element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 16:09:05 -117.920371 4.2499 BFGS: 1 16:09:05 -119.080417 3.5642 BFGS: 2 16:09:05 -119.926581 2.9283 BFGS: 3 16:09:05 -120.569897 2.3972 BFGS: 4 16:09:05 -121.100912 1.9798 BFGS: 5 16:09:05 -121.569042 1.6501 BFGS: 6 16:09:05 -121.988070 1.3750 BFGS: 7 16:09:05 -122.355526 1.1747 BFGS: 8 16:09:05 -122.672020 1.1279 BFGS: 9 16:09:05 -122.944827 1.0238 BFGS: 10 16:09:05 -123.179013 0.8604 BFGS: 11 16:09:05 -123.371900 0.6126 BFGS: 12 16:09:05 -123.511225 0.3351 BFGS: 13 16:09:05 -123.576941 0.1999 BFGS: 14 16:09:05 -123.585560 0.2083 BFGS: 15 16:09:05 -123.590696 0.1621 BFGS: 16 16:09:05 -123.591558 0.1649 BFGS: 17 16:09:05 -123.604440 0.2699 BFGS: 18 16:09:05 -123.618028 0.3941 BFGS: 19 16:09:05 -123.631122 0.5214 BFGS: 20 16:09:05 -123.642521 0.6341 BFGS: 21 16:09:05 -123.651398 0.7240 BFGS: 22 16:09:05 -123.657591 0.7856 BFGS: 23 16:09:05 -123.661757 0.8176 BFGS: 24 16:09:05 -123.663861 0.8221 BFGS: 25 16:09:05 -123.666343 0.8218 BFGS: 26 16:09:05 -123.667264 0.8079 BFGS: 27 16:09:05 -123.670351 0.7868 BFGS: 28 16:09:05 -123.674631 0.7423 BFGS: 29 16:09:05 -123.686672 0.7409 BFGS: 30 16:09:05 -123.720937 0.7493 BFGS: 31 16:09:05 -123.758622 0.7726 BFGS: 32 16:09:05 -123.804065 0.7674 BFGS: 33 16:09:05 -123.853468 0.7416 BFGS: 34 16:09:05 -123.908466 0.6894 BFGS: 35 16:09:05 -123.960057 0.6277 BFGS: 36 16:09:05 -124.019103 0.5196 BFGS: 37 16:09:05 -124.053933 0.4587 BFGS: 38 16:09:05 -124.109303 0.2897 BFGS: 39 16:09:05 -124.125723 0.1704 BFGS: 40 16:09:05 -124.135653 0.0832 BFGS: 41 16:09:05 -124.137929 0.0592 BFGS: 42 16:09:05 -124.138899 0.0185 BFGS: 43 16:09:05 -124.138942 0.0161 BFGS: 44 16:09:05 -124.138969 0.0130 BFGS: 45 16:09:05 -124.139004 0.0128 BFGS: 46 16:09:05 -124.139034 0.0077 BFGS: 47 16:09:05 -124.139043 0.0021 BFGS: 48 16:09:05 -124.139044 0.0004 BFGS: 49 16:09:05 -124.139044 0.0002 BFGS: 50 16:09:05 -124.139044 0.0001 BFGS: 51 16:09:05 -124.139044 0.0000 BFGS: 52 16:09:05 -124.139044 0.0000 BFGS: 53 16:09:05 -124.139044 0.0000 BFGS: 54 16:09:05 -124.139044 0.0000 BFGS: 55 16:09:05 -124.139044 0.0000 Minimization converged after 55 steps. Maximum force component: 8.171559181628191e-10 eV/Angstrom Maximum stress component: 4.284085674031221e-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'] basis = [[1.88868368e-32 4.75953331e-32 1.95531861e-01] [6.66666667e-01 3.33333333e-01 5.28865194e-01] [3.33333333e-01 6.66666667e-01 8.62198528e-01] [1.00000000e+00 1.00000000e+00 8.04468139e-01] [6.66666667e-01 3.33333333e-01 1.37801472e-01] [3.33333333e-01 