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 15:17:58 -231.295617 2.445652 BFGS: 1 15:17:59 -231.775320 2.430280 BFGS: 2 15:17:59 -232.369586 2.406173 BFGS: 3 15:17:59 -232.888253 2.380310 BFGS: 4 15:17:59 -233.350573 2.353250 BFGS: 5 15:17:59 -233.770248 2.325372 BFGS: 6 15:18:00 -234.157224 2.296938 BFGS: 7 15:18:00 -234.518840 2.268129 BFGS: 8 15:18:00 -234.860575 2.239068 BFGS: 9 15:18:00 -235.186571 2.209841 BFGS: 10 15:18:00 -235.499985 2.180505 BFGS: 11 15:18:00 -236.696239 2.221031 BFGS: 12 15:18:00 -237.492560 2.230991 BFGS: 13 15:18:00 -237.801710 2.202395 BFGS: 14 15:18:00 -238.103057 2.173723 BFGS: 15 15:18:00 -238.397949 2.144981 BFGS: 16 15:18:00 -238.687424 2.116168 BFGS: 17 15:18:00 -238.972288 2.087284 BFGS: 18 15:18:00 -239.253171 2.058322 BFGS: 19 15:18:00 -239.530565 2.029278 BFGS: 20 15:18:00 -239.804854 2.000143 BFGS: 21 15:18:01 -240.076333 1.970909 BFGS: 22 15:18:01 -240.345232 1.941567 BFGS: 23 15:18:01 -240.611720 1.912106 BFGS: 24 15:18:01 -240.875923 1.882516 BFGS: 25 15:18:01 -241.137926 1.852788 BFGS: 26 15:18:01 -241.397782 1.822909 BFGS: 27 15:18:01 -241.655517 1.792870 BFGS: 28 15:18:01 -241.911133 1.762659 BFGS: 29 15:18:01 -242.164612 1.732264 BFGS: 30 15:18:01 -243.016424 1.742432 BFGS: 31 15:18:01 -243.264477 1.711286 BFGS: 32 15:18:01 -243.508797 1.679788 BFGS: 33 15:18:01 -243.749269 1.647928 BFGS: 34 15:18:02 -243.985773 1.615696 BFGS: 35 15:18:02 -244.218193 1.583083 BFGS: 36 15:18:02 -244.446413 1.550082 BFGS: 37 15:18:02 -244.670320 1.516684 BFGS: 38 15:18:02 -244.889810 1.482882 BFGS: 39 15:18:02 -245.104782 1.448669 BFGS: 40 15:18:02 -245.315146 1.414041 BFGS: 41 15:18:02 -245.520822 1.378993 BFGS: 42 15:18:02 -245.721740 1.343520 BFGS: 43 15:18:02 -245.917844 1.307620 BFGS: 44 15:18:02 -246.109089 1.271291 BFGS: 45 15:18:02 -246.295444 1.234532 BFGS: 46 15:18:02 -246.476895 1.197341 BFGS: 47 15:18:02 -246.653439 1.159721 BFGS: 48 15:18:03 -246.825090 1.121673 BFGS: 49 15:18:03 -246.991876 1.083200 BFGS: 50 15:18:03 -247.783954 1.088606 BFGS: 51 15:18:03 -247.952144 1.049684 BFGS: 52 15:18:03 -248.114557 1.027330 BFGS: 53 15:18:03 -248.271477 1.033205 BFGS: 54 15:18:03 -248.423126 1.038748 BFGS: 55 15:18:03 -248.569702 1.043896 BFGS: 56 15:18:03 -248.711390 1.048564 BFGS: 57 15:18:03 -248.848364 1.052651 BFGS: 58 15:18:03 -248.980791 1.056050 BFGS: 59 15:18:03 -249.108830 1.058651 BFGS: 60 15:18:04 -249.232624 1.060342 BFGS: 61 15:18:04 -249.352305 1.061013 BFGS: 62 15:18:04 -249.467991 1.060551 BFGS: 63 15:18:04 -249.579781 1.058847 BFGS: 64 15:18:04 -249.687755 1.055791 BFGS: 65 15:18:04 -250.258855 1.115986 BFGS: 66 15:18:04 -250.360847 1.112847 BFGS: 67 15:18:04 -250.460732 1.107577 BFGS: 68 15:18:04 -250.558369 1.100127 BFGS: 69 15:18:04 -250.653597 1.090441 BFGS: 70 