element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 16:39:18 -231.295617 2.445652 BFGS: 1 16:39:18 -231.775320 2.430280 BFGS: 2 16:39:19 -232.369586 2.406173 BFGS: 3 16:39:19 -232.888253 2.380310 BFGS: 4 16:39:19 -233.350573 2.353250 BFGS: 5 16:39:19 -233.770248 2.325372 BFGS: 6 16:39:19 -234.157224 2.296938 BFGS: 7 16:39:20 -234.518840 2.268129 BFGS: 8 16:39:20 -234.860575 2.239068 BFGS: 9 16:39:20 -235.186571 2.209841 BFGS: 10 16:39:20 -235.499985 2.180505 BFGS: 11 16:39:20 -236.696239 2.221031 BFGS: 12 16:39:20 -237.492560 2.230991 BFGS: 13 16:39:20 -237.801710 2.202395 BFGS: 14 16:39:20 -238.103057 2.173723 BFGS: 15 16:39:20 -238.397949 2.144981 BFGS: 16 16:39:20 -238.687424 2.116168 BFGS: 17 16:39:20 -238.972288 2.087284 BFGS: 18 16:39:20 -239.253171 2.058322 BFGS: 19 16:39:20 -239.530565 2.029278 BFGS: 20 16:39:20 -239.804854 2.000143 BFGS: 21 16:39:20 -240.076333 1.970909 BFGS: 22 16:39:21 -240.345232 1.941567 BFGS: 23 16:39:21 -240.611720 1.912106 BFGS: 24 16:39:21 -240.875923 1.882516 BFGS: 25 16:39:21 -241.137926 1.852788 BFGS: 26 16:39:21 -241.397782 1.822909 BFGS: 27 16:39:21 -241.655517 1.792870 BFGS: 28 16:39:21 -241.911133 1.762659 BFGS: 29 16:39:21 -242.164612 1.732264 BFGS: 30 16:39:21 -243.016424 1.742432 BFGS: 31 16:39:21 -243.264477 1.711286 BFGS: 32 16:39:22 -243.508797 1.679788 BFGS: 33 16:39:22 -243.749269 1.647928 BFGS: 34 16:39:22 -243.985773 1.615696 BFGS: 35 16:39:22 -244.218193 1.583083 BFGS: 36 16:39:22 -244.446413 1.550082 BFGS: 37 16:39:22 -244.670320 1.516684 BFGS: 38 16:39:22 -244.889810 1.482882 BFGS: 39 16:39:23 -245.104782 1.448669 BFGS: 40 16:39:23 -245.315146 1.414041 BFGS: 41 16:39:23 -245.520822 1.378993 BFGS: 42 16:39:23 -245.721740 1.343520 BFGS: 43 16:39:23 -245.917844 1.307620 BFGS: 44 16:39:23 -246.109089 1.271291 BFGS: 45 16:39:23 -246.295444 1.234532 BFGS: 46 16:39:23 -246.476895 1.197341 BFGS: 47 16:39:23 -246.653439 1.159721 BFGS: 48 16:39:23 -246.825090 1.121673 BFGS: 49 16:39:23 -246.991876 1.083200 BFGS: 50 16:39:23 -247.783954 1.088606 BFGS: 51 16:39:24 -247.952144 1.049684 BFGS: 52 16:39:24 -248.114557 1.027330 BFGS: 53 16:39:24 -248.271477 1.033205 BFGS: 54 16:39:24 -248.423126 1.038748 BFGS: 55 16:39:24 -248.569702 1.043896 BFGS: 56 16:39:24 -248.711390 1.048564 BFGS: 57 16:39:24 -248.848364 1.052651 BFGS: 58 16:39:24 -248.980791 1.056050 BFGS: 59 16:39:24 -249.108830 1.058651 BFGS: 60 16:39:24 -249.232624 1.060342 BFGS: 61 16:39:24 -249.352305 1.061013 BFGS: 62 16:39:24 -249.467991 1.060551 BFGS: 63 16:39:25 -249.579781 1.058847 BFGS: 64 16:39:25 -249.687755 1.055791 BFGS: 65 16:39:25 -250.258855 1.115986 BFGS: 66 16:39:25 -250.360847 1.112847 BFGS: 67 16:39:25 -250.460732 1.107577 BFGS: 68 16:39:25 -250.558369 1.100127 BFGS: 69 16:39:25 -250.653597 1.090441 BFGS: 70 16:39:25 -250.746238 1.078454 BFGS: 71 16:39:25 -250.836090 1.064094 BFGS: 72 16:39:25 -250.922928 1.047279 BFGS: 73 16:39:25 -251.006497 1.027919 BFGS: 74 16:39:25 -251.086511 1.005913 BFGS: 75 16:39:25 -251.162648 0.981150 BFGS: 76 16:39:26 -251.234543 0.953507 BFGS: 77 16:39:26 -251.301789 0.922850 BFGS: 78 16:39:26 -251.363928 0.889028 BFGS: 79 16:39:26 -251.420444 0.851876 BFGS: 80 16:39:26 -251.470764 0.811203 BFGS: 81 