element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 15:25:27 -53.563168 1.454763 BFGS: 1 15:25:27 -53.668074 1.390295 BFGS: 2 15:25:27 -53.875392 1.250922 BFGS: 3 15:25:27 -54.044891 1.196211 BFGS: 4 15:25:27 -54.191420 1.138763 BFGS: 5 15:25:27 -54.323160 1.073978 BFGS: 6 15:25:27 -54.444444 1.002563 BFGS: 7 15:25:27 -54.557386 0.924828 BFGS: 8 15:25:27 -54.661977 0.841575 BFGS: 9 15:25:27 -54.758433 0.752951 BFGS: 10 15:25:27 -54.846590 0.710575 BFGS: 11 15:25:27 -54.925907 0.672815 BFGS: 12 15:25:27 -54.995570 0.613305 BFGS: 13 15:25:27 -55.054522 0.531776 BFGS: 14 15:25:27 -55.101443 0.426527 BFGS: 15 15:25:27 -55.134625 0.293281 BFGS: 16 15:25:27 -55.151472 0.126896 BFGS: 17 15:25:27 -55.154656 0.100740 BFGS: 18 15:25:27 -55.159198 0.066798 BFGS: 19 15:25:27 -55.159792 0.056188 BFGS: 20 15:25:27 -55.160400 0.037128 BFGS: 21 15:25:27 -55.160770 0.035861 BFGS: 22 15:25:27 -55.160954 0.027543 BFGS: 23 15:25:27 -55.161025 0.021297 BFGS: 24 15:25:27 -55.161089 0.021006 BFGS: 25 15:25:27 -55.161155 0.020174 BFGS: 26 15:25:27 -55.161206 0.016799 BFGS: 27 15:25:27 -55.161242 0.016122 BFGS: 28 15:25:27 -55.161280 0.017750 BFGS: 29 15:25:27 -55.161336 0.018053 BFGS: 30 15:25:27 -55.161419 0.020731 BFGS: 31 15:25:27 -55.161518 0.024872 BFGS: 32 15:25:27 -55.161598 0.019881 BFGS: 33 15:25:27 -55.161638 0.009293 BFGS: 34 15:25:27 -55.161651 0.003933 BFGS: 35 15:25:27 -55.161655 0.003491 BFGS: 36 15:25:27 -55.161658 0.002116 BFGS: 37 15:25:27 -55.161659 0.001940 BFGS: 38 15:25:27 -55.161659 0.001560 BFGS: 39 15:25:27 -55.161660 0.001226 BFGS: 40 15:25:27 -55.161660 0.001028 BFGS: 41 15:25:27 -55.161660 0.001044 BFGS: 42 15:25:27 -55.161660 0.001048 BFGS: 43 15:25:27 -55.161660 0.001305 BFGS: 44 15:25:27 -55.161661 0.001370 BFGS: 45 15:25:27 -55.161661 0.000841 BFGS: 46 15:25:27 -55.161661 0.000261 BFGS: 47 15:25:27 -55.161661 0.000051 BFGS: 48 15:25:27 -55.161661 0.000029 BFGS: 49 15:25:27 -55.161661 0.000018 BFGS: 50 15:25:27 -55.161661 0.000018 BFGS: 51 15:25:27 -55.161661 0.000017 BFGS: 52 15:25:27 -55.161661 0.000016 BFGS: 53 15:25:27 -55.161661 0.000021 BFGS: 54 15:25:27 -55.161661 0.000027 BFGS: 55 15:25:27 -55.161661 0.000025 BFGS: 56 15:25:27 -55.161661 0.000013 BFGS: 57 15:25:27 -55.161661 0.000002 BFGS: 58 15:25:27 -55.161661 0.000000 BFGS: 59 15:25:27 -55.161661 0.000000 BFGS: 60 15:25:27 -55.161661 0.000000 BFGS: 61 15:25:27 -55.161661 0.000000 BFGS: 62 15:25:27 -55.161661 0.000000 BFGS: 63 15:25:27 -55.161661 0.000000 BFGS: 64 15:25:27 -55.161661 0.000000 Minimization converged after 64 steps. Maximum force component: 6.147063115469196e-09 eV/Angstrom Maximum stress component: 7.191524204219499e-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'] basis = [[9.44555835e-01 4.17973094e-33 8.72924475e-01] [5.54441646e-02 6.26959641e-34 1.27075525e-01] [4.44555835e-01 5.00000000e-01 8.72924475e-01] [5.55444165e-01 5.00000000e-01 1.27075525e-01] [4.41495505e-01 8.35946188e-34 6.53983888e-01] [5.58504495e-01 0.00000000e+00 3.46016112e-01] [9.41495505e-01 5.00000000e-01 6.53983888e-01] [5.85044953e-02 5.00000000e-01 3.46016112e-01] [7.86079956e-01 0.00000000e+00 5.83353210e-02] [2.13920044e-01 2.50783856e-33 9.41664679e-01] [2.86079956e-01 5.00000000e-01 5.83353210e-02] [7.13920044e-01 5.00000000e-01 9.41664679e-01] [2.75179736e-01 8.35946188e-34 5.80742150e-01] [7.24820264e-01 0.00000000e+00 4.19257850e-01] [7.75179736e-01 5.00000000e-01 5.80742150e-01] [2.24820264e-01 5.00000000e-01 4.19257850e-01]] cellpar = Cell([[13.267203482022046, 1.2544014219997362e-18, 0.01328424313603521], [3.507084855751875e-19, 3.6862276023670137, -7.202378579043622e-18], [0.7295643479656931, -1.1682738850415412e-17, 6.035193976758987]]) forces = [[ 6.14706312e-09 -1.03202547e-26 5.60401065e-09] [-6.14706312e-09 1.03202547e-26 -5.60401065e-09] [ 6.14706312e-09 -1.03202547e-26 5.60401065e-09] [-6.14706312e-09 1.03202547e-26 -5.60401065e-09] [-4.71727301e-10 7.18174132e-27 -3.71117228e-09] [ 4.71727301e-10 -7.18174132e-27 3.71117228e-09] [-4.71727301e-10 7.18174132e-27 -3.71117228e-09] [ 4.71727301e-10 -7.18174132e-27 3.71117228e-09] [-2.81026100e-09 7.15225510e-27 -3.81190992e-09] [ 2.81026100e-09 -7.15225510e-27 3.81190992e-09] [-2.81026100e-09 7.15225510e-27 -3.81190992e-09] [ 2.81026100e-09 -7.15225510e-27 3.81190992e-09] [-4.44340401e-10 5.58484226e-27 -2.88981351e-09] [ 4.44340401e-10 -5.58484226e-27 2.88981351e-09] [-4.44340401e-10 5.58484226e-27 -2.88981351e-09] [ 4.44340401e-10 -5.58484226e-27 2.88981351e-09]] stress = [-1.50813792e-11 -3.64615848e-11 -7.19152420e-11 -3.14882533e-30 3.42360389e-11 1.12353312e-30] energy per atom = -3.447603826865348 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0