element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 15:17:35 -199.536164 2.3648 BFGS: 1 15:17:35 -199.893415 2.3461 BFGS: 2 15:17:35 -200.588552 2.3334 BFGS: 3 15:17:36 -200.892265 2.2901 BFGS: 4 15:17:36 -202.015714 2.3248 BFGS: 5 15:17:36 -202.434561 2.2911 BFGS: 6 15:17:36 -202.831931 2.2565 BFGS: 7 15:17:36 -203.942208 2.2854 BFGS: 8 15:17:37 -204.321571 2.2535 BFGS: 9 15:17:37 -204.685876 2.2211 BFGS: 10 15:17:37 -205.036139 2.1884 BFGS: 11 15:17:37 -205.373389 2.1554 BFGS: 12 15:17:37 -205.698643 2.1220 BFGS: 13 15:17:37 -206.012759 2.0883 BFGS: 14 15:17:37 -206.316480 2.0543 BFGS: 15 15:17:37 -207.083649 2.0492 BFGS: 16 15:17:37 -207.371940 2.0146 BFGS: 17 15:17:37 -207.651608 1.9797 BFGS: 18 15:17:37 -207.923309 1.9446 BFGS: 19 15:17:37 -208.187590 1.9092 BFGS: 20 15:17:37 -208.444920 1.8736 BFGS: 21 15:17:37 -208.695709 1.8377 BFGS: 22 15:17:37 -208.940321 1.8015 BFGS: 23 15:17:37 -209.179083 1.7651 BFGS: 24 15:17:38 -209.412294 1.7284 BFGS: 25 15:17:38 -209.929088 1.7123 BFGS: 26 15:17:38 -210.153328 1.6753 BFGS: 27 15:17:38 -210.373039 1.6380 BFGS: 28 15:17:38 -210.588412 1.6005 BFGS: 29 15:17:38 -210.799611 1.5627 BFGS: 30 15:17:38 -211.006782 1.5246 BFGS: 31 15:17:38 -211.210057 1.4863 BFGS: 32 15:17:38 -211.409552 1.4477 BFGS: 33 15:17:38 -211.605373 1.4089 BFGS: 34 15:17:39 -211.797610 1.3698 BFGS: 35 15:17:39 -212.443818 1.3779 BFGS: 36 15:17:39 -212.633782 1.3388 BFGS: 37 15:17:39 -213.190028 1.3351 BFGS: 38 15:17:39 -213.376587 1.2956 BFGS: 39 15:17:39 -213.559814 1.2557 BFGS: 40 15:17:39 -213.739722 1.2156 BFGS: 41 15:17:39 -213.916308 1.1752 BFGS: 42 15:17:39 -214.427471 1.1324 BFGS: 43 15:17:39 -214.600781 1.0918 BFGS: 44 15:17:39 -214.770868 1.0507 BFGS: 45 15:17:39 -214.937656 1.0091 BFGS: 46 15:17:39 -215.101063 0.9670 BFGS: 47 15:17:39 -215.261011 0.9349 BFGS: 48 15:17:39 -215.417419 0.9385 BFGS: 49 15:17:39 -215.570208 0.9410 BFGS: 50 15:17:39 -215.719301 0.9423 BFGS: 51 15:17:39 -215.864621 0.9425 BFGS: 52 15:17:39 -216.006094 0.9415 BFGS: 53 15:17:40 -216.143644 0.9392 BFGS: 54 15:17:40 -216.277200 0.9355 BFGS: 55 15:17:40 -216.680296 0.9297 BFGS: 56 15:17:40 -216.692247 0.9329 BFGS: 57 15:17:40 -216.817189 0.9270 BFGS: 58 15:17:40 -216.937565 0.9189 BFGS: 59 15:17:40 -217.053378 0.9085 BFGS: 60 15:17:40 -217.164618 0.8958 BFGS: 61 15:17:40 -217.271260 0.8808 BFGS: 62 15:17:40 -217.373277 0.8631 BFGS: 63 15:17:40 -217.470308 0.8427 BFGS: 64 15:17:40 -217.562175 0.8194 BFGS: 65 15:17:40 -217.648928 0.7928 BFGS: 66 15:17:40 -217.730645 0.7626 BFGS: 67 15:17:40 -217.807441 0.7281 BFGS: 68 15:17:40 -217.879489 0.6886 BFGS: 69 15:17:40 -217.947058 0.6431 BFGS: 70 15:17:40 -218.010586 0.5898 BFGS: 71 15:17:40 -218.070834 0.5260 BFGS: 72 15:17:40 -218.348691 0.4451 BFGS: 73 15:17:40 -217.969953 0.4224 BFGS: 74 15:17:40 -218.052825 0.4215 BFGS: 75 15:17:40 -218.545764 0.3349 BFGS: 76 15:17:40 -218.598174 0.2790 BFGS: 77 15:17:40 -218.636106 0.2315 BFGS: 78 15:17:40 -218.663991 0.1870 BFGS: 79 15:17:40 -218.682499 0.1942 BFGS: 80 15:17:40 -218.691785 0.2098 BFGS: 81 15:17:40 -218.693108 0.2181 BFGS: 82 15:17:40 -218.693340 0.2197 BFGS: 83 15:17:40 -218.694667 0.2291 BFGS: 84 15:17:40 -218.695382 0.2325 BFGS: 85 15:17:40 -218.696088 0.2321 BFGS: 86 15:17:40 -218.696558 0.2278 BFGS: 87 15:17:40 -218.697119 0.2188 BFGS: 88 15:17:40 -218.697597 0.2082 BFGS: 89 15:17:40 -218.697932 0.1993 BFGS: 90 15:17:40 -218.698164 0.1934 BFGS: 91 15:17:40 -218.698437 0.1872 BFGS: 92 15:17:40 -218.698846 0.1789 BFGS: 93 15:17:40 -218.699458 0.1685 BFGS: 94 15:17:40 -218.700300 0.1585 BFGS: 95 15:17:40 -218.701301 0.1539 BFGS: 96 15:17:40 -218.702196 0.1593 BFGS: 97 15:17:40 -218.702707 0.1715 BFGS: 98 15:17:40 -218.702893 0.1810 BFGS: 99 15:17:40 -218.702964 0.1859 BFGS: 100 15:17:41 -218.703012 0.1892 BFGS: 101 15:17:41 -218.703047 0.1913 BFGS: 102 15:17:41 -218.703068 0.1922 BFGS: 103 15:17:41 -218.703079 0.1922 BFGS: 104 15:17:41 -218.703087 0.1919 BFGS: 105 15:17:41 -218.703092 0.1915 BFGS: 106 15:17:41 -218.703097 0.1910 BFGS: 107 15:17:41 -218.703099 0.1906 BFGS: 108 15:17:41 -218.703101 0.1904 BFGS: 109 15:17:41 -218.703101 0.1903 BFGS: 110 15:17:41 -218.703102 0.1903 BFGS: 111 15:17:41 -218.703102 0.1903 BFGS: 112 15:17:41 -218.703102 0.1903 BFGS: 113 15:17:41 -218.703102 0.1903 BFGS: 114 15:17:41 -218.703102 0.1903 BFGS: 115 15:17:41 -218.703102 0.1903 BFGS: 116 15:17:41 -218.703102 0.1902 BFGS: 117 15:17:41 -218.703102 0.1902 BFGS: 118 15:17:41 -218.703102 0.1902 BFGS: 119 15:17:41 -218.703103 0.1902 BFGS: 120 15:17:41 -218.703105 0.1901 BFGS: 121 15:17:41 -218.703111 0.1900 BFGS: 122 15:17:41 -218.703127 0.1897 BFGS: 123 15:17:41 -218.703167 0.1891 BFGS: 124 15:17:41 -218.703273 0.1879 BFGS: 125 15:17:41 -218.703547 0.1852 BFGS: 126 15:17:41 -218.704246 0.1788 BFGS: 127 15:17:41 -218.705956 0.1640 BFGS: 128 15:17:41 -218.709735 0.1320 BFGS: 129 15:17:41 -218.716325 0.0753 BFGS: 130 15:17:41 -218.723401 0.0502 BFGS: 131 15:17:41 -218.726812 0.0240 BFGS: 132 15:17:41 -218.727392 0.0060 BFGS: 133 15:17:41 -218.727422 0.0006 BFGS: 134 15:17:41 -218.727422 0.0001 BFGS: 135 15:17:41 -218.727422 0.0000 BFGS: 136 15:17:41 -218.727422 0.0000 BFGS: 137 15:17:41 -218.727422 0.0000 BFGS: 138 15:17:41 -218.727422 0.0000 BFGS: 139 15:17:41 -218.727422 0.0000 Minimization converged after 139 steps. Maximum force component: 5.205492193544046e-09 eV/Angstrom Maximum stress component: 2.319551177777373e-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'] basis = [[3.33333330e-01 6.66666670e-01 6.15504494e-01] [6.66666663e-01 3.33333337e-01 6.15504494e-01] [6.66666663e-01 3.33333337e-01 3.84495506e-01] [3.33333330e-01 6.66666670e-01 3.84495506e-01] [7.52489991e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.52489998e-01 3.07141395e-36] [2.47510002e-01 2.47510009e-01 1.94325844e-35] [2.47510002e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.47510009e-01 2.79949605e-35] [7.52489991e-01 7.52489998e-01 1.12147988e-36] [8.68072915e-01 7.36145840e-01 5.00000000e-01] [2.63854160e-01 1.31927085e-01 5.00000000e-01] [8.68072915e-01 1.31927085e-01 5.00000000e-01] [1.31927078e-01 2.63854167e-01 5.00000000e-01] [7.36145833e-01 8.68072922e-01 5.00000000e-01] [1.31927078e-01 8.68072922e-01 5.00000000e-01] [3.80141400e-01 3.33333361e-09 8.10285036e-01] [9.99999997e-01 3.80141406e-01 8.10285036e-01] [6.19858594e-01 6.19858600e-01 8.10285036e-01] [6.19858594e-01 3.33333361e-09 8.10285036e-01] [9.99999997e-01 6.19858600e-01 8.10285036e-01] [3.80141400e-01 3.80141406e-01 