element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 14:23:41 -182.226644 0.315587 BFGS: 1 14:23:41 -182.231919 0.311983 BFGS: 2 14:23:42 -182.265059 0.270946 BFGS: 3 14:23:42 -182.277667 0.245349 BFGS: 4 14:23:42 -182.298966 0.202613 BFGS: 5 14:23:42 -182.319812 0.173750 BFGS: 6 14:23:42 -182.338565 0.149271 BFGS: 7 14:23:43 -182.352735 0.125383 BFGS: 8 14:23:43 -182.360066 0.149893 BFGS: 9 14:23:43 -182.366477 0.142273 BFGS: 10 14:23:43 -182.374658 0.091647 BFGS: 11 14:23:43 -182.379766 0.084832 BFGS: 12 14:23:43 -182.382619 0.068790 BFGS: 13 14:23:43 -182.384001 0.042033 BFGS: 14 14:23:43 -182.384779 0.033461 BFGS: 15 14:23:43 -182.385165 0.034872 BFGS: 16 14:23:43 -182.385349 0.034998 BFGS: 17 14:23:43 -182.385455 0.034401 BFGS: 18 14:23:43 -182.385539 0.033609 BFGS: 19 14:23:43 -182.385619 0.032912 BFGS: 20 14:23:43 -182.385719 0.032190 BFGS: 21 14:23:43 -182.385888 0.030941 BFGS: 22 14:23:43 -182.386195 0.031164 BFGS: 23 14:23:43 -182.386687 0.037395 BFGS: 24 14:23:43 -182.387293 0.034235 BFGS: 25 14:23:44 -182.387814 0.024505 BFGS: 26 14:23:44 -182.388174 0.024873 BFGS: 27 14:23:44 -182.388414 0.017763 BFGS: 28 14:23:44 -182.388565 0.012784 BFGS: 29 14:23:44 -182.388639 0.007699 BFGS: 30 14:23:44 -182.388665 0.005469 BFGS: 31 14:23:44 -182.388672 0.002750 BFGS: 32 14:23:44 -182.388673 0.000840 BFGS: 33 14:23:44 -182.388674 0.000311 BFGS: 34 14:23:45 -182.388674 0.000138 BFGS: 35 14:23:45 -182.388674 0.000048 BFGS: 36 14:23:45 -182.388674 0.000007 BFGS: 37 14:23:45 -182.388674 0.000001 BFGS: 38 14:23:45 -182.388674 0.000000 BFGS: 39 14:23:45 -182.388674 0.000000 BFGS: 40 14:23:45 -182.388674 0.000000 Minimization converged after 40 steps. Maximum force component: 5.492264196901176e-09 eV/Angstrom Maximum stress component: 1.2491577570952933e-10 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'] basis = [[3.33333330e-01 6.66666670e-01 6.12155919e-01] [6.66666663e-01 3.33333337e-01 6.12155919e-01] [6.66666663e-01 3.33333337e-01 3.87844081e-01] [3.33333330e-01 6.66666670e-01 3.87844081e-01] [7.57434326e-01 3.33333361e-09 3.89913422e-36] [9.99999997e-01 7.57434333e-01 0.00000000e+00] [2.42565667e-01 2.42565674e-01 2.21923346e-36] [2.42565667e-01 3.33333361e-09 1.51363223e-36] [9.99999997e-01 2.42565674e-01 0.00000000e+00] [7.57434326e-01 7.57434333e-01 3.18080468e-36] [8.67240301e-01 7.34480611e-01 5.00000000e-01] [2.65519389e-01 1.32759699e-01 5.00000000e-01] [8.67240301e-01 1.32759699e-01 5.00000000e-01] [1.32759693e-01 2.65519396e-01 5.00000000e-01] [7.34480604e-01 8.67240307e-01 5.00000000e-01] [1.32759693e-01 8.67240307e-01 5.00000000e-01] [3.80846929e-01 3.33333361e-09 8.13651258e-01] [9.99999997e-01 3.80846936e-01 8.13651258e-01] [6.19153064e-01 6.19153071e-01 8.13651258e-01] [6.19153064e-01 3.33333361e-09 8.13651258e-01] [9.99999997e-01 6.19153071e-01 8.13651258e-01] [3.80846929e-01 3.80846936e-01 8.13651258e-01] [9.99999997e-01 3.80846936e-01 1.86348742e-01] [3.80846929e-01 3.33333361e-09 1.86348742e-01] [6.19153064e-01 6.19153071e-01 1.86348742e-01] [9.99999997e-01 6.19153071e-01 