15:18:04 -250.746238 1.078454 BFGS: 71 15:18:04 -250.836090 1.064094 BFGS: 72 15:18:04 -250.922928 1.047279 BFGS: 73 15:18:04 -251.006497 1.027919 BFGS: 74 15:18:04 -251.086511 1.005913 BFGS: 75 15:18:04 -251.162648 0.981150 BFGS: 76 15:18:04 -251.234543 0.953507 BFGS: 77 15:18:04 -251.301789 0.922850 BFGS: 78 15:18:05 -251.363928 0.889028 BFGS: 79 15:18:05 -251.420444 0.851876 BFGS: 80 15:18:05 -251.470764 0.811203 BFGS: 81 15:18:05 -251.514249 0.766793 BFGS: 82 15:18:05 -251.550200 0.718388 BFGS: 83 15:18:05 -251.577878 0.665672 BFGS: 84 15:18:05 -251.596621 0.608235 BFGS: 85 15:18:05 -251.604864 0.572922 BFGS: 86 15:18:05 -251.609252 0.552114 BFGS: 87 15:18:05 -251.612737 0.548857 BFGS: 88 15:18:05 -251.617439 0.565618 BFGS: 89 15:18:05 -251.619982 0.589631 BFGS: 90 15:18:05 -251.621259 0.606616 BFGS: 91 15:18:05 -251.621853 0.615592 BFGS: 92 15:18:05 -251.622107 0.621468 BFGS: 93 15:18:05 -251.622200 0.623691 BFGS: 94 15:18:05 -251.622270 0.626583 BFGS: 95 15:18:05 -251.622301 0.627221 BFGS: 96 15:18:05 -251.622541 0.630162 BFGS: 97 15:18:05 -251.623014 0.633311 BFGS: 98 15:18:05 -251.624399 0.638278 BFGS: 99 15:18:05 -251.627837 0.644185 BFGS: 100 15:18:05 -251.636811 0.649603 BFGS: 101 15:18:05 -251.659068 0.647663 BFGS: 102 15:18:05 -251.694685 0.629188 BFGS: 103 15:18:05 -251.747158 0.590471 BFGS: 104 15:18:05 -251.818767 0.526548 BFGS: 105 15:18:05 -251.910611 0.427174 BFGS: 106 15:18:05 -252.019381 0.264863 BFGS: 107 15:18:05 -252.086770 0.068602 BFGS: 108 15:18:06 -252.094144 0.040960 BFGS: 109 15:18:06 -252.097559 0.007186 BFGS: 110 15:18:06 -252.097617 0.001091 BFGS: 111 15:18:06 -252.097618 0.000056 BFGS: 112 15:18:06 -252.097618 0.000036 BFGS: 113 15:18:06 -252.097618 0.000009 BFGS: 114 15:18:06 -252.097618 0.000001 BFGS: 115 15:18:06 -252.097618 0.000000 BFGS: 116 15:18:06 -252.097618 0.000000 BFGS: 117 15:18:06 -252.097618 0.000000 Minimization converged after 117 steps. Maximum force component: 2.886843127756247e-09 eV/Angstrom Maximum stress component: 9.897923879235223e-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 8.22042310e-35 5.00000000e-01] [7.50000000e-01 7.39838079e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [4.91238109e-34 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] [5.12035890e-34 3.03950025e-01 1.19770330e-01] [0.00000000e+00 6.96049975e-01 1.19770330e-01] [2.58198198e-34 3.03950025e-01 8.80229670e-01] [1.93369815e-36 6.96049975e-01 8.80229670e-01] [1.19770330e-01 8.22042310e-34 3.03950025e-01] [1.19770330e-01 0.00000000e+00 6.96049975e-01] [8.80229670e-01 6.57633848e-34 3.03950025e-01] [8.80229670e-01 1.64408462e-34 6.96049975e-01] [3.03950025e-01 1.19770330e-01 4.31572213e-34] [6.96049975e-01 1.19770330e-01 0.00000000e+00] [3.03950025e-01 8.80229670e-01 