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 16:10:24 -199.536164 2.364834 BFGS: 1 16:10:24 -199.893415 2.346149 BFGS: 2 16:10:24 -200.588552 2.333355 BFGS: 3 16:10:24 -200.892265 2.290123 BFGS: 4 16:10:24 -202.015714 2.324833 BFGS: 5 16:10:24 -202.434561 2.291055 BFGS: 6 16:10:24 -202.831931 2.256513 BFGS: 7 16:10:24 -203.942208 2.285428 BFGS: 8 16:10:24 -204.321571 2.253472 BFGS: 9 16:10:25 -204.685876 2.221113 BFGS: 10 16:10:25 -205.036139 2.188403 BFGS: 11 16:10:25 -205.373389 2.155365 BFGS: 12 16:10:25 -205.698643 2.121999 BFGS: 13 16:10:25 -206.012759 2.088305 BFGS: 14 16:10:25 -206.316480 2.054286 BFGS: 15 16:10:25 -207.083649 2.049248 BFGS: 16 16:10:26 -207.371940 2.014576 BFGS: 17 16:10:26 -207.651608 1.979687 BFGS: 18 16:10:26 -207.923309 1.944563 BFGS: 19 16:10:26 -208.187590 1.909192 BFGS: 20 16:10:26 -208.444920 1.873564 BFGS: 21 16:10:26 -208.695709 1.837674 BFGS: 22 16:10:26 -208.940321 1.801518 BFGS: 23 16:10:26 -209.179083 1.765093 BFGS: 24 16:10:26 -209.412294 1.728398 BFGS: 25 16:10:26 -209.929088 1.712343 BFGS: 26 16:10:27 -210.153328 1.675313 BFGS: 27 16:10:27 -210.373039 1.638017 BFGS: 28 16:10:27 -210.588412 1.600463 BFGS: 29 16:10:27 -210.799611 1.562655 BFGS: 30 16:10:27 -211.006782 1.524593 BFGS: 31 16:10:27 -211.210057 1.486280 BFGS: 32 16:10:27 -211.409552 1.447713 BFGS: 33 16:10:28 -211.605373 1.408894 BFGS: 34 16:10:28 -211.797610 1.369820 BFGS: 35 16:10:28 -212.443818 1.377939 BFGS: 36 16:10:28 -212.633782 1.338810 BFGS: 37 16:10:28 -213.190028 1.335076 BFGS: 38 16:10:28 -213.376587 1.295561 BFGS: 39 16:10:28 -213.559814 1.255748 BFGS: 40 16:10:28 -213.739722 1.215632 BFGS: 41 16:10:28 -213.916308 1.175212 BFGS: 42 16:10:28 -214.427471 1.132387 BFGS: 43 16:10:28 -214.600781 1.091820 BFGS: 44 16:10:28 -214.770868 1.050725 BFGS: 45 16:10:28 -214.937656 1.009107 BFGS: 46 16:10:28 -215.101063 0.966967 BFGS: 47 16:10:28 -215.261011 0.934947 BFGS: 48 16:10:29 -215.417419 0.938520 BFGS: 49 16:10:29 -215.570208 0.940998 BFGS: 50 16:10:29 -215.719301 0.942348 BFGS: 51 16:10:29 -215.864621 0.942530 BFGS: 52 16:10:29 -216.006094 0.941492 BFGS: 53 16:10:29 -216.143644 0.939176 BFGS: 54 16:10:29 -216.277200 0.935512 BFGS: 55 16:10:29 -216.680296 0.929745 BFGS: 56 16:10:29 -216.692247 0.932877 BFGS: 57 16:10:29 -216.817189 0.926991 BFGS: 58 16:10:29 -216.937565 0.918868 BFGS: 59 16:10:29 -217.053378 0.908505 BFGS: 60 16:10:29 -217.164618 0.895842 BFGS: 61 16:10:29 -217.271260 0.880766 BFGS: 62 16:10:29 -217.373277 0.863112 BFGS: 63 16:10:29 -217.470308 0.842730 BFGS: 64 16:10:29 -217.562175 0.819410 BFGS: 65 16:10:29 -217.648928 0.792833 BFGS: 66 16:10:29 -217.730645 0.762583 BFGS: 67 16:10:29 -217.807441 0.728105 BFGS: 68 16:10:29 -217.879489 0.688641 BFGS: 69 16:10:29 -217.947058 0.643101 BFGS: 70 16:10:29 -218.010586 