element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 16:30:24 -260.322039 0.477582 BFGS: 1 16:30:24 -260.377698 0.401164 BFGS: 2 16:30:25 -260.438902 0.415186 BFGS: 3 16:30:25 -260.448708 0.412293 BFGS: 4 16:30:25 -260.491392 0.390254 BFGS: 5 16:30:25 -260.523350 0.366255 BFGS: 6 16:30:25 -260.551817 0.342597 BFGS: 7 16:30:25 -260.579396 0.319974 BFGS: 8 16:30:25 -260.606647 0.298335 BFGS: 9 16:30:25 -260.633374 0.277412 BFGS: 10 16:30:26 -260.659202 0.256929 BFGS: 11 16:30:26 -260.683801 0.236663 BFGS: 12 16:30:26 -260.706962 0.216455 BFGS: 13 16:30:26 -260.728574 0.196202 BFGS: 14 16:30:26 -260.748583 0.175839 BFGS: 15 16:30:26 -260.766940 0.155636 BFGS: 16 16:30:26 -260.783559 0.152657 BFGS: 17 16:30:26 -260.798300 0.144268 BFGS: 18 16:30:26 -260.810962 0.126572 BFGS: 19 16:30:26 -260.821319 0.143767 BFGS: 20 16:30:27 -260.828142 0.155869 BFGS: 21 16:30:27 -260.833276 0.155820 BFGS: 22 16:30:27 -260.839339 0.146811 BFGS: 23 16:30:27 -260.843488 0.137981 BFGS: 24 16:30:27 -260.848271 0.132668 BFGS: 25 16:30:27 -260.853975 0.136237 BFGS: 26 16:30:27 -260.859465 0.150824 BFGS: 27 16:30:27 -260.863095 0.167248 BFGS: 28 16:30:28 -260.865669 0.177714 BFGS: 29 16:30:28 -260.868463 0.181791 BFGS: 30 16:30:28 -260.871980 0.177014 BFGS: 31 16:30:28 -260.875956 0.162161 BFGS: 32 16:30:28 -260.880304 0.141409 BFGS: 33 16:30:28 -260.885010 0.121576 BFGS: 34 16:30:28 -260.890189 0.104494 BFGS: 35 16:30:28 -260.895632 0.090363 BFGS: 36 16:30:29 -260.901027 0.078923 BFGS: 37 16:30:29 -260.906037 0.080115 BFGS: 38 16:30:29 -260.910355 0.086980 BFGS: 39 16:30:29 -260.913804 0.108715 BFGS: 40 16:30:29 -260.916471 0.122509 BFGS: 41 16:30:30 -260.918865 0.123767 BFGS: 42 16:30:30 -260.921924 0.109164 BFGS: 43 16:30:30 -260.926017 0.077774 BFGS: 44 16:30:30 -260.930492 0.049390 BFGS: 45 16:30:30 -260.934052 0.063767 BFGS: 46 16:30:30 -260.935566 0.058341 BFGS: 47 16:30:31 -260.936958 0.038286 BFGS: 48 16:30:31 -260.937823 0.041585 BFGS: 49 16:30:31 -260.938681 0.033521 BFGS: 50 16:30:31 -260.939218 0.022801 BFGS: 51 16:30:31 -260.939486 0.020885 BFGS: 52 16:30:31 -260.939618 0.019176 BFGS: 53 16:30:31 -260.939727 0.016067 BFGS: 54 16:30:32 -260.939821 0.014490 BFGS: 55 16:30:32 -260.939883 0.008867 BFGS: 56 16:30:32 -260.939912 0.005304 BFGS: 57 16:30:32 -260.939923 0.003960 BFGS: 58 16:30:32 -260.939927 0.001840 BFGS: 59 16:30:32 -260.939929 0.000892 BFGS: 60 16:30:33 -260.939930 0.000498 BFGS: 61 16:30:33 -260.939930 0.000290 BFGS: 62 16:30:33 -260.939930 0.000106 BFGS: 63 16:30:33 -260.939930 0.000046 BFGS: 64 16:30:33 -260.939930 0.000020 BFGS: 65 16:30:33 -260.939930 0.000007 BFGS: 66 16:30:33 -260.939930 0.000002 BFGS: 67 16:30:33 -260.939930 0.000001 BFGS: 68 16:30:34 -260.939930 0.000000 BFGS: 69 16:30:34 -260.939930 0.000000 BFGS: 70 16:30:34 -260.939930 0.000000 BFGS: 71 16:30:34 -260.939930 0.000000 BFGS: 72 16:30:35 -260.939930 0.000000 BFGS: 73 16:30:35 -260.939930 0.000000 BFGS: 74 16:30:35 -260.939930 0.000000 BFGS: 75 16:30:35 -260.939930 0.000000 Minimization converged after 75 steps. Maximum force