1.86348742e-01] [6.19153064e-01 3.33333361e-09 1.86348742e-01] [3.80846929e-01 3.80846936e-01 1.86348742e-01] [7.91109982e-01 5.82219974e-01 6.87751567e-01] [4.17780026e-01 2.08890018e-01 6.87751567e-01] [7.91109982e-01 2.08890018e-01 6.87751567e-01] [2.08890011e-01 4.17780032e-01 6.87751567e-01] [5.82219968e-01 7.91109989e-01 6.87751567e-01] [2.08890011e-01 7.91109989e-01 6.87751567e-01] [5.82219968e-01 7.91109989e-01 3.12248433e-01] [2.08890011e-01 4.17780032e-01 3.12248433e-01] [2.08890011e-01 7.91109989e-01 3.12248433e-01] [4.17780026e-01 2.08890018e-01 3.12248433e-01] [7.91109982e-01 5.82219974e-01 3.12248433e-01] [7.91109982e-01 2.08890018e-01 3.12248433e-01]] cellpar = Cell([[10.099572063711552, 5.712805867174602e-18, -1.2576646157775354e-38], [-5.049786031855776, 8.746485974525845, -1.661771350643598e-37], [-8.032301439870818e-38, -3.358162858960504e-36, 10.353085651457505]]) forces = [[ 6.63929797e-31 -4.31235053e-31 1.94914222e-09] [-1.24486837e-30 4.31235053e-31 1.94914222e-09] [ 8.29912246e-32 4.31235053e-31 -1.94914222e-09] [ 1.32785959e-30 -5.74980070e-31 -1.94914222e-09] [-1.56571470e-09 -8.85356382e-28 -8.50744221e-32] [ 7.82857348e-10 -1.35594870e-09 -8.50744221e-32] [ 7.82857348e-10 1.35594870e-09 -1.70148844e-31] [ 1.56571470e-09 8.85931362e-28 8.50744221e-32] [-7.82857348e-10 1.35594870e-09 -2.57620799e-47] [-7.82857348e-10 -1.35594870e-09 2.12686055e-31] [ 5.08367365e-26 1.84060977e-09 -8.50744221e-32] [-1.59401482e-09 -9.20304886e-10 1.06343028e-31] [ 1.59401482e-09 -9.20304886e-10 -8.50744221e-32] [-5.08367365e-26 -1.84060977e-09 3.62936165e-47] [ 1.59401482e-09 9.20304886e-10 3.45614840e-32] [-1.59401482e-09 9.20304886e-10 2.25978934e-31] [-5.49226420e-09 -3.10713916e-27 -2.24321842e-09] [ 2.74613210e-09 -4.75644032e-09 -2.24321842e-09] [ 2.74613210e-09 4.75644032e-09 -2.24321842e-09] [ 5.49226420e-09 3.10667199e-27 -2.24321842e-09] [-2.74613210e-09 4.75644032e-09 -2.24321842e-09] [-2.74613210e-09 -4.75644032e-09 -2.24321842e-09] [ 2.74613210e-09 -4.75644032e-09 2.24321842e-09] [-5.49226420e-09 -3.10665402e-27 2.24321842e-09] [ 2.74613210e-09 4.75644032e-09 2.24321842e-09] [-2.74613210e-09 4.75644032e-09 2.24321842e-09] [ 5.49226420e-09 3.10713916e-27 2.24321842e-09] [-2.74613210e-09 -4.75644032e-09 2.24321842e-09] [-1.11695918e-25 1.23904625e-09 6.25461949e-10] [-1.07304553e-09 -6.19523126e-10 6.25461949e-10] [ 1.07304553e-09 -6.19523126e-10 6.25461949e-10] [-1.22235568e-25 -1.23904625e-09 6.25461949e-10] [ 1.07304553e-09 6.19523126e-10 6.25461949e-10] [-1.07304553e-09 6.19523126e-10 6.25461949e-10] [ 1.07304553e-09 6.19523126e-10 -6.25461949e-10] [ 1.11695918e-25 -1.23904625e-09 -6.25461949e-10] [-1.07304553e-09 6.19523126e-10 -6.25461949e-10] [-1.07304553e-09 -6.19523126e-10 -6.25461949e-10] [ 1.22235568e-25 1.23904625e-09 -6.25461949e-10] [ 1.07304553e-09 -6.19523126e-10 -6.25461949e-10]] stress = [ 1.01685417e-10 1.01685417e-10 1.24915776e-10 -1.06626132e-33 6.67998284e-34 -1.84813618e-26] energy per atom = -4.559716841922765 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0