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 16:53:21 -66.654763 1.7820 BFGS: 1 16:53:21 -66.727648 1.5590 BFGS: 2 16:53:21 -66.828998 1.1293 BFGS: 3 16:53:21 -66.910561 1.1994 BFGS: 4 16:53:21 -66.982208 1.2416 BFGS: 5 16:53:21 -67.048776 1.2745 BFGS: 6 16:53:21 -67.105673 1.2732 BFGS: 7 16:53:21 -67.155531 1.2483 BFGS: 8 16:53:21 -67.200978 1.2096 BFGS: 9 16:53:22 -67.244771 1.2235 BFGS: 10 16:53:22 -67.289932 1.2913 BFGS: 11 16:53:22 -67.341301 1.3916 BFGS: 12 16:53:22 -67.403246 1.5168 BFGS: 13 16:53:22 -67.477129 1.6494 BFGS: 14 16:53:22 -67.561846 1.7704 BFGS: 15 16:53:22 -67.655441 1.8673 BFGS: 16 16:53:22 -67.756692 1.9361 BFGS: 17 16:53:22 -67.865974 1.9797 BFGS: 18 16:53:22 -67.984508 2.0060 BFGS: 19 16:53:22 -68.113714 2.0221 BFGS: 20 16:53:22 -68.256686 2.0328 BFGS: 21 16:53:22 -68.417355 2.0758 BFGS: 22 16:53:22 -68.562612 2.1056 BFGS: 23 16:53:22 -68.690030 2.0817 BFGS: 24 16:53:22 -68.807124 2.0285 BFGS: 25 16:53:22 -68.917037 1.9544 BFGS: 26 16:53:22 -69.020507 1.8649 BFGS: 27 16:53:22 -69.117933 1.7632 BFGS: 28 16:53:22 -69.209242 1.6517 BFGS: 29 16:53:22 -69.294365 1.5321 BFGS: 30 16:53:22 -69.373079 1.4058 BFGS: 31 16:53:22 -69.445254 1.2739 BFGS: 32 16:53:22 -69.510696 1.1376 BFGS: 33 16:53:22 -69.569320 0.9977 BFGS: 34 16:53:22 -69.621039 0.8553 BFGS: 35 16:53:22 -69.665984 0.7329 BFGS: 36 16:53:22 -69.707930 0.7066 BFGS: 37 16:53:22 -69.747910 0.6829 BFGS: 38 16:53:22 -69.786442 0.6597 BFGS: 39 16:53:22 -69.823587 0.6361 BFGS: 40 16:53:22 -69.860892 0.6715 BFGS: 41 16:53:22 -69.901087 0.7603 BFGS: 42 16:53:22 -69.945604 0.7842 BFGS: 43 16:53:22 -69.990103 0.8055 BFGS: 44 16:53:22 -70.034509 0.8215 BFGS: 45 16:53:22 -70.078621 0.8318 BFGS: 46 16:53:22 -70.122241 0.8359 BFGS: 47 16:53:22 -70.165176 0.8761 BFGS: 48 16:53:22 -70.207254 0.9997 BFGS: 49 16:53:22 -70.248329 1.1167 BFGS: 50 16:53:22 -70.288289 1.2273 BFGS: 51 16:53:22 -70.327065 1.3317 BFGS: 52 16:53:22 -70.364632 1.4303 BFGS: 53 16:53:22 -70.401033 1.5235 BFGS: 54 16:53:22 -70.436502 1.6117 BFGS: 55 16:53:22 -70.471183 1.6957 BFGS: 56 16:53:22 -70.505224 1.7757 BFGS: 57 16:53:22 -70.538791 1.8521 BFGS: 58 16:53:22 -70.572065 1.9254 BFGS: 59 16:53:22 -70.605233 1.9959 BFGS: 60 16:53:22 -70.638485 2.0641 BFGS: 61 16:53:22 -70.671995 2.1302 BFGS: 62 16:53:22 -70.705925 2.1945 BFGS: 63 16:53:22 -70.740412 2.2573 BFGS: 64 16:53:22 -70.775568 2.3188 BFGS: 65 16:53:22 -70.811481 2.3789 BFGS: 66 16:53:22 -70.848215 2.4379 BFGS: 67 16:53:22 -70.885814 2.4955 BFGS: 68 16:53:22 -70.924234 2.5455 BFGS: 69 16:53:22 -70.963515 2.5945 BFGS: 70 16:53:22 -71.003733 2.6435 BFGS: 71 16:53:22 -71.044919 2.6921 BFGS: 72 16:53:22 -71.087087 2.7396 BFGS: 73 16:53:22 -71.130237 2.7856 BFGS: 74 16:53:22 -71.174361 2.8294 BFGS: 75 16:53:22 -71.219446 2.8705 BFGS: 76 16:53:22 -71.265477 2.9084 BFGS: 77 16:53:22 -71.312440 2.9424 BFGS: 78 16:53:22 -71.360320 2.9720 BFGS: 79 16:53:22 -71.409088 2.9972 BFGS: 80 16:53:22 -71.458735 3.0169 BFGS: 81 16:53:22 -71.509256 3.0305 BFGS: 82 16:53:22 -71.560652 3.0373 BFGS: 83 16:53:22 -71.612926 3.0369 BFGS: 84 16:53:22 -71.666085 3.0288 BFGS: 85 16:53:22 -71.720137 3.0124 BFGS: 86 16:53:22 -71.776255 2.9870 BFGS: 87 16:53:22 -71.833742 2.9523 BFGS: 88 16:53:22 -71.892594 2.9086 BFGS: 89 16:53:22 -71.952437 2.8562 BFGS: 90 16:53:22 -72.012905 2.7956 BFGS: 91 16:53:22 -72.073650 2.7610 BFGS: 92 16:53:22 -72.134348 2.7446 BFGS: 93 16:53:22 -72.194396 2.6898 BFGS: 94 16:53:22 -72.252509 2.6018 BFGS: 95 16:53:22 -72.310037 2.5307 BFGS: 96 16:53:22 -72.366891 2.4672 BFGS: 97 16:53:22 -72.422868 2.4064 BFGS: 98 16:53:22 -72.477757 2.3445 BFGS: 99 16:53:22 -72.531295 2.2782 BFGS: 100 16:53:22 -72.583371 2.2089 BFGS: 101 16:53:22 -72.635080 2.1375 BFGS: 102 16:53:23 -72.684017 2.0722 BFGS: 103 16:53:23 -72.729629 2.0132 BFGS: 104 16:53:23 -72.773022 1.9589 BFGS: 105 16:53:23 -72.815814 1.9073 BFGS: 106 16:53:23 -72.858774 1.8577 BFGS: 107 16:53:23 -72.901999 1.8103 BFGS: 108 16:53:23 -72.945500 1.7660 BFGS: 109 16:53:23 -72.989202 1.7259 BFGS: 110 16:53:23 -73.032925 1.6918 BFGS: 111 16:53:23 -73.076469 1.6652 BFGS: 112 16:53:23 -73.119791 1.6469 BFGS: 113 16:53:23 -73.163014 1.6353 BFGS: 114 16:53:23 -73.206159 1.6275 BFGS: 115 16:53:23 -73.248881 1.6201 BFGS: 116 16:53:23 -73.292285 1.6056 BFGS: 117 16:53:23 -73.337458 1.5759 BFGS: 118 16:53:23 -73.383925 1.5261 BFGS: 119 16:53:23 -73.430472 1.4529 BFGS: 120 16:53:23 -73.475289 1.3534 BFGS: 121 16:53:23 -73.516961 1.2200 BFGS: 122 16:53:23 -73.552090 1.1010 BFGS: 123 16:53:23 -73.580929 0.9848 BFGS: 124 16:53:23 -73.603778 0.8657 BFGS: 125 16:53:23 -73.620932 0.8632 BFGS: 126 16:53:23 -73.633192 0.9243 BFGS: 127 16:53:23 -73.642751 0.9850 BFGS: 128 16:53:23 -73.652584 1.0213 BFGS: 129 16:53:23 -73.680622 1.0784 BFGS: 130 16:53:23 -73.732721 1.1230 BFGS: 131 16:53:23 -73.784604 1.1248 BFGS: 132 16:53:23 -73.829596 1.1050 BFGS: 133 16:53:23 -73.872181 1.0724 BFGS: 134 16:53:23 -73.913178 1.0293 BFGS: 135 16:53:23 -73.952592 0.9765 BFGS: 136 16:53:23 -73.990138 0.9140 BFGS: 137 16:53:23 -74.025483 0.8447 BFGS: 138 16:53:23 -74.057726 0.7793 BFGS: 139 16:53:23 -74.087333 0.7046 BFGS: 140 16:53:23 -74.113741 0.6277 BFGS: 141 16:53:23 -74.136900 0.5457 BFGS: 142 16:53:23 -74.156579 0.4608 BFGS: 143 16:53:23 -74.172695 0.3727 BFGS: 144 16:53:23 -74.185159 0.2823 BFGS: 145 16:53:23 -74.193948 0.1897 BFGS: 146 16:53:23 -74.199066 0.0952 BFGS: 147 16:53:23 -74.200585 0.0419 BFGS: 148 16:53:23 -74.200673 0.0342 BFGS: 149 16:53:23 -74.200835 0.0031 BFGS: 150 16:53:23 -74.200839 0.0017 BFGS: 151 16:53:23 -74.200839 0.0009 BFGS: 152 16:53:23 -74.200839 0.0004 BFGS: 153 16:53:23 -74.200839 0.0001 BFGS: 154 16:53:23 -74.200839 0.0000 BFGS: 155 16:53:23 -74.200839 0.0000 BFGS: 156 16:53:23 -74.200839 0.0000 BFGS: 157 16:53:23 -74.200839 0.0000 BFGS: 158 16:53:23 -74.200839 0.0000 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.