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 15:25:52 -199.536164 2.364834 BFGS: 1 15:25:52 -199.893415 2.346149 BFGS: 2 15:25:52 -200.588552 2.333355 BFGS: 3 15:25:53 -200.892265 2.290123 BFGS: 4 15:25:53 -202.015714 2.324833 BFGS: 5 15:25:53 -202.434561 2.291055 BFGS: 6 15:25:53 -202.831931 2.256513 BFGS: 7 15:25:53 -203.942208 2.285428 BFGS: 8 15:25:54 -204.321571 2.253472 BFGS: 9 15:25:54 -204.685876 2.221113 BFGS: 10 15:25:55 -205.036139 2.188403 BFGS: 11 15:25:55 -205.373389 2.155365 BFGS: 12 15:25:56 -205.698643 2.121999 BFGS: 13 15:25:56 -206.012759 2.088305 BFGS: 14 15:25:56 -206.316480 2.054286 BFGS: 15 15:25:56 -207.083649 2.049248 BFGS: 16 15:25:56 -207.371940 2.014576 BFGS: 17 15:25:56 -207.651608 1.979687 BFGS: 18 15:25:57 -207.923309 1.944563 BFGS: 19 15:25:57 -208.187590 1.909192 BFGS: 20 15:25:57 -208.444920 1.873564 BFGS: 21 15:25:57 -208.695709 1.837674 BFGS: 22 15:25:57 -208.940321 1.801518 BFGS: 23 15:25:57 -209.179083 1.765093 BFGS: 24 15:25:57 -209.412294 1.728398 BFGS: 25 15:25:57 -209.929088 1.712343 BFGS: 26 15:25:57 -210.153328 1.675313 BFGS: 27 15:25:57 -210.373039 1.638017 BFGS: 28 15:25:57 -210.588412 1.600463 BFGS: 29 15:25:57 -210.799611 1.562655 BFGS: 30 15:25:57 -211.006782 1.524593 BFGS: 31 15:25:57 -211.210057 1.486280 BFGS: 32 15:25:58 -211.409552 1.447713 BFGS: 33 15:25:58 -211.605373 1.408894 BFGS: 34 15:25:58 -211.797610 1.369820 BFGS: 35 15:25:58 -212.443818 1.377939 BFGS: 36 15:25:58 -212.633782 1.338810 BFGS: 37 15:25:58 -213.190028 1.335076 BFGS: 38 15:25:58 -213.376587 1.295561 BFGS: 39 15:25:58 -213.559814 1.255748 BFGS: 40 15:25:58 -213.739722 1.215632 BFGS: 41 15:25:58 -213.916308 1.175212 BFGS: 42 15:25:58 -214.427471 1.132387 BFGS: 43 15:25:58 -214.600781 1.091820 BFGS: 44 15:25:59 -214.770868 1.050725 BFGS: 45 15:25:59 -214.937656 1.009107 BFGS: 46 15:25:59 -215.101063 0.966967 BFGS: 47 15:25:59 -215.261011 0.934947 BFGS: 48 15:25:59 -215.417419 0.938520 BFGS: 49 15:25:59 -215.570208 0.940998 BFGS: 50 15:25:59 -215.719301 0.942348 BFGS: 51 15:25:59 -215.864621 0.942530 BFGS: 52 15:25:59 -216.006094 0.941492 BFGS: 53 15:25:59 -216.143644 0.939176 BFGS: 54 15:25:59 -216.277200 0.935512 BFGS: 55 15:26:00 -216.680296 0.929745 BFGS: 56 15:26:00 -216.692247 0.932877 BFGS: 57 15:26:00 -216.817189 0.926991 BFGS: 58 15:26:00 -216.937565 0.918868 BFGS: 59 15:26:00 -217.053378 0.908505 BFGS: 60 15:26:00 -217.164618 0.895842 BFGS: 61 15:26:00 -217.271260 0.880766 BFGS: 62 15:26:00 -217.373277 0.863112 BFGS: 63 15:26:00 -217.470308 0.842730 BFGS: 64 15:26:01 -217.562175 0.819410 BFGS: 65 15:26:01 -217.648928 0.792833 BFGS: 66 15:26:01 -217.730645 0.762583 BFGS: 67 15:26:01 -217.807441 0.728105 BFGS: 68 15:26:01 -217.879489 0.688641 BFGS: 69 15:26:01 -217.947058 0.643101 BFGS: 70 15:26:01 -218.010586 0.589819 BFGS: 71 15:26:01 -218.070834 0.526009 BFGS: 72 15:26:01 -218.348691 0.445070 BFGS: 73 15:26:01 -217.969953 0.422370 BFGS: 74 15:26:02 -218.052825 0.421501 BFGS: 75 15:26:02 -218.545764 0.334926 BFGS: 76 15:26:02 -218.598174 0.279040 BFGS: 77 15:26:02 -218.636106 0.231477 BFGS: 78 15:26:03 -218.663991 0.187034 BFGS: 79 15:26:03 -218.682499 0.194184 BFGS: 80 15:26:03 -218.691785 0.209837 BFGS: 81 15:26:03 -218.693108 0.218134 BFGS: 82 15:26:03 -218.693340 0.219678 BFGS: 83 15:26:04 -218.694667 0.229066 BFGS: 84 15:26:04 -218.695382 0.232472 BFGS: 85 15:26:04 -218.696088 0.232098 BFGS: 86 15:26:04 -218.696558 0.227798 BFGS: 87 15:26:04 -218.697119 0.218808 BFGS: 88 15:26:05 -218.697597 0.208239 BFGS: 89 15:26:05 -218.697932 0.199330 BFGS: 90 15:26:05 -218.698164 0.193388 BFGS: 91 15:26:05 -218.698437 0.187201 BFGS: 92 15:26:05 -218.698846 0.178894 BFGS: 93 15:26:05 -218.699458 0.168484 BFGS: 94 15:26:05 -218.700300 0.158504 BFGS: 95 15:26:05 -218.701301 0.153920 BFGS: 96 15:26:06 -218.702196 0.159325 BFGS: 97 15:26:06 -218.702707 0.171464 BFGS: 98 15:26:06 -218.702893 0.181046 BFGS: 99 15:26:06 -218.702964 0.185950 BFGS: 100 15:26:06 -218.703012 0.189203 BFGS: 101 15:26:06 -218.703047 0.191325 BFGS: 102 15:26:06 -218.703068 0.192161 BFGS: 103 15:26:06 -218.703079 0.192214 BFGS: 104 15:26:06 -218.703087 0.191933 BFGS: 105 15:26:06 -218.703092 0.191487 BFGS: 106 15:26:06 -218.703097 0.190972 BFGS: 107 15:26:06 -218.703099 0.190598 BFGS: 108 15:26:06 -218.703101 0.190410 BFGS: 109 15:26:06 -218.703101 0.190327 BFGS: 110 15:26:06 -218.703102 0.190293 BFGS: 111 15:26:06 -218.703102 0.190276 BFGS: 112 15:26:06 -218.703102 0.190269 BFGS: 113 15:26:06 -218.703102 0.190262 BFGS: 114 15:26:06 -218.703102 0.190262 BFGS: 115 15:26:06 -218.703102 0.190255 BFGS: 116 15:26:06 -218.703102 0.190249 BFGS: 117 15:26:06 -218.703102 0.190234 BFGS: 118 15:26:06 -218.703102 0.190212 BFGS: 119 15:26:06 -218.703103 0.190171 BFGS: 120 15:26:06 -218.703105 0.190098 BFGS: 121 15:26:06 -218.703111 0.189963 BFGS: 122 15:26:06 -218.703127 0.189697 BFGS: 123 15:26:06 -218.703167 0.189148 BFGS: 124 15:26:06 -218.703273 0.187949 BFGS: 125 15:26:07 -218.703547 0.185215 BFGS: 126 15:26:07 -218.704246 0.178827 BFGS: 127 15:26:07 -218.705956 0.164021 BFGS: 128 15:26:07 -218.709735 0.132018 BFGS: 129 15:26:07 -218.716325 0.075308 BFGS: 130 15:26:07 -218.723401 0.050193 BFGS: 131 15:26:07 -218.726812 0.023992 BFGS: 132 15:26:07 -218.727392 0.006029 BFGS: 133 15:26:07 -218.727422 0.000642 BFGS: 134 15:26:07 -218.727422 0.000052 BFGS: 135 15:26:07 -218.727422 0.000007 BFGS: 136 15:26:07 -218.727422 0.000001 BFGS: 137 15:26:08 -218.727422 0.000000 BFGS: 138 15:26:08 -218.727422 0.000000 BFGS: 139 15:26:08 -218.727422 0.000000 Minimization converged after 139 