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: SW_LeeHwang_2012LDA_Si__MO_517338295712_001 ==== 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 16:30:44 -164.627366 0.259596 BFGS: 1 16:30:44 -164.648515 0.259399 BFGS: 2 16:30:44 -164.707969 0.250847 BFGS: 3 16:30:44 -164.720266 0.243223 BFGS: 4 16:30:44 -164.774314 0.232243 BFGS: 5 16:30:44 -164.804424 0.168177 BFGS: 6 16:30:44 -164.821650 0.158940 BFGS: 7 16:30:44 -164.834250 0.150739 BFGS: 8 16:30:44 -164.843931 0.141939 BFGS: 9 16:30:44 -164.850506 0.133465 BFGS: 10 16:30:44 -164.855107 0.126475 BFGS: 11 16:30:44 -164.860409 0.118214 BFGS: 12 16:30:44 -164.867409 0.106967 BFGS: 13 16:30:44 -164.875213 0.093748 BFGS: 14 16:30:44 -164.882475 0.081279 BFGS: 15 16:30:44 -164.889331 0.101725 BFGS: 16 16:30:44 -164.896691 0.108625 BFGS: 17 16:30:45 -164.903997 0.079886 BFGS: 18 16:30:45 -164.909476 0.076620 BFGS: 19 16:30:45 -164.913159 0.078087 BFGS: 20 16:30:45 -164.916165 0.071390 BFGS: 21 16:30:45 -164.918607 0.049641 BFGS: 22 16:30:45 -164.919903 0.032795 BFGS: 23 16:30:45 -164.920380 0.030089 BFGS: 24 16:30:45 -164.920596 0.025465 BFGS: 25 16:30:45 -164.920730 0.012991 BFGS: 26 16:30:45 -164.920791 0.009980 BFGS: 27 16:30:45 -164.920816 0.008932 BFGS: 28 16:30:45 -164.920831 0.008201 BFGS: 29 16:30:45 -164.920840 0.004444 BFGS: 30 16:30:45 -164.920844 0.003829 BFGS: 31 16:30:45 -164.920846 0.003800 BFGS: 32 16:30:45 -164.920848 0.003786 BFGS: 33 16:30:45 -164.920850 0.003771 BFGS: 34 16:30:45 -164.920853 0.003738 BFGS: 35 16:30:45 -164.920857 0.003663 BFGS: 36 16:30:45 -164.920861 0.003525 BFGS: 37 16:30:45 -164.920865 0.003324 BFGS: 38 16:30:45 -164.920868 0.003113 BFGS: 39 16:30:45 -164.920871 0.002936 BFGS: 40 16:30:45 -164.920874 0.002770 BFGS: 41 16:30:45 -164.920878 0.003037 BFGS: 42 16:30:45 -164.920882 0.002630 BFGS: 43 16:30:45 -164.920886 0.002542 BFGS: 44 16:30:45 -164.920890 0.003355 BFGS: 45 16:30:45 -164.920896 0.005234 BFGS: 46 16:30:45 -164.920905 0.006469 BFGS: 47 16:30:45 -164.920914 0.005808 BFGS: 48 16:30:45 -164.920920 0.003546 BFGS: 49 16:30:45 -164.920922 0.002936 BFGS: 50 16:30:45 -164.920924 0.003257 BFGS: 51 16:30:45 -164.920926 0.002753 BFGS: 52 16:30:45 -164.920927 0.001421 BFGS: 53 16:30:45 -164.920928 0.000432 BFGS: 54 16:30:45 -164.920928 0.000204 BFGS: 55 16:30:45 -164.920928 0.000180 BFGS: 56 16:30:45 -164.920928 0.000154 BFGS: 57 16:30:45 -164.920928 0.000070 BFGS: 58 16:30:45 -164.920928 0.000019 BFGS: 59 16:30:46 -164.920928 0.000013 BFGS: 60 16:30:46 -164.920928 0.000007 BFGS: 61 16:30:46 -164.920928 0.000003 BFGS: 62 16:30:46 -164.920928 0.000002 BFGS: 63 16:30:46 -164.920928 0.000002 BFGS: 64 16:30:46 -164.920928 0.000001 BFGS: 65 16:30:46 -164.920928 0.000001 BFGS: 66 16:30:46 -164.920928 0.000001 BFGS: 67 16:30:46 -164.920928 0.000001 BFGS: 68 16:30:46 -164.920928 0.000000 BFGS: 69 16:30:46 -164.920928 0.000000 BFGS: 70 16:30:46 -164.920928 0.000000 BFGS: 71 16:30:46 -164.920928 0.000000 BFGS: 72 16:30:46 -164.920928 0.000000 BFGS: 73 16:30:46 -164.920928 0.000000 BFGS: 74 16:30:46 -164.920928 0.000000 BFGS: 75 16:30:46 -164.920928 0.000000 BFGS: 76 16:30:46 -164.920928 0.000000 BFGS: 77 16:30:46 -164.920928 0.000000 BFGS: 78 16:30:46 -164.920928 0.000000 