8.10285036e-01] [9.99999997e-01 3.80141406e-01 1.89714964e-01] [3.80141400e-01 3.33333361e-09 1.89714964e-01] [6.19858594e-01 6.19858600e-01 1.89714964e-01] [9.99999997e-01 6.19858600e-01 1.89714964e-01] [6.19858594e-01 3.33333361e-09 1.89714964e-01] [3.80141400e-01 3.80141406e-01 1.89714964e-01] [7.90727011e-01 5.81454033e-01 6.87813693e-01] [4.18545967e-01 2.09272989e-01 6.87813693e-01] [7.90727011e-01 2.09272989e-01 6.87813693e-01] [2.09272982e-01 4.18545974e-01 6.87813693e-01] [5.81454026e-01 7.90727018e-01 6.87813693e-01] [2.09272982e-01 7.90727018e-01 6.87813693e-01] [5.81454026e-01 7.90727018e-01 3.12186307e-01] [2.09272982e-01 4.18545974e-01 3.12186307e-01] [2.09272982e-01 7.90727018e-01 3.12186307e-01] [4.18545967e-01 2.09272989e-01 3.12186307e-01] [7.90727011e-01 5.81454033e-01 3.12186307e-01] [7.90727011e-01 2.09272989e-01 3.12186307e-01]] cellpar = Cell([[9.363285607063842, 6.423504555275679e-17, 1.568070503375364e-37], [-4.681642803531921, 8.108843198606488, -1.8109702062757524e-36], [-2.6961864013743035e-37, 3.357956229730774e-36, 9.489371529036207]]) forces = [[-6.15527497e-31 1.06612490e-30 5.20549219e-09] [ 1.23105499e-30 -1.06612490e-30 5.20549219e-09] [ 2.15434624e-30 -1.82726189e-45 -5.20549219e-09] [-1.69270062e-30 -2.66531224e-31 -5.20549219e-09] [-1.20422186e-09 -8.26000311e-27 -2.01671172e-47] [ 6.02110932e-10 -1.04288673e-09 2.32910755e-46] [ 6.02110932e-10 1.04288673e-09 -2.12743637e-46] [ 1.20422186e-09 8.26001977e-27 2.01671172e-47] [-6.02110932e-10 1.04288673e-09 -2.32910755e-46] [-6.02110932e-10 -1.04288673e-09 2.12743637e-46] [ 3.12375681e-25 2.08862830e-09 -4.46264369e-46] [-1.80880516e-09 -1.04431415e-09 1.92840104e-46] [ 1.80880516e-09 -1.04431415e-09 2.53424265e-46] [-3.12375681e-25 -2.08862830e-09 4.46264369e-46] [ 1.80880516e-09 1.04431415e-09 -1.92840104e-46] [-1.80880516e-09 1.04431415e-09 -2.53424265e-46] [-7.96458988e-10 -5.45715933e-27 -2.23104677e-09] [ 3.98229494e-10 -6.89753717e-10 -2.23104677e-09] [ 3.98229494e-10 6.89753717e-10 -2.23104677e-09] [ 7.96458988e-10 5.46099071e-27 -2.23104677e-09] [-3.98229494e-10 6.89753717e-10 -2.23104677e-09] [-3.98229494e-10 -6.89753717e-10 -2.23104677e-09] [ 3.98229494e-10 -6.89753717e-10 2.23104677e-09] [-7.96458988e-10 -5.46528853e-27 2.23104677e-09] [ 3.98229494e-10 6.89753717e-10 2.23104677e-09] [-3.98229494e-10 6.89753717e-10 2.23104677e-09] [ 7.96458988e-10 5.46142383e-27 2.23104677e-09] [-3.98229494e-10 -6.89753717e-10 2.23104677e-09] [ 1.66926853e-26 -6.63843957e-10 5.57729788e-10] [ 5.74905731e-10 3.31921979e-10 5.57729788e-10] [-5.74905731e-10 3.31921979e-10 5.57729788e-10] [ 3.50061030e-26 6.63843957e-10 5.57729788e-10] [-5.74905731e-10 -3.31921979e-10 5.57729788e-10] [ 5.74905731e-10 -3.31921979e-10 5.57729788e-10] [-5.74905731e-10 -3.31921979e-10 -5.57729788e-10] [-1.66926853e-26 6.63843957e-10 -5.57729788e-10] [ 5.74905731e-10 -3.31921979e-10 -5.57729788e-10] [ 5.74905731e-10 3.31921979e-10 -5.57729788e-10] [-3.50061030e-26 -6.63843957e-10 -5.57729788e-10] [-5.74905731e-10 3.31921979e-10 -5.57729788e-10]] stress = [ 2.35449664e-12 2.35449664e-12 2.31955118e-11 8.54324448e-34 1.62856891e-48 -7.05302548e-29] energy per atom = -5.4681855566242135 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0