steps. Maximum force component: 5.205466051261265e-09 eV/Angstrom Maximum stress component: 2.319512715925852e-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 0.00000000e+00] [2.47510002e-01 2.47510009e-01 3.51611419e-36] [2.47510002e-01 3.33333361e-09 8.68164519e-36] [9.99999997e-01 2.47510009e-01 0.00000000e+00] [7.52489991e-01 7.52489998e-01 1.59730614e-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([[9.363285607063839, 8.398903705153373e-17, 1.7438260539253955e-36], [-4.681642803531919, 8.108843198606484, 2.7840969476826627e-36], [-4.7237438559439625e-37, -3.335363097536357e-36, 9.489371529036207]]) forces = [[-2.50058046e-30 2.73194505e-30 5.20546605e-09] [ 1.38493687e-30 -2.66531224e-31 5.20546605e-09] [ 3.00069655e-30 -9.32859285e-31 -5.20546605e-09] [-3.53928311e-30 1.33265612e-30 -5.20546605e-09] [-1.20422111e-09 -1.08027099e-26 -2.24275135e-46] [ 6.02110555e-10 -1.04288607e-09 -3.58065369e-46] [ 6.02110555e-10 1.04288607e-09 5.82340505e-46] [ 1.20422111e-09 1.08019103e-26 2.24275135e-46] [-6.02110555e-10 1.04288607e-09 3.58065369e-46] [-6.02110555e-10 -1.04288607e-09 -5.82340505e-46] [-2.81235070e-25 2.08862475e-09 9.41692017e-46] [-1.80880209e-09 -1.04431237e-09 -8.07718805e-46] [ 1.80880209e-09 -1.04431237e-09 -3.11908092e-31] [ 2.81235070e-25 -2.08862475e-09 -9.41692017e-46] [ 1.80880209e-09 1.04431237e-09 -6.23816185e-31] [-1.80880209e-09 1.04431237e-09 1.33973212e-46] [-7.96465872e-10 -7.14672871e-27 -2.23103815e-09] [ 3.98232936e-10 -6.89759678e-10 -2.23103815e-09] [ 3.98232936e-10 6.89759678e-10 -2.23103815e-09] [ 7.96465872e-10 7.14432993e-27 -2.23103815e-09] [-3.98232936e-10 6.89759678e-10 -2.23103815e-09] [-3.98232936e-10 -6.89759678e-10 -2.23103815e-09] [ 3.98232936e-10 -6.89759678e-10 2.23103815e-09] [-7.96465872e-10 -7.14539605e-27 2.23103815e-09] [ 3.98232936e-10 6.89759678e-10 2.23103815e-09] [-3.98232936e-10 6.89759678e-10 2.23103815e-09] [ 7.96465872e-10 7.14459646e-27 2.23103815e-09] [-3.98232936e-10 -6.89759678e-10 2.23103815e-09] [-1.41995679e-26 -6.63834967e-10 5.57739279e-10] [ 5.74897945e-10 3.31917483e-10 5.57739279e-10] [-5.74897945e-10 3.31917483e-10 5.57739279e-10] [ 1.17597144e-25 6.63834967e-10 5.57739279e-10] [-5.74897945e-10 -3.31917483e-10 5.57739279e-10] [ 5.74897945e-10 -3.31917483e-10 5.57739279e-10] [-5.74897945e-10 -3.31917483e-10 -5.57739279e-10] [-4.63092472e-26 6.63834967e-10 -5.57739279e-10] [ 5.74897945e-10 -3.31917483e-10 -5.57739279e-10] [ 5.74897945e-10 3.31917483e-10 -5.57739279e-10] [-1.17597144e-25 -6.63834967e-10 -5.57739279e-10] [-5.74897945e-10 3.31917483e-10 -5.57739279e-10]] stress = [ 2.35375359e-12 2.35375359e-12 2.31951272e-11 -4.27162224e-34 -5.43105789e-48 6.97237877e-28] energy per atom = -5.4681855566241975 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0