element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 15:58:40 -415.469391 0.935530 BFGS: 1 15:58:40 -415.643426 0.609823 BFGS: 2 15:58:42 -415.852393 0.490836 BFGS: 3 15:58:42 -415.899111 0.494960 BFGS: 4 15:58:42 -415.974306 0.483377 BFGS: 5 15:58:42 -416.007242 0.480371 BFGS: 6 15:58:43 -416.044036 0.470952 BFGS: 7 15:58:43 -416.087667 0.452162 BFGS: 8 15:58:43 -416.132619 0.436169 BFGS: 9 15:58:44 -416.179447 0.434885 BFGS: 10 15:58:44 -416.226651 0.408378 BFGS: 11 15:58:44 -416.272756 0.367993 BFGS: 12 15:58:44 -416.316643 0.320473 BFGS: 13 15:58:45 -416.357547 0.289002 BFGS: 14 15:58:45 -416.394959 0.257426 BFGS: 15 15:58:45 -416.428527 0.225098 BFGS: 16 15:58:45 -416.457984 0.192107 BFGS: 17 15:58:45 -416.483098 0.158509 BFGS: 18 15:58:46 -416.503674 0.124349 BFGS: 19 15:58:46 -416.519510 0.093444 BFGS: 20 15:58:46 -416.530441 0.069431 BFGS: 21 15:58:46 -416.536342 0.077410 BFGS: 22 15:58:46 -416.538736 0.073557 BFGS: 23 15:58:47 -416.543586 0.053090 BFGS: 24 15:58:47 -416.545272 0.045465 BFGS: 25 15:58:47 -416.546595 0.037777 BFGS: 26 15:58:47 -416.547738 0.039419 BFGS: 27 15:58:47 -416.548794 0.034823 BFGS: 28 15:58:48 -416.549366 0.026900 BFGS: 29 15:58:48 -416.549730 0.020541 BFGS: 30 15:58:48 -416.550102 0.018831 BFGS: 31 15:58:48 -416.550476 0.019046 BFGS: 32 15:58:49 -416.550706 0.018522 BFGS: 33 15:58:49 -416.550809 0.021680 BFGS: 34 15:58:49 -416.550881 0.023489 BFGS: 35 15:58:49 -416.550976 0.024255 BFGS: 36 15:58:50 -416.551099 0.023369 BFGS: 37 15:58:50 -416.551254 0.020832 BFGS: 38 15:58:50 -416.551441 0.017481 BFGS: 39 15:58:50 -416.551642 0.017997 BFGS: 40 15:58:51 -416.551803 0.016697 BFGS: 41 15:58:51 -416.551904 0.016630 BFGS: 42 15:58:51 -416.551987 0.018740 BFGS: 43 15:58:52 -416.552113 0.020949 BFGS: 44 15:58:52 -416.552334 0.022538 BFGS: 45 15:58:52 -416.552646 0.021662 BFGS: 46 15:58:52 -416.552931 0.017553 BFGS: 47 15:58:52 -416.553103 0.013084 BFGS: 48 15:58:53 -416.553206 0.013965 BFGS: 49 15:58:53 -416.553320 0.014876 BFGS: 50 15:58:53 -416.553494 0.014405 BFGS: 51 15:58:53 -416.553750 0.019070 BFGS: 52 15:58:53 -416.554130 0.025406 BFGS: 53 15:58:53 -416.554694 0.028667 BFGS: 54 15:58:53 -416.555453 0.025821 BFGS: 55 15:58:54 -416.556170 0.022837 BFGS: 56 15:58:54 -416.556790 0.016517 BFGS: 57 15:58:54 -416.557035 0.009582 BFGS: 58 15:58:54 -416.557092 0.004196 BFGS: 59 15:58:54 -416.557110 0.002466 BFGS: 60 15:58:54 -416.557117 0.002860 BFGS: 61 15:58:55 -416.557127 0.003715 BFGS: 62 15:58:55 -416.557142 0.004697 BFGS: 63 15:58:55 -416.557167 0.005289 BFGS: 64 15:58:55 -416.557196 0.004536 BFGS: 65 15:58:55 -416.557215 0.002462 BFGS: 66 15:58:55 -416.557222 0.001680 BFGS: 67 15:58:55 -416.557223 0.001102 BFGS: 68 15:58:55 -416.557224 0.001088 BFGS: 69 15:58:56 -416.557224 0.000949 BFGS: 70 15:58:56 -416.557225 0.000852 BFGS: 71 15:58:56 -416.557225 0.000816 BFGS: 72 15:58:56 -416.557225 0.000805 BFGS: 73 15:58:56 -416.557225 0.000817 BFGS: 74 15:58:56 -416.557225 0.000850 BFGS: 75 15:58:56 -416.557225 0.000903 BFGS: 76 15:58:56 -416.557226 0.000988 BFGS: 77 15:58:57 -416.557227 0.001389 BFGS: 78 15:58:57 -416.557230 0.001623 BFGS: 79 15:58:57 -416.557233 0.001315 BFGS: 80 15:58:57 -416.557235 0.000571 BFGS: 81 15:58:57 -416.557236 0.000231 BFGS: 82 15:58:57 -416.557236 0.000106 BFGS: 83 15:58:57 -416.557236 0.000042 BFGS: 84 15:58:58 -416.557236 0.000009 BFGS: 85 15:58:58 -416.557236 0.000003 BFGS: 86 15:58:58 -416.557236 0.000001 BFGS: 87 15:58:58 -416.557236 0.000001 BFGS: 88 15:58:58 -416.557236 0.000000 BFGS: 89 15:58:58 -416.557236 0.000000 BFGS: 90 15:58:59 -416.557236 0.000000 BFGS: 91 15:58:59 -416.557236 0.000000 BFGS: 92 15:58:59 -416.557236 0.000000 BFGS: 93 15:58:59 -416.557236 0.000000 BFGS: 94 15:58:59 -416.557236 0.000000 Minimization converged after 94 steps. Maximum force component: 6.492532331259632e-09 eV/Angstrom Maximum stress component: 5.852931769694422e-12 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', '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 = [[4.03194570e-35 1.42076541e-01 2.50000000e-01] [4.15612899e-35 8.57923459e-01 7.50000000e-01] [5.00000000e-01 6.42076541e-01 2.50000000e-01] [5.00000000e-01 3.57923459e-01 7.50000000e-01] [3.96059126e-01 1.38122874e-16 9.16678964e-37] [6.03940874e-01 1.38122874e-16 5.00000000e-01] [8.96059126e-01 5.00000000e-01 4.53638639e-37] [1.03940874e-01 5.00000000e-01 5.00000000e-01] [6.03940874e-01 1.38122874e-16 0.00000000e+00] [3.96059126e-01 1.38122874e-16 5.00000000e-01] [1.03940874e-01 5.00000000e-01 0.00000000e+00] [8.96059126e-01 5.00000000e-01 5.00000000e-01] [1.70794260e-36 7.53883991e-01 5.57248629e-01] [0.00000000e+00 2.46116009e-01 5.72486292e-02] [0.00000000e+00 7.53883991e-01 9.42751371e-01] [9.19243161e-37 2.46116009e-01 4.42751371e-01] [5.00000000e-01 2.53883991e-01 5.57248629e-01] [5.00000000e-01 7.46116009e-01 5.72486292e-02] [5.00000000e-01 2.53883991e-01 9.42751371e-01] [5.00000000e-01 7.46116009e-01 4.42751371e-01] [0.00000000e+00 5.80771548e-01 6.30891028e-01] [3.65655743e-37 4.19228452e-01 1.30891028e-01] [0.00000000e+00 5.80771548e-01 8.69108972e-01] [1.79697672e-36 4.19228452e-01 3.69108972e-01] [5.00000000e-01 8.07715483e-02 6.30891028e-01] [5.00000000e-01 9.19228452e-01 1.30891028e-01] [5.00000000e-01 8.07715483e-02 