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_StillingerWeber_1985_Si__MO_405512056662_006 ==== 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 15:35:26 -241.080738 0.2432 BFGS: 1 15:35:26 -241.094295 0.1474 BFGS: 2 15:35:26 -241.109068 0.1503 BFGS: 3 15:35:26 -241.111882 0.1469 BFGS: 4 15:35:26 -241.123835 0.1213 BFGS: 5 15:35:26 -241.129282 0.1047 BFGS: 6 15:35:26 -241.135009 0.0857 BFGS: 7 15:35:27 -241.138437 0.0761 BFGS: 8 15:35:27 -241.140862 0.0717 BFGS: 9 15:35:27 -241.142335 0.0701 BFGS: 10 15:35:27 -241.143818 0.0674 BFGS: 11 15:35:27 -241.145591 0.0615 BFGS: 12 15:35:27 -241.147655 0.0515 BFGS: 13 15:35:27 -241.149603 0.0559 BFGS: 14 15:35:27 -241.151178 0.0595 BFGS: 15 15:35:27 -241.152438 0.0437 BFGS: 16 15:35:27 -241.153572 0.0431 BFGS: 17 15:35:27 -241.154631 0.0364 BFGS: 18 15:35:27 -241.155490 0.0296 BFGS: 19 15:35:27 -241.156008 0.0234 BFGS: 20 15:35:27 -241.156242 0.0125 BFGS: 21 15:35:27 -241.156338 0.0130 BFGS: 22 15:35:27 -241.156382 0.0112 BFGS: 23 15:35:27 -241.156405 0.0076 BFGS: 24 15:35:27 -241.156421 0.0086 BFGS: 25 15:35:27 -241.156437 0.0105 BFGS: 26 15:35:27 -241.156452 0.0088 BFGS: 27 15:35:27 -241.156467 0.0076 BFGS: 28 15:35:27 -241.156481 0.0071 BFGS: 29 15:35:27 -241.156494 0.0072 BFGS: 30 15:35:27 -241.156505 0.0087 BFGS: 31 15:35:27 -241.156513 0.0067 BFGS: 32 15:35:27 -241.156519 0.0058 BFGS: 33 15:35:27 -241.156528 0.0088 BFGS: 34 15:35:27 -241.156540 0.0100 BFGS: 35 15:35:27 -241.156555 0.0073 BFGS: 36 15:35:27 -241.156568 0.0046 BFGS: 37 15:35:27 -241.156581 0.0048 BFGS: 38 15:35:27 -241.156598 0.0111 BFGS: 39 15:35:27 -241.156626 0.0163 BFGS: 40 15:35:28 -241.156665 0.0166 BFGS: 41 15:35:28 -241.156698 0.0095 BFGS: 42 15:35:28 -241.156714 0.0040 BFGS: 43 15:35:28 -241.156720 0.0031 BFGS: 44 15:35:28 -241.156724 0.0041 BFGS: 45 15:35:28 -241.156727 0.0026 BFGS: 46 15:35:28 -241.156728 0.0007 BFGS: 47 15:35:28 -241.156728 0.0003 BFGS: 48 15:35:28 -241.156728 0.0002 BFGS: 49 15:35:28 -241.156728 0.0001 BFGS: 50 15:35:28 -241.156728 0.0000 BFGS: 51 15:35:28 -241.156728 0.0000 BFGS: 52 15:35:28 -241.156728 0.0000 BFGS: 53 15:35:28 -241.156728 0.0000 BFGS: 54 15:35:28 -241.156728 0.0000 BFGS: 55 15:35:28 -241.156728 0.0000 BFGS: 56 15:35:28 -241.156728 0.0000 BFGS: 57 15:35:28 -241.156728 0.0000 BFGS: 58 15:35:28 -241.156728 0.0000 BFGS: 59 15:35:29 -241.156728 0.0000 BFGS: 60 15:35:29 -241.156728 0.0000 BFGS: 61 15:35:29 -241.156728 0.0000 BFGS: 62 15:35:29 -241.156728 0.0000 BFGS: 63 15:35:29 -241.156728 0.0000 BFGS: 64 15:35:29 -241.156728 0.0000 BFGS: 65 15:35:29 -241.156728 0.0000 BFGS: 66 15:35:29 -241.156728 0.0000 BFGS: 67 15:35:29 -241.156728 0.0000 BFGS: 68 15:35:29 -241.156728 0.0000 Minimization converged after 68 steps. Maximum force component: 7.436447860557003e-09 eV/Angstrom Maximum stress component: 1.3937434710524274e-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 4.27409791e-01] [6.66666663e-01 3.33333337e-01 