16:39:26 -251.514249 0.766793 BFGS: 82 16:39:27 -251.550200 0.718388 BFGS: 83 16:39:27 -251.577878 0.665672 BFGS: 84 16:39:27 -251.596621 0.608235 BFGS: 85 16:39:27 -251.604864 0.572922 BFGS: 86 16:39:27 -251.609252 0.552114 BFGS: 87 16:39:27 -251.612737 0.548857 BFGS: 88 16:39:27 -251.617439 0.565618 BFGS: 89 16:39:27 -251.619982 0.589631 BFGS: 90 16:39:27 -251.621259 0.606616 BFGS: 91 16:39:28 -251.621853 0.615592 BFGS: 92 16:39:28 -251.622107 0.621468 BFGS: 93 16:39:28 -251.622200 0.623691 BFGS: 94 16:39:28 -251.622270 0.626583 BFGS: 95 16:39:28 -251.622301 0.627221 BFGS: 96 16:39:29 -251.622541 0.630162 BFGS: 97 16:39:29 -251.623014 0.633311 BFGS: 98 16:39:29 -251.624399 0.638278 BFGS: 99 16:39:29 -251.627837 0.644185 BFGS: 100 16:39:29 -251.636811 0.649603 BFGS: 101 16:39:29 -251.659068 0.647663 BFGS: 102 16:39:29 -251.694685 0.629188 BFGS: 103 16:39:30 -251.747158 0.590471 BFGS: 104 16:39:30 -251.818767 0.526548 BFGS: 105 16:39:30 -251.910611 0.427174 BFGS: 106 16:39:30 -252.019381 0.264863 BFGS: 107 16:39:31 -252.086770 0.068602 BFGS: 108 16:39:31 -252.094144 0.040960 BFGS: 109 16:39:31 -252.097559 0.007186 BFGS: 110 16:39:31 -252.097617 0.001091 BFGS: 111 16:39:31 -252.097618 0.000056 BFGS: 112 16:39:32 -252.097618 0.000036 BFGS: 113 16:39:32 -252.097618 0.000009 BFGS: 114 16:39:32 -252.097618 0.000001 BFGS: 115 16:39:33 -252.097618 0.000000 BFGS: 116 16:39:33 -252.097618 0.000000 BFGS: 117 16:39:33 -252.097618 0.000000 Minimization converged after 117 steps. Maximum force component: 2.8868417620951893e-09 eV/Angstrom Maximum stress component: 9.897836719990541e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 5.58988771e-33 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 2.95935232e-33] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [2.84088773e-33 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.85082139e-01 6.85082139e-01 6.85082139e-01] [3.14917861e-01 3.14917861e-01 6.85082139e-01] [3.14917861e-01 6.85082139e-01 3.14917861e-01] [6.85082139e-01 3.14917861e-01 3.14917861e-01] [1.85082139e-01 1.85082139e-01 8.14917861e-01] [8.14917861e-01 8.14917861e-01 8.14917861e-01] [1.85082139e-01 8.14917861e-01 1.85082139e-01] [8.14917861e-01 1.85082139e-01 1.85082139e-01] [3.14917861e-01 3.14917861e-01 3.14917861e-01] [6.85082139e-01 6.85082139e-01 3.14917861e-01] [6.85082139e-01 3.14917861e-01 6.85082139e-01] [3.14917861e-01 6.85082139e-01 6.85082139e-01] [8.14917861e-01 8.14917861e-01 1.85082139e-01] [1.85082139e-01 1.85082139e-01 1.85082139e-01] [8.14917861e-01 1.85082139e-01 8.14917861e-01] [1.85082139e-01 8.14917861e-01 8.14917861e-01] [0.00000000e+00 3.03950025e-01 1.19770330e-01] [0.00000000e+00 6.96049975e-01 1.19770330e-01] [5.28628649e-37 3.03950025e-01 8.80229670e-01] [2.58948230e-34 6.96049975e-01 8.80229670e-01] [1.19770330e-01 1.64408462e-34 3.03950025e-01] [1.19770330e-01 6.57633848e-34 6.96049975e-01] [8.80229670e-01 4.93225386e-34 3.03950025e-01] [8.80229670e-01 0.00000000e+00 6.96049975e-01] [3.03950025e-01 1.19770330e-01 0.00000000e+00] [6.96049975e-01 1.19770330e-01 0.00000000e+00] [3.03950025e-01 8.80229670e-01 6.57633848e-34] [6.96049975e-01 8.80229670e-01 1.97290154e-33] [8.03950025e-01 5.00000000e-01 