8.69108972e-01] [5.00000000e-01 9.19228452e-01 3.69108972e-01] [1.18280383e-01 4.37938076e-02 2.50000000e-01] [8.81719617e-01 9.56206192e-01 7.50000000e-01] [8.81719617e-01 4.37938076e-02 2.50000000e-01] [1.18280383e-01 9.56206192e-01 7.50000000e-01] [6.18280383e-01 5.43793808e-01 2.50000000e-01] [3.81719617e-01 4.56206192e-01 7.50000000e-01] [3.81719617e-01 5.43793808e-01 2.50000000e-01] [6.18280383e-01 4.56206192e-01 7.50000000e-01] [4.29036096e-01 3.71109228e-01 2.50000000e-01] [5.70963904e-01 6.28890772e-01 7.50000000e-01] [5.70963904e-01 3.71109228e-01 2.50000000e-01] [4.29036096e-01 6.28890772e-01 7.50000000e-01] [9.29036096e-01 8.71109228e-01 2.50000000e-01] [7.09639043e-02 1.28890772e-01 7.50000000e-01] [7.09639043e-02 8.71109228e-01 2.50000000e-01] [9.29036096e-01 1.28890772e-01 7.50000000e-01] [6.21233200e-01 2.86343163e-01 4.41037526e-01] [3.78766800e-01 7.13656837e-01 9.41037526e-01] [3.78766800e-01 2.86343163e-01 5.89624740e-02] [6.21233200e-01 7.13656837e-01 5.58962474e-01] [1.21233200e-01 7.86343163e-01 4.41037526e-01] [8.78766800e-01 2.13656837e-01 9.41037526e-01] [8.78766800e-01 7.86343163e-01 5.89624740e-02] [1.21233200e-01 2.13656837e-01 5.58962474e-01] [3.78766800e-01 7.13656837e-01 5.58962474e-01] [6.21233200e-01 2.86343163e-01 5.89624740e-02] [6.21233200e-01 7.13656837e-01 9.41037526e-01] [3.78766800e-01 2.86343163e-01 4.41037526e-01] [8.78766800e-01 2.13656837e-01 5.58962474e-01] [1.21233200e-01 7.86343163e-01 5.89624740e-02] [1.21233200e-01 2.13656837e-01 9.41037526e-01] [8.78766800e-01 7.86343163e-01 4.41037526e-01] [6.76053577e-01 1.24427192e-01 3.71147051e-01] [3.23946423e-01 8.75572808e-01 8.71147051e-01] [3.23946423e-01 1.24427192e-01 1.28852949e-01] [6.76053577e-01 8.75572808e-01 6.28852949e-01] [1.76053577e-01 6.24427192e-01 3.71147051e-01] [8.23946423e-01 3.75572808e-01 8.71147051e-01] [8.23946423e-01 6.24427192e-01 1.28852949e-01] [1.76053577e-01 3.75572808e-01 6.28852949e-01] [3.23946423e-01 8.75572808e-01 6.28852949e-01] [6.76053577e-01 1.24427192e-01 1.28852949e-01] [6.76053577e-01 8.75572808e-01 8.71147051e-01] [3.23946423e-01 1.24427192e-01 3.71147051e-01] [8.23946423e-01 3.75572808e-01 6.28852949e-01] [1.76053577e-01 6.24427192e-01 1.28852949e-01] [1.76053577e-01 3.75572808e-01 8.71147051e-01] [8.23946423e-01 6.24427192e-01 3.71147051e-01] [8.06019943e-01 8.23674589e-02 4.43290639e-01] [1.93980057e-01 9.17632541e-01 9.43290639e-01] [1.93980057e-01 8.23674589e-02 5.67093614e-02] [8.06019943e-01 9.17632541e-01 5.56709361e-01] [3.06019943e-01 5.82367459e-01 4.43290639e-01] [6.93980057e-01 4.17632541e-01 9.43290639e-01] [6.93980057e-01 5.82367459e-01 5.67093614e-02] [3.06019943e-01 