5.72590209e-01] [3.33333330e-01 6.66666670e-01 5.72518868e-01] [6.66666663e-01 3.33333337e-01 4.27481132e-01] [1.33430442e-01 8.66569558e-01 4.99984090e-01] [1.33430442e-01 2.66860894e-01 4.99984090e-01] [7.33139106e-01 8.66569558e-01 4.99984090e-01] [8.66569551e-01 1.33430449e-01 5.00015910e-01] [2.66860888e-01 1.33430449e-01 5.00015910e-01] [8.66569551e-01 7.33139112e-01 5.00015910e-01] [2.08551796e-01 7.91448204e-01 6.21744903e-01] [2.08551796e-01 4.17103601e-01 6.21744903e-01] [5.82896399e-01 7.91448204e-01 6.21744903e-01] [7.91448198e-01 2.08551802e-01 3.78255097e-01] [4.17103595e-01 2.08551802e-01 3.78255097e-01] [7.91448198e-01 5.82896405e-01 3.78255097e-01] [2.08537385e-01 7.91462615e-01 3.78204523e-01] [2.08537385e-01 4.17074780e-01 3.78204523e-01] [5.82925220e-01 7.91462615e-01 3.78204523e-01] [7.91462609e-01 2.08537391e-01 6.21795477e-01] [4.17074773e-01 2.08537391e-01 6.21795477e-01] [7.91462609e-01 5.82925227e-01 6.21795477e-01] [6.20010934e-01 5.50465252e-05 2.96208267e-01] [9.99944953e-01 6.19955898e-01 2.96208267e-01] [3.80044102e-01 3.79989066e-01 2.96208267e-01] [5.50398585e-05 6.20010941e-01 7.03791733e-01] [6.19955891e-01 9.99944960e-01 7.03791733e-01] [3.79989059e-01 3.80044109e-01 7.03791733e-01] [3.79989059e-01 9.99944960e-01 7.03791733e-01] [5.50398585e-05 3.80044109e-01 7.03791733e-01] [6.19955891e-01 6.20010941e-01 7.03791733e-01] [9.99944953e-01 3.79989066e-01 2.96208267e-01] [3.80044102e-01 5.50465252e-05 2.96208267e-01] [6.20010934e-01 6.19955898e-01 2.96208267e-01] [7.55728318e-01 7.55668674e-01 1.74614052e-01] [2.44331326e-01 5.96540228e-05 1.74614052e-01] [9.99940346e-01 2.44271682e-01 1.74614052e-01] [7.55668668e-01 7.55728325e-01 8.25385948e-01] [5.96473562e-05 2.44331332e-01 8.25385948e-01] [2.44271675e-01 9.99940353e-01 8.25385948e-01] [2.44271675e-01 2.44331332e-01 8.25385948e-01] [7.55668668e-01 9.99940353e-01 8.25385948e-01] [5.96473562e-05 7.55728325e-01 8.25385948e-01] [2.44331326e-01 2.44271682e-01 1.74614052e-01] [9.99940346e-01 7.55668674e-01 1.74614052e-01] [7.55728318e-01 5.96540228e-05 1.74614052e-01] [5.79064560e-01 9.12061463e-01 5.81858149e-02] [8.79385366e-02 6.67003107e-01 5.81858149e-02] [3.32996893e-01 4.20935440e-01 5.81858149e-02] [9.12061457e-01 5.79064567e-01 9.41814185e-01] [6.67003100e-01 8.79385433e-02 9.41814185e-01] [4.20935433e-01 3.32996900e-01 9.41814185e-01] [4.20935433e-01 8.79385433e-02 9.41814185e-01] [9.12061457e-01 3.32996900e-01 9.41814185e-01] [6.67003100e-01 5.79064567e-01 9.41814185e-01] [8.79385366e-02 4.20935440e-01 5.81858149e-02] [3.32996893e-01 9.12061463e-01 5.81858149e-02] [5.79064560e-01 6.67003107e-01 5.81858149e-02]] cellpar = Cell([[9.98996775443661, 2.6462701203679055e-18, -1.6076868595515132e-37], [-4.994983877218305, 8.651565858329485, -5.630765360541681e-38], [-2.6604845788924765e-36, -1.6484601817896963e-36, 16.04867874772365]]) forces = [[ 1.64181146e-30 5.68740173e-31 -6.38228511e-09] [ 9.85086876e-31 -5.68740173e-31 