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 14:22:49 -231.295617 2.4457 BFGS: 1 14:22:49 -231.775320 2.4303 BFGS: 2 14:22:49 -232.369586 2.4062 BFGS: 3 14:22:49 -232.888253 2.3803 BFGS: 4 14:22:50 -233.350573 2.3533 BFGS: 5 14:22:50 -233.770248 2.3254 BFGS: 6 14:22:50 -234.157224 2.2969 BFGS: 7 14:22:50 -234.518840 2.2681 BFGS: 8 14:22:51 -234.860575 2.2391 BFGS: 9 14:22:52 -235.186571 2.2098 BFGS: 10 14:22:52 -235.499985 2.1805 BFGS: 11 14:22:52 -236.696239 2.2210 BFGS: 12 14:22:53 -237.492560 2.2310 BFGS: 13 14:22:53 -237.801710 2.2024 BFGS: 14 14:22:53 -238.103057 2.1737 BFGS: 15 14:22:53 -238.397949 2.1450 BFGS: 16 14:22:54 -238.687424 2.1162 BFGS: 17 14:22:54 -238.972288 2.0873 BFGS: 18 14:22:54 -239.253171 2.0583 BFGS: 19 14:22:54 -239.530565 2.0293 BFGS: 20 14:22:54 -239.804854 2.0001 BFGS: 21 14:22:54 -240.076333 1.9709 BFGS: 22 14:22:54 -240.345232 1.9416 BFGS: 23 14:22:54 -240.611720 1.9121 BFGS: 24 14:22:54 -240.875923 1.8825 BFGS: 25 14:22:54 -241.137926 1.8528 BFGS: 26 14:22:54 -241.397782 1.8229 BFGS: 27 14:22:54 -241.655517 1.7929 BFGS: 28 14:22:54 -241.911133 1.7627 BFGS: 29 14:22:54 -242.164612 1.7323 BFGS: 30 14:22:54 -243.016424 1.7424 BFGS: 31 14:22:54 -243.264477 1.7113 BFGS: 32 14:22:54 -243.508797 1.6798 BFGS: 33 14:22:54 -243.749269 1.6479 BFGS: 34 14:22:54 -243.985773 1.6157 BFGS: 35 14:22:55 -244.218193 1.5831 BFGS: 36 14:22:55 -244.446413 1.5501 BFGS: 37 14:22:55 -244.670320 1.5167 BFGS: 38 14:22:55 -244.889810 1.4829 BFGS: 39 14:22:55 -245.104782 1.4487 BFGS: 40 14:22:55 -245.315146 1.4140 BFGS: 41 14:22:55 -245.520822 1.3790 BFGS: 42 14:22:55 -245.721740 1.3435 BFGS: 43 14:22:55 -245.917844 1.3076 BFGS: 44 14:22:55 -246.109089 1.2713 BFGS: 45 14:22:55 -246.295444 1.2345 BFGS: 46 14:22:55 -246.476895 1.1973 BFGS: 47 14:22:55 -246.653439 1.1597 BFGS: 48 14:22:55 -246.825090 1.1217 BFGS: 49 14:22:55 -246.991876 1.0832 BFGS: 50 14:22:55 -247.783954 1.0886 BFGS: 51 14:22:55 -247.952144 1.0497 BFGS: 52 14:22:55 -248.114557 1.0273 BFGS: 53 14:22:55 -248.271477 1.0332 BFGS: 54 14:22:55 -248.423126 1.0387 BFGS: 55 14:22:55 -248.569702 1.0439 BFGS: 56 14:22:55 -248.711390 1.0486 BFGS: 57 14:22:55 -248.848364 1.0527 BFGS: 58 14:22:55 -248.980791 1.0561 BFGS: 59 14:22:55 -249.108830 1.0587 BFGS: 60 14:22:55 -249.232624 1.0603 BFGS: 61 14:22:55 -249.352305 1.0610 BFGS: 62 14:22:55 -249.467991 1.0606 BFGS: 63 14:22:55 -249.579781 1.0588 BFGS: 64 14:22:55 -249.687755 1.0558 BFGS: 65 14:22:55 -250.258855 1.1160 BFGS: 66 14:22:55 -250.360847 1.1128 BFGS: 67 14:22:55 -250.460732 1.1076 BFGS: 68 14:22:55 -250.558369 1.1001 BFGS: 69 14:22:55 -250.653597 1.0904 BFGS: 70 14:22:55 -250.746238 1.0785 BFGS: 71 14:22:55 -250.836090 1.0641 BFGS: 72 14:22:55 -250.922928 1.0473 BFGS: 73 14:22:55 -251.006497 1.0279 BFGS: 74 14:22:55 -251.086511 1.0059 BFGS: 75 14:22:55 -251.162648 0.9811 BFGS: 76 14:22:55 -251.234543 0.9535 BFGS: 77 14:22:55 -251.301789 0.9228 BFGS: 78 14:22:55 -251.363928 0.8890 BFGS: 79 14:22:56 -251.420444 0.8519 BFGS: 80 14:22:56 -251.470764 0.8112 BFGS: 81 14:22:56 -251.514249 0.7668 BFGS: 82 14:22:56 -251.550200 0.7184 BFGS: 83 14:22:56 -251.577878 0.6657 BFGS: 84 14:22:56 -251.596621 0.6082 BFGS: 85 14:22:56 -251.604864 0.5729 BFGS: 86 14:22:56 -251.609252 0.5521 BFGS: 87 14:22:56 -251.612737 0.5489 BFGS: 88 14:22:56 -251.617439 0.5656 BFGS: 89 14:22:56 -251.619982 0.5896 BFGS: 90 14:22:56 -251.621259 0.6066 BFGS: 91 14:22:56 -251.621853 0.6156 BFGS: 92 14:22:56 -251.622107 0.6215 BFGS: 93 14:22:56 -251.622200 0.6237 BFGS: 94 14:22:56 -251.622270 0.6266 BFGS: 95 14:22:56 -251.622301 0.6272 BFGS: 96 14:22:56 -251.622541 0.6302 BFGS: 97 14:22:56 -251.623014 0.6333 BFGS: 98 14:22:56 -251.624399 0.6383 BFGS: 99 14:22:56 -251.627837 0.6442 BFGS: 100 14:22:56 -251.636811 0.6496 BFGS: 101 14:22:56 -251.659068 0.6477 BFGS: 102 14:22:56 -251.694685 0.6292 BFGS: 103 14:22:56 -251.747158 0.5905 BFGS: 104 14:22:56 -251.818767 0.5265 BFGS: 105 14:22:56 -251.910611 0.4272 BFGS: 106 14:22:56 -252.019381 0.2649 BFGS: 107 14:22:56 -252.086770 0.0686 BFGS: 108 14:22:56 -252.094144 0.0410 BFGS: 109 14:22:56 -252.097559 0.0072 BFGS: 110 14:22:56 -252.097617 0.0011 BFGS: 111 14:22:56 -252.097618 0.0001 BFGS: 112 14:22:56 -252.097618 0.0000 BFGS: 113 14:22:56 -252.097618 0.0000 BFGS: 114 14:22:56 -252.097618 0.0000 BFGS: 115 14:22:56 -252.097618 0.0000 BFGS: 116 14:22:56 -252.097618 0.0000 BFGS: 117 14:22:56 -252.097618 0.0000 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