4.17632541e-01 5.56709361e-01] [1.93980057e-01 9.17632541e-01 5.56709361e-01] [8.06019943e-01 8.23674589e-02 5.67093614e-02] [8.06019943e-01 9.17632541e-01 9.43290639e-01] [1.93980057e-01 8.23674589e-02 4.43290639e-01] [6.93980057e-01 4.17632541e-01 5.56709361e-01] [3.06019943e-01 5.82367459e-01 5.67093614e-02] [3.06019943e-01 4.17632541e-01 9.43290639e-01] [6.93980057e-01 5.82367459e-01 4.43290639e-01]] cellpar = Cell([[16.693749358600098, -3.2125207282521536e-37, 0.0], [-3.823519422090009e-36, 12.778360150950444, 0.0], [0.0, 0.0, 9.886449021828044]]) forces = [[-4.52544777e-46 1.51242337e-09 0.00000000e+00] [ 4.52544777e-46 -1.51242337e-09 0.00000000e+00] [-4.52544777e-46 1.51242337e-09 0.00000000e+00] [ 4.52544777e-46 -1.51242337e-09 0.00000000e+00] [ 2.76755426e-10 -5.32584096e-48 0.00000000e+00] [-2.76755426e-10 5.32584096e-48 0.00000000e+00] [ 2.76755426e-10 -5.32584096e-48 0.00000000e+00] [-2.76755426e-10 5.32584096e-48 0.00000000e+00] [-2.76755426e-10 5.32584096e-48 0.00000000e+00] [ 2.76755426e-10 -5.32584096e-48 0.00000000e+00] [-2.76755426e-10 5.32584096e-48 0.00000000e+00] [ 2.76755426e-10 -5.32584096e-48 0.00000000e+00] [-4.47135918e-46 1.49434674e-09 4.88176551e-09] [ 4.47135918e-46 -1.49434674e-09 4.88176551e-09] [-4.47135918e-46 1.49434674e-09 -4.88176551e-09] [ 4.47135918e-46 -1.49434674e-09 -4.88176551e-09] [-4.47135918e-46 1.49434674e-09 4.88176551e-09] [ 4.47135918e-46 -1.49434674e-09 4.88176551e-09] [-4.47135918e-46 1.49434674e-09 -4.88176551e-09] [ 4.47135918e-46 -1.49434674e-09 -4.88176551e-09] [-3.56822847e-47 1.19251672e-10 9.42191467e-10] [ 3.56822847e-47 -1.19251672e-10 9.42191467e-10] [-3.56822847e-47 1.19251672e-10 -9.42191467e-10] [ 3.56822847e-47 -1.19251672e-10 -9.42191467e-10] [-3.56822847e-47 1.19251672e-10 9.42191467e-10] [ 3.56822847e-47 -1.19251672e-10 9.42191467e-10] [-3.56822847e-47 1.19251672e-10 -9.42191467e-10] [ 3.56822847e-47 -1.19251672e-10 -9.42191467e-10] [-3.68019147e-09 3.26174488e-09 -3.65579678e-31] [ 3.68019147e-09 -3.26174488e-09 4.87439570e-31] [ 3.68019147e-09 3.26174488e-09 -4.87439570e-31] [-3.68019147e-09 -3.26174488e-09 0.00000000e+00] [-3.68019147e-09 3.26174488e-09 4.87439570e-31] [ 3.68019147e-09 -3.26174488e-09 4.87439570e-31] [ 3.68019147e-09 3.26174488e-09 -2.43719785e-31] [-3.68019147e-09 -3.26174488e-09 2.43719785e-31] [ 6.49253233e-09 -3.21881592e-09 0.00000000e+00] [-6.49253233e-09 3.21881592e-09 0.00000000e+00] [-6.49253233e-09 -3.21881592e-09 9.74879141e-31] [ 6.49253233e-09 3.21881592e-09 -4.87439570e-31] [ 6.49253233e-09 -3.21881592e-09 9.74879141e-31] [-6.49253233e-09 3.21881592e-09 -4.87439570e-31] [-6.49253233e-09 -3.21881592e-09 9.74879141e-31] [ 6.49253233e-09 3.21881592e-09 -9.74879141e-31] [ 1.07539371e-09 1.72964221e-09 -4.13921300e-10] [-1.07539371e-09 -1.72964221e-09 -4.13921300e-10] [-1.07539371e-09 1.72964221e-09 4.13921300e-10] [ 1.07539371e-09 -1.72964221e-09 4.13921300e-10] [ 1.07539371e-09 1.72964221e-09 -4.13921300e-10] [-1.07539371e-09 -1.72964221e-09 -4.13921300e-10] [-1.07539371e-09 1.72964221e-09 4.13921300e-10] [ 1.07539371e-09 -1.72964221e-09 4.13921300e-10] [-1.07539371e-09 -1.72964221e-09 4.13921300e-10] [ 1.07539371e-09 1.72964221e-09 4.13921300e-10] [ 1.07539371e-09 -1.72964221e-09 -4.13921300e-10] [-1.07539371e-09 1.72964221e-09 -4.13921300e-10] [-1.07539371e-09 -1.72964221e-09 4.13921300e-10] [ 1.07539371e-09 1.72964221e-09 4.13921300e-10] [ 1.07539371e-09 -1.72964221e-09 -4.13921300e-10] [-1.07539371e-09 1.72964221e-09 -4.13921300e-10] [ 1.74095737e-09 -1.06500699e-09 -9.44285540e-10] [-1.74095737e-09 1.06500699e-09 -9.44285540e-10] [-1.74095737e-09 -1.06500699e-09 9.44285540e-10] [ 1.74095737e-09 1.06500699e-09 9.44285540e-10] [ 1.74095737e-09 -1.06500699e-09 -9.44285540e-10] [-1.74095737e-09 1.06500699e-09 -9.44285540e-10] [-1.74095737e-09 -1.06500699e-09 9.44285540e-10] [ 1.74095737e-09 1.06500699e-09 9.44285540e-10] [-1.74095737e-09 1.06500699e-09 9.44285540e-10] [ 1.74095737e-09 -1.06500699e-09 9.44285540e-10] [ 1.74095737e-09 1.06500699e-09 -9.44285540e-10] [-1.74095737e-09 -1.06500699e-09 -9.44285540e-10] [-1.74095737e-09 1.06500699e-09 9.44285540e-10] [ 1.74095737e-09 -1.06500699e-09 9.44285540e-10] [ 1.74095737e-09 1.06500699e-09 -9.44285540e-10] [-1.74095737e-09 -1.06500699e-09 -9.44285540e-10] [-2.46327557e-09 -6.89158722e-10 3.20798969e-09] [ 2.46327557e-09 6.89158722e-10 3.20798969e-09] [ 2.46327557e-09 -6.89158722e-10 -3.20798969e-09] [-2.46327557e-09 6.89158722e-10 -3.20798969e-09] [-2.46327557e-09 -6.89158722e-10 3.20798969e-09] [ 2.46327557e-09 6.89158722e-10 3.20798969e-09] [ 2.46327557e-09 -6.89158722e-10 -3.20798969e-09] [-2.46327557e-09 6.89158722e-10 -3.20798969e-09] [ 2.46327557e-09 6.89158722e-10 -3.20798969e-09] [-2.46327557e-09 -6.89158722e-10 -3.20798969e-09] [-2.46327557e-09 6.89158722e-10 3.20798969e-09] [ 2.46327557e-09 -6.89158722e-10 3.20798969e-09] [ 2.46327557e-09 6.89158722e-10 -3.20798969e-09] [-2.46327557e-09 -6.89158722e-10 -3.20798969e-09] [-2.46327557e-09 6.89158722e-10 3.20798969e-09] [ 2.46327557e-09 -6.89158722e-10 3.20798969e-09]] stress = [ 5.85293177e-12 -5.25613542e-12 -3.13570782e-12 0.00000000e+00 0.00000000e+00 2.67280833e-48] energy per atom = -4.527796042650868 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0