3.80229670e-01] [1.96049975e-01 5.00000000e-01 3.80229670e-01] [8.03950025e-01 5.00000000e-01 6.19770330e-01] [1.96049975e-01 5.00000000e-01 6.19770330e-01] [5.00000000e-01 6.19770330e-01 1.96049975e-01] [5.00000000e-01 6.19770330e-01 8.03950025e-01] [5.00000000e-01 3.80229670e-01 1.96049975e-01] [5.00000000e-01 3.80229670e-01 8.03950025e-01] [6.19770330e-01 8.03950025e-01 5.00000000e-01] [6.19770330e-01 1.96049975e-01 5.00000000e-01] [3.80229670e-01 8.03950025e-01 5.00000000e-01] [3.80229670e-01 1.96049975e-01 5.00000000e-01]] cellpar = Cell([[9.371439506088622, -1.2744319776739462e-31, 1.5241029238945612e-33], [3.188726186705397e-32, 9.371439506088622, -4.0607413308839134e-17], [4.7850006119031283e-32, -4.060741330883932e-17, 9.371439506088622]]) forces = [[ 1.54015880e-31 -1.54015880e-31 6.67366684e-49] [-5.39055581e-31 1.54015880e-31 -6.67366684e-49] [-7.70079401e-32 3.08031760e-31 -3.08031760e-31] [ 7.70079401e-32 -1.54015880e-31 3.08031760e-31] [-1.54015880e-31 -1.33473337e-48 3.08031760e-31] [ 1.54015880e-31 1.00105003e-48 -2.31023820e-31] [-1.92870169e-09 -1.92870169e-09 -1.92870169e-09] [ 1.92870169e-09 1.92870169e-09 -1.92870169e-09] [ 1.92870169e-09 -1.92870169e-09 1.92870169e-09] [-1.92870169e-09 1.92870169e-09 1.92870169e-09] [-1.92870169e-09 -1.92870169e-09 1.92870169e-09] [ 1.92870169e-09 1.92870169e-09 1.92870169e-09] [-1.92870169e-09 1.92870169e-09 -1.92870169e-09] [ 1.92870169e-09 -1.92870169e-09 -1.92870169e-09] [ 1.92870169e-09 1.92870169e-09 1.92870169e-09] [-1.92870169e-09 -1.92870169e-09 1.92870169e-09] [-1.92870169e-09 1.92870169e-09 -1.92870169e-09] [ 1.92870169e-09 -1.92870169e-09 -1.92870169e-09] [ 1.92870169e-09 1.92870169e-09 -1.92870169e-09] [-1.92870169e-09 -1.92870169e-09 -1.92870169e-09] [ 1.92870169e-09 -1.92870169e-09 1.92870169e-09] [-1.92870169e-09 1.92870169e-09 1.92870169e-09] [-1.45418616e-41 5.82433071e-11 -2.88684176e-09] [-1.49382190e-41 -5.82433071e-11 -2.88684176e-09] [ 1.49382190e-41 5.82433071e-11 2.88684176e-09] [ 1.45418616e-41 -5.82433071e-11 2.88684176e-09] [-2.88684176e-09 -2.52374253e-28 5.82433071e-11] [-2.88684176e-09 2.52374253e-28 -5.82433071e-11] [ 2.88684176e-09 -2.52374253e-28 5.82433071e-11] [ 2.88684176e-09 2.52374253e-28 -5.82433071e-11] [ 5.82433071e-11 -2.88684176e-09 1.25089829e-26] [-5.82433071e-11 -2.88684176e-09 1.25089829e-26] [ 5.82433071e-11 2.88684176e-09 -1.25089829e-26] [-5.82433071e-11 2.88684176e-09 -1.25089829e-26] [ 5.82433071e-11 -1.25089829e-26 2.88684176e-09] [-5.82433071e-11 -1.25089637e-26 2.88684176e-09] [ 5.82433071e-11 1.25089637e-26 -2.88684176e-09] [-5.82433071e-11 1.25089637e-26 -2.88684176e-09] [ 7.70079401e-32 -2.88684176e-09 -5.82433071e-11] [-8.66339327e-32 -2.88684176e-09 5.82433071e-11] [ 9.62599252e-32 2.88684176e-09 -5.82433071e-11] [-7.70079401e-32 2.88684176e-09 5.82433071e-11] [-2.88684176e-09 5.82433071e-11 -2.52374253e-28] [-2.88684176e-09 -5.82433071e-11 2.52258741e-28] [ 2.88684176e-09 5.82433071e-11 -2.52268367e-28] [ 2.88684176e-09 -5.82433071e-11 2.52374253e-28]] stress = [-9.89783672e-11 -9.89783672e-11 -9.89783672e-11 4.92601849e-27 -1.87131364e-33 -6.42032242e-50] energy per atom = -5.480382999451595 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0