6.38228511e-09] [-1.23278403e-45 -7.63844076e-46 7.43644786e-09] [ 8.20905730e-32 7.63865821e-46 -7.43644786e-09] [-3.95836984e-09 2.28536589e-09 -6.97721903e-10] [-3.14241917e-25 -4.57073179e-09 -6.97721903e-10] [ 3.95836984e-09 2.28536589e-09 -6.97721903e-10] [ 3.95836984e-09 -2.28536589e-09 6.97721903e-10] [-3.95836984e-09 -2.28536589e-09 6.97721903e-10] [ 1.14142253e-24 4.57073179e-09 6.97721903e-10] [-4.24752860e-09 2.45231178e-09 4.01614779e-09] [-6.47773053e-25 -4.90462357e-09 4.01614779e-09] [ 4.24752860e-09 2.45231178e-09 4.01614779e-09] [ 4.24752860e-09 -2.45231178e-09 -4.01614779e-09] [-4.24752860e-09 -2.45231178e-09 -4.01614779e-09] [ 6.47773053e-25 4.90462357e-09 -4.01614779e-09] [-5.75835618e-09 3.32458849e-09 -4.68536335e-09] [ 5.19409006e-25 -6.64917699e-09 -4.68536335e-09] [ 5.75835618e-09 3.32458849e-09 -4.68536335e-09] [ 5.75835618e-09 -3.32458849e-09 4.68536335e-09] [-5.75835618e-09 -3.32458849e-09 4.68536335e-09] [ 8.24240834e-25 6.64917699e-09 4.68536335e-09] [-2.13770739e-09 -6.69084863e-10 -1.57754706e-09] [ 1.64829818e-09 -1.51676647e-09 -1.57754706e-09] [ 4.89409204e-10 2.18585133e-09 -1.57754706e-09] [ 4.89409204e-10 -2.18585133e-09 1.57754706e-09] [-2.13770739e-09 6.69084863e-10 1.57754706e-09] [ 1.64829818e-09 1.51676647e-09 1.57754706e-09] [ 2.13770739e-09 6.69084863e-10 1.57754706e-09] [-1.64829818e-09 1.51676647e-09 1.57754706e-09] [-4.89409204e-10 -2.18585133e-09 1.57754706e-09] [-4.89409204e-10 2.18585133e-09 -1.57754706e-09] [ 2.13770739e-09 -6.69084863e-10 -1.57754706e-09] [-1.64829818e-09 -1.51676647e-09 -1.57754706e-09] [-2.26979206e-09 -4.78280946e-09 3.47444835e-09] [ 5.27693052e-09 4.25707148e-10 3.47444835e-09] [-3.00713847e-09 4.35710231e-09 3.47444835e-09] [-3.00713847e-09 -4.35710231e-09 -3.47444835e-09] [-2.26979206e-09 4.78280946e-09 -3.47444835e-09] [ 5.27693052e-09 -4.25707148e-10 -3.47444835e-09] [ 2.26979206e-09 4.78280946e-09 -3.47444835e-09] [-5.27693052e-09 -4.25707148e-10 -3.47444835e-09] [ 3.00713847e-09 -4.35710231e-09 -3.47444835e-09] [ 3.00713847e-09 4.35710231e-09 3.47444835e-09] [ 2.26979206e-09 -4.78280946e-09 3.47444835e-09] [-5.27693052e-09 4.25707148e-10 3.47444835e-09] [-1.85543491e-09 -7.75585931e-10 2.51145607e-09] [ 1.59939458e-09 -1.21906080e-09 2.51145607e-09] [ 2.56040337e-10 1.99464673e-09 2.51145607e-09] [ 2.56040337e-10 -1.99464673e-09 -2.51145607e-09] [-1.85543491e-09 7.75585931e-10 -2.51145607e-09] [ 1.59939458e-09 1.21906080e-09 -2.51145607e-09] [ 1.85543491e-09 7.75585931e-10 -2.51145607e-09] [-1.59939458e-09 1.21906080e-09 -2.51145607e-09] [-2.56040337e-10 -1.99464673e-09 -2.51145607e-09] [-2.56040337e-10 1.99464673e-09 2.51145607e-09] [ 1.85543491e-09 -7.75585931e-10 2.51145607e-09] [-1.59939458e-09 -1.21906080e-09 2.51145607e-09]] stress = [-1.39374347e-11 -1.39374347e-11 2.89658627e-12 -3.78769650e-33 -6.56048278e-33 5.42860268e-27] energy per atom = -4.157874623596269 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0