component: 4.988246855849027e-09 eV/Angstrom Maximum stress component: 3.0014654444560795e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 4.29121009e-01] [6.66666663e-01 3.33333337e-01 5.70878991e-01] [3.33333330e-01 6.66666670e-01 5.72121596e-01] [6.66666663e-01 3.33333337e-01 4.27878404e-01] [1.35073619e-01 8.64926381e-01 5.00334387e-01] [1.35073619e-01 2.70147248e-01 5.00334387e-01] [7.29852752e-01 8.64926381e-01 5.00334387e-01] [8.64926374e-01 1.35073626e-01 4.99665613e-01] [2.70147241e-01 1.35073626e-01 4.99665613e-01] [8.64926374e-01 7.29852759e-01 4.99665613e-01] [2.06653487e-01 7.93346513e-01 6.23346536e-01] [2.06653487e-01 4.13306983e-01 6.23346536e-01] [5.86693017e-01 7.93346513e-01 6.23346536e-01] [7.93346507e-01 2.06653493e-01 3.76653464e-01] [4.13306976e-01 2.06653493e-01 3.76653464e-01] [7.93346507e-01 5.86693024e-01 3.76653464e-01] [2.06901504e-01 7.93098496e-01 3.77498094e-01] [2.06901504e-01 4.13803018e-01 3.77498094e-01] [5.86196982e-01 7.93098496e-01 3.77498094e-01] [7.93098489e-01 2.06901511e-01 6.22501906e-01] [4.13803012e-01 2.06901511e-01 6.22501906e-01] [7.93098489e-01 5.86196988e-01 6.22501906e-01] [6.21082928e-01 9.99252160e-01 2.92752645e-01] [7.47840436e-04 6.21830778e-01 2.92752645e-01] [3.78169222e-01 3.78917072e-01 2.92752645e-01] [9.99252153e-01 6.21082935e-01 7.07247355e-01] [6.21830772e-01 7.47847102e-04 7.07247355e-01] [3.78917065e-01 3.78169228e-01 7.07247355e-01] [3.78917065e-01 7.47847102e-04 7.07247355e-01] [9.99252153e-01 3.78169228e-01 7.07247355e-01] [6.21830772e-01 6.21082935e-01 7.07247355e-01] [7.47840436e-04 3.78917072e-01 2.92752645e-01] [3.78169222e-01 9.99252160e-01 2.92752645e-01] [6.21082928e-01 6.21830778e-01 2.92752645e-01] [7.51864827e-01 7.54334210e-01 1.70511568e-01] [2.45665790e-01 9.97530627e-01 1.70511568e-01] [2.46937305e-03 2.48135173e-01 1.70511568e-01] [7.54334204e-01 7.51864834e-01 8.29488432e-01] [9.97530620e-01 2.45665796e-01 8.29488432e-01] [2.48135166e-01 2.46937972e-03 8.29488432e-01] [2.48135166e-01 2.45665796e-01 8.29488432e-01] [7.54334204e-01 2.46937972e-03 8.29488432e-01] [9.97530620e-01 7.51864834e-01 8.29488432e-01] [2.45665790e-01 2.48135173e-01 1.70511568e-01] [2.46937305e-03 7.54334210e-01 1.70511568e-01] [7.51864827e-01 9.97530627e-01 1.70511568e-01] [5.80179198e-01 9.12808247e-01 5.67974081e-02] [8.71917534e-02 6.67370961e-01 5.67974081e-02] [3.32629039e-01 4.19820802e-01 5.67974081e-02] [9.12808240e-01 5.80179205e-01 9.43202592e-01] [6.67370955e-01 8.71917601e-02 9.43202592e-01] [4.19820795e-01 3.32629045e-01 9.43202592e-01] [4.19820795e-01 8.71917601e-02 9.43202592e-01] [9.12808240e-01 3.32629045e-01 9.43202592e-01] [6.67370955e-01 5.80179205e-01 9.43202592e-01] [8.71917534e-02 4.19820802e-01 5.67974081e-02] [3.32629039e-01 9.12808247e-01 5.67974081e-02] [5.80179198e-01 6.67370961e-01 5.67974081e-02]] cellpar = Cell([[9.778997453813524, 1.1904521916103025e-17, -2.8889640655914757e-37], [-4.889498726906762, 8.46886021854586, -2.1764046091920345e-37], [-1.5621630117927802e-36, -3.209708980143777e-36, 