BFGS: 79 16:30:46 -164.920928 0.000000 BFGS: 80 16:30:46 -164.920928 0.000000 BFGS: 81 16:30:46 -164.920928 0.000000 BFGS: 82 16:30:46 -164.920928 0.000000 BFGS: 83 16:30:46 -164.920928 0.000000 BFGS: 84 16:30:46 -164.920928 0.000000 BFGS: 85 16:30:46 -164.920928 0.000000 Minimization converged after 85 steps. Maximum force component: 8.640689973422875e-09 eV/Angstrom Maximum stress component: 4.555393269552147e-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 4.27742544e-01] [6.66666663e-01 3.33333337e-01 5.72257456e-01] [3.33333330e-01 6.66666670e-01 5.72118788e-01] [6.66666663e-01 3.33333337e-01 4.27881212e-01] [1.33029810e-01 8.66970190e-01 4.99971757e-01] [1.33029810e-01 2.66059630e-01 4.99971757e-01] [7.33940370e-01 8.66970190e-01 4.99971757e-01] [8.66970183e-01 1.33029817e-01 5.00028243e-01] [2.66059623e-01 1.33029817e-01 5.00028243e-01] [8.66970183e-01 7.33940377e-01 5.00028243e-01] [2.08954278e-01 7.91045722e-01 6.20499826e-01] [2.08954278e-01 4.17908566e-01 6.20499826e-01] [5.82091434e-01 7.91045722e-01 6.20499826e-01] [7.91045715e-01 2.08954285e-01 3.79500174e-01] [4.17908560e-01 2.08954285e-01 3.79500174e-01] [7.91045715e-01 5.82091440e-01 3.79500174e-01] [2.08920967e-01 7.91079033e-01 3.79401269e-01] [2.08920967e-01 4.17841944e-01 3.79401269e-01] [5.82158056e-01 7.91079033e-01 3.79401269e-01] [7.91079026e-01 2.08920974e-01 6.20598731e-01] [4.17841938e-01 2.08920974e-01 6.20598731e-01] [7.91079026e-01 5.82158062e-01 6.20598731e-01] [6.20166625e-01 8.35438369e-05 2.98442495e-01] [9.99916456e-01 6.20083092e-01 2.98442495e-01] [3.79916908e-01 3.79833375e-01 2.98442495e-01] [8.35371703e-05 6.20166632e-01 7.01557505e-01] [6.20083085e-01 9.99916463e-01 7.01557505e-01] [3.79833368e-01 3.79916915e-01 7.01557505e-01] [3.79833368e-01 9.99916463e-01 7.01557505e-01] [8.35371703e-05 3.79916915e-01 7.01557505e-01] [6.20083085e-01 6.20166632e-01 7.01557505e-01] [9.99916456e-01 3.79833375e-01 2.98442495e-01] [3.79916908e-01 8.35438369e-05 2.98442495e-01] [6.20166625e-01 6.20083092e-01 2.98442495e-01] [7.55021051e-01 7.54509846e-01 1.76706380e-01] [2.45490154e-01 5.11215280e-04 1.76706380e-01] [9.99488785e-01 2.44978949e-01 1.76706380e-01] [7.54509839e-01 7.55021058e-01 8.23293620e-01] [5.11208613e-04 2.45490161e-01 8.23293620e-01] [2.44978942e-01 9.99488791e-01 8.23293620e-01] [2.44978942e-01 2.45490161e-01 8.23293620e-01] [7.54509839e-01 9.99488791e-01 8.23293620e-01] [5.11208613e-04 7.55021058e-01 8.23293620e-01] [2.45490154e-01 2.44978949e-01 1.76706380e-01] [9.99488785e-01 7.54509846e-01 1.76706380e-01] [7.55021051e-01 5.11215280e-04 1.76706380e-01] [5.80216082e-01 9.13113465e-01 5.88933259e-02] [8.68865348e-02 6.67102627e-01 5.88933259e-02] [3.32897373e-01 4.19783918e-01 5.88933259e-02] [9.13113458e-01 5.80216089e-01 9.41106674e-01] [6.67102620e-01 8.68865415e-02 9.41106674e-01] [4.19783911e-01 3.32897380e-01 9.41106674e-01] [4.19783911e-01 8.68865415e-02 9.41106674e-01] [9.13113458e-01 3.32897380e-01 9.41106674e-01] [6.67102620e-01 5.80216089e-01 9.41106674e-01] [8.68865348e-02 4.19783918e-01 5.88933259e-02] [3.32897373e-01 9.13113465e-01 5.88933259e-02] [5.80216082e-01 6.67102627e-01 5.88933259e-02]] cellpar = Cell([[9.938547885858576, 2.3196593375053095e-18, 