0.589819 BFGS: 71 16:10:30 -218.070834 0.526009 BFGS: 72 16:10:30 -218.348691 0.445070 BFGS: 73 16:10:30 -217.969953 0.422370 BFGS: 74 16:10:30 -218.052825 0.421501 BFGS: 75 16:10:30 -218.545764 0.334926 BFGS: 76 16:10:30 -218.598174 0.279040 BFGS: 77 16:10:30 -218.636106 0.231477 BFGS: 78 16:10:30 -218.663991 0.187034 BFGS: 79 16:10:30 -218.682499 0.194184 BFGS: 80 16:10:30 -218.691785 0.209837 BFGS: 81 16:10:30 -218.693108 0.218134 BFGS: 82 16:10:30 -218.693340 0.219678 BFGS: 83 16:10:30 -218.694667 0.229066 BFGS: 84 16:10:30 -218.695382 0.232472 BFGS: 85 16:10:30 -218.696088 0.232098 BFGS: 86 16:10:30 -218.696558 0.227798 BFGS: 87 16:10:31 -218.697119 0.218808 BFGS: 88 16:10:31 -218.697597 0.208239 BFGS: 89 16:10:31 -218.697932 0.199330 BFGS: 90 16:10:31 -218.698164 0.193388 BFGS: 91 16:10:31 -218.698437 0.187201 BFGS: 92 16:10:31 -218.698846 0.178894 BFGS: 93 16:10:31 -218.699458 0.168484 BFGS: 94 16:10:31 -218.700300 0.158504 BFGS: 95 16:10:31 -218.701301 0.153920 BFGS: 96 16:10:31 -218.702196 0.159325 BFGS: 97 16:10:31 -218.702707 0.171464 BFGS: 98 16:10:31 -218.702893 0.181046 BFGS: 99 16:10:31 -218.702964 0.185950 BFGS: 100 16:10:31 -218.703012 0.189203 BFGS: 101 16:10:31 -218.703047 0.191325 BFGS: 102 16:10:31 -218.703068 0.192161 BFGS: 103 16:10:31 -218.703079 0.192214 BFGS: 104 16:10:31 -218.703087 0.191933 BFGS: 105 16:10:31 -218.703092 0.191487 BFGS: 106 16:10:31 -218.703097 0.190972 BFGS: 107 16:10:31 -218.703099 0.190598 BFGS: 108 16:10:31 -218.703101 0.190410 BFGS: 109 16:10:32 -218.703101 0.190327 BFGS: 110 16:10:32 -218.703102 0.190293 BFGS: 111 16:10:32 -218.703102 0.190276 BFGS: 112 16:10:32 -218.703102 0.190269 BFGS: 113 16:10:32 -218.703102 0.190262 BFGS: 114 16:10:32 -218.703102 0.190262 BFGS: 115 16:10:32 -218.703102 0.190255 BFGS: 116 16:10:32 -218.703102 0.190249 BFGS: 117 16:10:32 -218.703102 0.190234 BFGS: 118 16:10:32 -218.703102 0.190212 BFGS: 119 16:10:32 -218.703103 0.190171 BFGS: 120 16:10:32 -218.703105 0.190098 BFGS: 121 16:10:32 -218.703111 0.189963 BFGS: 122 16:10:32 -218.703127 0.189697 BFGS: 123 16:10:32 -218.703167 0.189148 BFGS: 124 16:10:32 -218.703273 0.187949 BFGS: 125 16:10:32 -218.703547 0.185215 BFGS: 126 16:10:32 -218.704246 0.178827 BFGS: 127 16:10:32 -218.705956 0.164021 BFGS: 128 16:10:32 -218.709735 0.132018 BFGS: 129 16:10:32 -218.716325 0.075308 BFGS: 130 16:10:32 -218.723401 0.050193 BFGS: 131 16:10:32 -218.726812 0.023992 BFGS: 132 16:10:32 -218.727392 0.006029 BFGS: 133 16:10:32 -218.727422 0.000642 BFGS: 134 16:10:32 -218.727422 0.000052 BFGS: 135 16:10:32 -218.727422 0.000007 BFGS: 136 16:10:32 -218.727422 0.000001 BFGS: 137 16:10:32 -218.727422 0.000000 BFGS: 138 16:10:33 -218.727422 0.000000 BFGS: 139 16:10:33 -218.727422 0.000000 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