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 15:36:55 -260.322039 0.4776 BFGS: 1 15:36:56 -260.377698 0.4012 BFGS: 2 15:36:56 -260.438902 0.4152 BFGS: 3 15:36:56 -260.448708 0.4123 BFGS: 4 15:36:56 -260.491392 0.3903 BFGS: 5 15:36:56 -260.523350 0.3663 BFGS: 6 15:36:56 -260.551817 0.3426 BFGS: 7 15:36:56 -260.579396 0.3200 BFGS: 8 15:36:56 -260.606647 0.2983 BFGS: 9 15:36:56 -260.633374 0.2774 BFGS: 10 15:36:56 -260.659202 0.2569 BFGS: 11 15:36:56 -260.683801 0.2367 BFGS: 12 15:36:56 -260.706962 0.2165 BFGS: 13 15:36:57 -260.728574 0.1962 BFGS: 14 15:36:57 -260.748583 0.1758 BFGS: 15 15:36:57 -260.766940 0.1556 BFGS: 16 15:36:57 -260.783559 0.1527 BFGS: 17 15:36:57 -260.798300 0.1443 BFGS: 18 15:36:57 -260.810962 0.1266 BFGS: 19 15:36:57 -260.821319 0.1438 BFGS: 20 15:36:58 -260.828142 0.1559 BFGS: 21 15:36:58 -260.833276 0.1558 BFGS: 22 15:36:58 -260.839339 0.1468 BFGS: 23 15:36:58 -260.843488 0.1380 BFGS: 24 15:36:58 -260.848271 0.1327 BFGS: 25 15:36:59 -260.853975 0.1362 BFGS: 26 15:36:59 -260.859465 0.1508 BFGS: 27 15:36:59 -260.863095 0.1672 BFGS: 28 15:36:59 -260.865669 0.1777 BFGS: 29 15:36:59 -260.868463 0.1818 BFGS: 30 15:37:00 -260.871980 0.1770 BFGS: 31 15:37:00 -260.875956 0.1622 BFGS: 32 15:37:00 -260.880304 0.1414 BFGS: 33 15:37:00 -260.885010 0.1216 BFGS: 34 15:37:00 -260.890189 0.1045 BFGS: 35 15:37:01 -260.895632 0.0904 BFGS: 36 15:37:01 -260.901027 0.0789 BFGS: 37 15:37:01 -260.906037 0.0801 BFGS: 38 15:37:01 -260.910355 0.0870 BFGS: 39 15:37:01 -260.913804 0.1087 BFGS: 40 15:37:02 -260.916471 0.1225 BFGS: 41 15:37:02 -260.918865 0.1238 BFGS: 42 15:37:02 -260.921924 0.1092 BFGS: 43 15:37:02 -260.926017 0.0778 BFGS: 44 15:37:02 -260.930492 0.0494 BFGS: 45 15:37:03 -260.934052 0.0638 BFGS: 46 15:37:03 -260.935566 0.0583 BFGS: 47 15:37:03 -260.936958 0.0383 BFGS: 48 15:37:03 -260.937823 0.0416 BFGS: 49 15:37:03 -260.938681 0.0335 BFGS: 50 15:37:03 -260.939218 0.0228 BFGS: 51 15:37:04 -260.939486 0.0209 BFGS: 52 15:37:04 -260.939618 0.0192 BFGS: 53 15:37:04 -260.939727 0.0161 BFGS: 54 15:37:04 -260.939821 0.0145 BFGS: 55 15:37:04 -260.939883 0.0089 BFGS: 56 15:37:04 -260.939912 0.0053 BFGS: 57 15:37:05 -260.939923 0.0040 BFGS: 58 15:37:05 -260.939927 0.0018 BFGS: 59 15:37:05 -260.939929 0.0009 BFGS: 60 15:37:05 -260.939930 0.0005 BFGS: 61 15:37:05 -260.939930 0.0003 BFGS: 62 15:37:05 -260.939930 0.0001 BFGS: 63 15:37:05 -260.939930 0.0000 BFGS: 64 15:37:05 -260.939930 0.0000 BFGS: 65 15:37:05 -260.939930 0.0000 BFGS: 66 15:37:05 -260.939930 0.0000 BFGS: 67 15:37:05 -260.939930 0.0000 BFGS: 68 15:37:05 -260.939930 0.0000 BFGS: 69 15:37:05 -260.939930 0.0000 BFGS: 70 15:37:05 -260.939930 0.0000 BFGS: 71 15:37:05 -260.939930 0.0000 BFGS: 72 15:37:05 -260.939930 0.0000 BFGS: 73 15:37:05 -260.939930 0.0000 BFGS: 74 15:37:06 -260.939930 0.0000 BFGS: 75 15:37:06 -260.939930 0.0000 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