1.443960156090358e-37], [-4.969273942929288, 8.607034945881649, 2.865785681889948e-38], [2.7979390861190085e-37, -1.4011477962599369e-36, 15.977352306639938]]) forces = [[ 8.16680404e-32 -7.57733755e-46 8.64068997e-09] [-1.51314960e-46 7.57752817e-46 -8.64068997e-09] [ 1.07525942e-46 -5.38466821e-46 6.14016174e-09] [-1.07525942e-46 5.38466821e-46 -6.14016174e-09] [ 4.73918526e-11 -2.73616989e-11 1.44793072e-10] [ 3.09297130e-27 5.47233977e-11 1.44793072e-10] [-4.73918526e-11 -2.73616989e-11 1.44793072e-10] [-4.73918526e-11 2.73616989e-11 -1.44793072e-10] [ 4.73918526e-11 2.73616989e-11 -1.44793072e-10] [-3.09297130e-27 -5.47233977e-11 -1.44793072e-10] [ 4.96857985e-09 -2.86861092e-09 2.43741035e-10] [ 7.72408056e-26 5.73722183e-09 2.43741035e-10] [-4.96857985e-09 -2.86861092e-09 2.43741035e-10] [-4.96857985e-09 2.86861092e-09 -2.43741035e-10] [ 4.96857985e-09 2.86861092e-09 -2.43741035e-10] [ 3.36349501e-25 -5.73722183e-09 -2.43741035e-10] [-2.73841655e-09 1.58102553e-09 -1.87351221e-09] [ 3.00044703e-26 -3.16205106e-09 -1.87351221e-09] [ 2.73841655e-09 1.58102553e-09 -1.87351221e-09] [ 2.73841655e-09 -1.58102553e-09 1.87351221e-09] [-2.73841655e-09 -1.58102553e-09 1.87351221e-09] [ 5.90380989e-25 3.16205106e-09 1.87351221e-09] [-4.34490742e-09 4.18065130e-09 2.58620526e-09] [-1.44809652e-09 -5.85312585e-09 2.58620526e-09] [ 5.79300394e-09 1.67247455e-09 2.58620526e-09] [ 5.79300394e-09 -1.67247455e-09 -2.58620526e-09] [-4.34490742e-09 -4.18065130e-09 -2.58620526e-09] [-1.44809652e-09 5.85312585e-09 -2.58620526e-09] [ 4.34490742e-09 -4.18065130e-09 -2.58620526e-09] [ 1.44809652e-09 5.85312585e-09 -2.58620526e-09] [-5.79300394e-09 -1.67247455e-09 -2.58620526e-09] [-5.79300394e-09 1.67247455e-09 2.58620526e-09] [ 4.34490742e-09 4.18065130e-09 2.58620526e-09] [ 1.44809652e-09 -5.85312585e-09 2.58620526e-09] [ 6.16210234e-10 4.55726565e-09 -5.18572595e-10] [-4.25481294e-09 -1.74497911e-09 -5.18572595e-10] [ 3.63860271e-09 -2.81228654e-09 -5.18572595e-10] [ 3.63860271e-09 2.81228654e-09 5.18572595e-10] [ 6.16210234e-10 -4.55726565e-09 5.18572595e-10] [-4.25481294e-09 1.74497911e-09 5.18572595e-10] [-6.16210234e-10 -4.55726565e-09 5.18572595e-10] [ 4.25481294e-09 1.74497911e-09 5.18572595e-10] [-3.63860271e-09 2.81228654e-09 5.18572595e-10] [-3.63860271e-09 -2.81228654e-09 -5.18572595e-10] [-6.16210234e-10 4.55726565e-09 -5.18572595e-10] [ 4.25481294e-09 -1.74497911e-09 -5.18572595e-10] [-8.79067324e-11 -2.48173280e-09 -2.38512755e-09] [ 2.19319702e-09 1.16473694e-09 -2.38512755e-09] [-2.10529028e-09 1.31699586e-09 -2.38512755e-09] [-2.10529028e-09 -1.31699586e-09 2.38512755e-09] [-8.79067324e-11 2.48173280e-09 2.38512755e-09] [ 2.19319702e-09 -1.16473694e-09 2.38512755e-09] [ 8.79067324e-11 2.48173280e-09 2.38512755e-09] [-2.19319702e-09 -1.16473694e-09 2.38512755e-09] [ 2.10529028e-09 -1.31699586e-09 2.38512755e-09] [ 2.10529028e-09 1.31699586e-09 -2.38512755e-09] [ 8.79067324e-11 -2.48173280e-09 -2.38512755e-09] [-2.19319702e-09 1.16473694e-09 -2.38512755e-09]] stress = [ 2.01869559e-11 2.01869559e-11 -4.55539327e-11 3.80883487e-47 1.27043609e-47 -1.35441861e-28] energy per atom = -2.8434642747053527 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0