16.312486324631546]]) forces = [[ 6.42855732e-31 -5.56729395e-31 -4.87413181e-10] [-2.57142293e-30 5.56729395e-31 4.87413181e-10] [-8.03569665e-32 -1.39182349e-31 8.03542750e-10] [-8.03569665e-32 1.39182349e-31 -8.03542750e-10] [-1.71260690e-09 9.88774056e-10 -3.57243311e-11] [ 1.69057559e-25 -1.97754811e-09 -3.57243311e-11] [ 1.71260690e-09 9.88774056e-10 -3.57243311e-11] [ 1.71260690e-09 -9.88774056e-10 3.57243311e-11] [-1.71260690e-09 -9.88774056e-10 3.57243311e-11] [-1.69057559e-25 1.97754811e-09 3.57243311e-11] [ 2.86097247e-10 -1.65178323e-10 3.18382011e-10] [-2.65819195e-27 3.30356645e-10 3.18382011e-10] [-2.86097247e-10 -1.65178323e-10 3.18382011e-10] [-2.86097247e-10 1.65178323e-10 -3.18382011e-10] [ 2.86097247e-10 1.65178323e-10 -3.18382011e-10] [ 2.65819195e-27 -3.30356645e-10 -3.18382011e-10] [ 5.88350859e-10 -3.39684527e-10 -3.33192098e-10] [-5.34955510e-26 6.79369053e-10 -3.33192098e-10] [-5.88350859e-10 -3.39684527e-10 -3.33192098e-10] [-5.88350859e-10 3.39684527e-10 3.33192098e-10] [ 5.88350859e-10 3.39684527e-10 3.33192098e-10] [ 5.34955510e-26 -6.79369053e-10 3.33192098e-10] [ 2.14759732e-09 2.58318273e-10 -6.60085096e-10] [-1.29750885e-09 1.73071470e-09 -6.60085096e-10] [-8.50088473e-10 -1.98903297e-09 -6.60085096e-10] [-8.50088473e-10 1.98903297e-09 6.60085096e-10] [ 2.14759732e-09 -2.58318273e-10 6.60085096e-10] [-1.29750885e-09 -1.73071470e-09 6.60085096e-10] [-2.14759732e-09 -2.58318273e-10 6.60085096e-10] [ 1.29750885e-09 -1.73071470e-09 6.60085096e-10] [ 8.50088473e-10 1.98903297e-09 6.60085096e-10] [ 8.50088473e-10 -1.98903297e-09 -6.60085096e-10] [-2.14759732e-09 2.58318273e-10 -6.60085096e-10] [ 1.29750885e-09 1.73071470e-09 -6.60085096e-10] [-2.39927811e-09 4.44731156e-10 -3.51946904e-10] [ 8.14490577e-10 -2.30020137e-09 -3.51946904e-10] [ 1.58478754e-09 1.85547022e-09 -3.51946904e-10] [ 1.58478754e-09 -1.85547022e-09 3.51946904e-10] [-2.39927811e-09 -4.44731156e-10 3.51946904e-10] [ 8.14490577e-10 2.30020137e-09 3.51946904e-10] [ 2.39927811e-09 -4.44731156e-10 3.51946904e-10] [-8.14490577e-10 2.30020137e-09 3.51946904e-10] [-1.58478754e-09 -1.85547022e-09 3.51946904e-10] [-1.58478754e-09 1.85547022e-09 -3.51946904e-10] [ 2.39927811e-09 4.44731156e-10 -3.51946904e-10] [-8.14490577e-10 -2.30020137e-09 -3.51946904e-10] [-1.41997135e-09 -4.66379207e-09 4.98824686e-09] [ 4.74894808e-09 1.10216477e-09 4.98824686e-09] [-3.32897673e-09 3.56162729e-09 4.98824686e-09] [-3.32897673e-09 -3.56162729e-09 -4.98824686e-09] [-1.41997135e-09 4.66379207e-09 -4.98824686e-09] [ 4.74894808e-09 -1.10216477e-09 -4.98824686e-09] [ 1.41997135e-09 4.66379207e-09 -4.98824686e-09] [-4.74894808e-09 -1.10216477e-09 -4.98824686e-09] [ 3.32897673e-09 -3.56162729e-09 -4.98824686e-09] [ 3.32897673e-09 3.56162729e-09 4.98824686e-09] [ 1.41997135e-09 -4.66379207e-09 4.98824686e-09] [-4.74894808e-09 1.10216477e-09 4.98824686e-09]] stress = [ 1.21052920e-11 1.21052920e-11 -3.00146544e-11 -3.74459197e-47 -1.30796605e-47 -3.72781593e-27] energy per atom = -4.498964316219094 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0