0.00000000e+00] [6.96049975e-01 8.80229670e-01 0.00000000e+00] [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([[9.371439506088619, 6.948921546522145e-32, -5.374659525829602e-32], [2.047992932731203e-31, 9.371439506088619, -1.3609548947125659e-17], [5.677372064006009e-32, -1.3609548947125776e-17, 9.371439506088619]]) forces = [[-1.38614292e-30 -1.54015880e-31 -2.02145843e-31] [ 9.24095281e-31 1.67750642e-49 -1.15511910e-31] [-2.31023820e-31 3.08031760e-31 -7.70079401e-32] [-7.70079401e-32 -1.11833761e-49 7.70079401e-32] [-7.70079401e-32 9.62599252e-32 1.54015880e-31] [ 7.70079401e-32 -1.54015880e-31 2.23667523e-49] [-1.92870993e-09 -1.92870993e-09 -1.92870993e-09] [ 1.92870993e-09 1.92870993e-09 -1.92870993e-09] [ 1.92870993e-09 -1.92870993e-09 1.92870993e-09] [-1.92870993e-09 1.92870993e-09 1.92870993e-09] [-1.92870993e-09 -1.92870993e-09 1.92870993e-09] [ 1.92870993e-09 1.92870993e-09 1.92870993e-09] [-1.92870993e-09 1.92870993e-09 -1.92870993e-09] [ 1.92870993e-09 -1.92870993e-09 -1.92870993e-09] [ 1.92870993e-09 1.92870993e-09 1.92870993e-09] [-1.92870993e-09 -1.92870993e-09 1.92870993e-09] [-1.92870993e-09 1.92870993e-09 -1.92870993e-09] [ 1.92870993e-09 -1.92870993e-09 -1.92870993e-09] [ 1.92870993e-09 1.92870993e-09 -1.92870993e-09] [-1.92870993e-09 -1.92870993e-09 -1.92870993e-09] [ 1.92870993e-09 -1.92870993e-09 1.92870993e-09] [-1.92870993e-09 1.92870993e-09 1.92870993e-09] [ 4.81299626e-32 5.82392507e-11 -2.88684313e-09] [-6.73819476e-32 -5.82392507e-11 -2.88684313e-09] [ 7.70079401e-32 5.82392507e-11 2.88684313e-09] [ 1.62162353e-41 -5.82392507e-11 2.88684313e-09] [-2.88684313e-09 -8.45001729e-29 5.82392507e-11] [-2.88684313e-09 8.45771808e-29 -5.82392507e-11] [ 2.88684313e-09 -8.45001729e-29 5.82392507e-11] [ 2.88684313e-09 8.46541887e-29 -5.82392507e-11] [ 5.82392507e-11 -2.88684313e-09 4.19244709e-27] [-5.82392507e-11 -2.88684313e-09 4.19230270e-27] [ 5.82392507e-11 2.88684313e-09 -4.19230270e-27] [-5.82392507e-11 2.88684313e-09 -4.19234121e-27] [ 5.82392507e-11 -4.19230270e-27 2.88684313e-09] [-5.82392507e-11 -4.19245672e-27 2.88684313e-09] [ 5.82392507e-11 4.19222570e-27 -2.88684313e-09] [-5.82392507e-11 4.19241822e-27 -2.88684313e-09] [ 7.70079401e-32 -2.88684313e-09 -5.82392507e-11] [-7.70079402e-32 -2.88684313e-09 5.82392507e-11] [-3.85039700e-32 2.88684313e-09 -5.82392507e-11] [-7.70079401e-32 2.88684313e-09 5.82392507e-11] [-2.88684313e-09 5.82392507e-11 -8.47311967e-29] [-2.88684313e-09 -5.82392507e-11 8.46926927e-29] [ 2.88684313e-09 5.82392507e-11 -8.45001729e-29] [ 2.88684313e-09 -5.82392507e-11 8.45386768e-29]] stress = [-9.89792388e-11 -9.89792388e-11 -9.89792388e-11 -2.09762493e-29 7.48525457e-34 6.33007497e-52] energy per atom = -5.480382999451606 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0