 09:43:32 -72.422868 2.406353 BFGS: 98 09:43:32 -72.477757 2.344525 BFGS: 99 09:43:32 -72.531295 2.278241 BFGS: 100 09:43:32 -72.583371 2.208852 BFGS: 101 09:43:32 -72.635080 2.137528 BFGS: 102 09:43:32 -72.684017 2.072182 BFGS: 103 09:43:32 -72.729629 2.013156 BFGS: 104 09:43:32 -72.773022 1.958877 BFGS: 105 09:43:32 -72.815814 1.907325 BFGS: 106 09:43:32 -72.858774 1.857679 BFGS: 107 09:43:32 -72.901999 1.810292 BFGS: 108 09:43:32 -72.945500 1.765957 BFGS: 109 09:43:32 -72.989202 1.725897 BFGS: 110 09:43:32 -73.032925 1.691761 BFGS: 111 09:43:32 -73.076469 1.665224 BFGS: 112 09:43:32 -73.119791 1.646892 BFGS: 113 09:43:32 -73.163014 1.635335 BFGS: 114 09:43:32 -73.206159 1.627493 BFGS: 115 09:43:32 -73.248881 1.620058 BFGS: 116 09:43:32 -73.292285 1.605582 BFGS: 117 09:43:32 -73.337458 1.575887 BFGS: 118 09:43:32 -73.383925 1.526141 BFGS: 119 09:43:33 -73.430472 1.452866 BFGS: 120 09:43:33 -73.475289 1.353430 BFGS: 121 09:43:33 -73.516961 1.220033 BFGS: 122 09:43:33 -73.552090 1.100960 BFGS: 123 09:43:33 -73.580929 0.984807 BFGS: 124 09:43:33 -73.603778 0.865725 BFGS: 125 09:43:33 -73.620932 0.863177 BFGS: 126 09:43:33 -73.633192 0.924272 BFGS: 127 09:43:33 -73.642751 0.985000 BFGS: 128 09:43:33 -73.652584 1.021327 BFGS: 129 09:43:33 -73.680622 1.078397 BFGS: 130 09:43:33 -73.732721 1.122984 BFGS: 131 09:43:33 -73.784604 1.124836 BFGS: 132 09:43:33 -73.829596 1.105022 BFGS: 133 09:43:33 -73.872181 1.072393 BFGS: 134 09:43:33 -73.913178 1.029345 BFGS: 135 09:43:33 -73.952592 0.976534 BFGS: 136 09:43:33 -73.990138 0.914047 BFGS: 137 09:43:33 -74.025483 0.844728 BFGS: 138 09:43:33 -74.057726 0.779330 BFGS: 139 09:43:33 -74.087333 0.704556 BFGS: 140 09:43:33 -74.113741 0.627683 BFGS: 141 09:43:34 -74.136900 0.545682 BFGS: 142 09:43:34 -74.156579 0.460835 BFGS: 143 09:43:34 -74.172695 0.372721 BFGS: 144 09:43:34 -74.185159 0.282315 BFGS: 145 09:43:34 -74.193948 0.189722 BFGS: 146 09:43:34 -74.199066 0.095217 BFGS: 147 09:43:34 -74.200585 0.041928 BFGS: 148 09:43:34 -74.200673 0.034222 BFGS: 149 09:43:34 -74.200835 0.003123 BFGS: 150 09:43:34 -74.200839 0.001674 BFGS: 151 09:43:34 -74.200839 0.000916 BFGS: 152 09:43:34 -74.200839 0.000364 BFGS: 153 09:43:34 -74.200839 0.000063 BFGS: 154 09:43:34 -74.200839 0.000015 BFGS: 155 09:43:34 -74.200839 0.000004 BFGS: 156 09:43:34 -74.200839 0.000001 BFGS: 157 09:43:34 -74.200839 0.000000 BFGS: 158 09:43:34 -74.200839 0.000000 Minimization converged after 158 steps. Maximum force component: 8.019401598834653e-09 eV/Angstrom Maximum stress component: 4.908321165000697e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.69536837e-01 0.00000000e+00] [1.50047721e-37 7.30463163e-01 2.94320442e-32] [0.00000000e+00 7.69536837e-01 5.00000000e-01] [0.00000000e+00 2.30463163e-01 5.00000000e-01] [5.00000000e-01 2.69536837e-01 5.00000000e-01] [5.00000000e-01 7.30463163e-01 5.00000000e-01] [5.00000000e-01 7.69536837e-01 0.00000000e+00] [5.00000000e-01 2.30463163e-01 0.00000000e+00] [2.30463163e-01 1.00000000e+00 0.00000000e+00] [7.69536837e-01 1.00000000e+00 2.40241658e-37] [2.30463163e-01 5.00000000e-01 5.00000000e-01] [7.69536837e-01 5.00000000e-01 5.00000000e-01] [7.30463163e-01 1.00000000e+00 5.00000000e-01] [2.69536837e-01 1.00000000e+00 5.00000000e-01] [7.30463163e-01 5.00000000e-01 0.00000000e+00] [2.69536837e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[7.187530269664208, -7.052039433583999e-54, 6.395159184781394e-37], [5.991581235917822e-54, 7.187530271867784, 2.4628409462274727e-16], [4.555631241483173e-37, 1.0664625187179196e-16, 5.025523153271931]]) forces = [[-6.68503566e-63 -8.01940160e-09 -2.74788556e-25] [ 6.68503566e-63 8.01940160e-09 2.74788556e-25] [-6.68503566e-63 -8.01940160e-09 -2.74788556e-25] [ 6.68503566e-63 8.01940160e-09 2.74788556e-25] [-6.68503566e-63 -8.01940160e-09 -2.74788556e-25] [ 6.68503566e-63 8.01940160e-09 2.74788556e-25] [-6.68503566e-63 -8.01940160e-09 -2.74788556e-25] [ 6.68503566e-63 8.01940160e-09 2.74788556e-25] [ 9.46686823e-10 -9.28841000e-64 8.42321730e-47] [-9.46686823e-10 -4.42965753e-32 -8.57500159e-47] [ 9.46686823e-10 -2.10322647e-47 -9.91109686e-31] [-9.46686823e-10 2.10322647e-47 9.91109686e-31] [ 9.46686823e-10 1.05161323e-47 4.95554843e-31] [-9.46686823e-10 -1.05161323e-47 -4.95554843e-31] [ 9.46686823e-10 -1.57741985e-47 -7.43332264e-31] [-9.46686823e-10 1.05161323e-47 4.95554843e-31]] stress = [-3.23064243e-10 2.96306304e-11 -4.90832117e-10 5.68920071e-88 -6.82479311e-34 2.94009194e-64] energy per atom = -4.6375524323703115 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oF16_69_gh, while relaxed is A_tI8_140_h. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.