6.66666667e-01 4.71134806e-01] [7.31843954e-01 7.68156046e-01 2.68156046e-01] [2.31843954e-01 9.63687907e-01 2.68156046e-01] [3.63120928e-02 2.68156046e-01 2.68156046e-01] [3.98510620e-01 1.01489380e-01 6.01489380e-01] [8.98510620e-01 2.97021241e-01 6.01489380e-01] [7.02978759e-01 6.01489380e-01 6.01489380e-01] [6.51772869e-02 4.34822713e-01 9.34822713e-01] [5.65177287e-01 6.30354574e-01 9.34822713e-01] [3.69645426e-01 9.34822713e-01 9.34822713e-01] [2.68156046e-01 2.31843954e-01 7.31843954e-01] [7.68156046e-01 3.63120928e-02 7.31843954e-01] [9.63687907e-01 7.31843954e-01 7.31843954e-01] [9.34822713e-01 5.65177287e-01 6.51772870e-02] [4.34822713e-01 3.69645426e-01 6.51772870e-02] [6.30354574e-01 6.51772869e-02 6.51772870e-02] [6.01489380e-01 8.98510620e-01 3.98510620e-01] [1.01489380e-01 7.02978759e-01 3.98510620e-01] [2.97021241e-01 3.98510620e-01 3.98510620e-01]] cellpar = Cell([[9.569195688188742, -3.884963902774703e-12, 5.81012720510735e-17], [-4.784597844091005, 8.287166559757893, 2.2778220718953923e-17], [3.402234610454645e-17, 4.815948992815757e-15, 5.859911671009591]]) forces = [[ 4.74342168e-27 6.71577792e-25 8.17155918e-10] [ 4.74331684e-27 6.71577610e-25 8.17155918e-10] [ 4.74352653e-27 6.71577610e-25 8.17155918e-10] [-4.74415559e-27 -6.71576884e-25 -8.17155918e-10] [-4.74389348e-27 -6.71577338e-25 -8.17155918e-10] [-4.74436528e-27 -6.71576884e-25 -8.17155918e-10] [-4.68608983e-10 3.31494038e-10 5.08578438e-10] [-5.27777667e-11 -5.71574302e-10 5.08578438e-10] [ 5.21386749e-10 2.40080264e-10 5.08578438e-10] [-4.68608983e-10 3.31494038e-10 5.08578438e-10] [-5.27777667e-11 -5.71574302e-10 5.08578438e-10] [ 5.21386749e-10 2.40080264e-10 5.08578438e-10] [-4.68608983e-10 3.31494038e-10 5.08578438e-10] [-5.27777667e-11 -5.71574302e-10 5.08578438e-10] [ 5.21386749e-10 2.40080264e-10 5.08578438e-10] [ 4.68608983e-10 -3.31494038e-10 -5.08578438e-10] [ 5.27777667e-11 5.71574302e-10 -5.08578438e-10] [-5.21386749e-10 -2.40080264e-10 -5.08578438e-10] [ 4.68608983e-10 -3.31494038e-10 -5.08578438e-10] [ 5.27777667e-11 5.71574302e-10 -5.08578438e-10] [-5.21386749e-10 -2.40080264e-10 -5.08578438e-10] [ 4.68608983e-10 -3.31494038e-10 -5.08578438e-10] [ 5.27777667e-11 5.71574302e-10 -5.08578438e-10] [-5.21386749e-10 -2.40080264e-10 -5.08578438e-10]] stress = [ 1.73932926e-11 1.73932926e-11 -4.28408567e-11 -3.66157418e-26 -7.66594667e-27 1.85886954e-27] energy per atom = -5.17246015867092 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR8_148_cf, while relaxed is A_cI16_206_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.