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_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005 ==== 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 14:43:22 -257.403334 0.259659 BFGS: 1 14:43:22 -257.418590 0.157624 BFGS: 2 14:43:22 -257.433782 0.160167 BFGS: 3 14:43:22 -257.436991 0.156241 BFGS: 4 14:43:22 -257.449699 0.129059 BFGS: 5 14:43:22 -257.455777 0.110569 BFGS: 6 14:43:22 -257.461906 0.090130 BFGS: 7 14:43:22 -257.465422 0.080250 BFGS: 8 14:43:23 -257.467882 0.075752 BFGS: 9 14:43:23 -257.469473 0.073771 BFGS: 10 14:43:23 -257.471159 0.070298 BFGS: 11 14:43:23 -257.473182 0.063160 BFGS: 12 14:43:23 -257.475476 0.053003 BFGS: 13 14:43:23 -257.477531 0.054163 BFGS: 14 14:43:23 -257.479122 0.054517 BFGS: 15 14:43:23 -257.480420 0.041791 BFGS: 16 14:43:23 -257.481639 0.044890 BFGS: 17 14:43:23 -257.482727 0.032891 BFGS: 18 14:43:23 -257.483487 0.028591 BFGS: 19 14:43:23 -257.483868 0.019675 BFGS: 20 14:43:23 -257.484023 0.009460 BFGS: 21 14:43:23 -257.484087 0.011131 BFGS: 22 14:43:23 -257.484118 0.008794 BFGS: 23 14:43:23 -257.484137 0.008147 BFGS: 24 14:43:23 -257.484154 0.009139 BFGS: 25 14:43:23 -257.484171 0.009129 BFGS: 26 14:43:23 -257.484188 0.008142 BFGS: 27 14:43:23 -257.484203 0.007775 BFGS: 28 14:43:23 -257.484217 0.007246 BFGS: 29 14:43:23 -257.484229 0.008135 BFGS: 30 14:43:23 -257.484239 0.007629 BFGS: 31 14:43:23 -257.484246 0.006127 BFGS: 32 14:43:23 -257.484256 0.007604 BFGS: 33 14:43:23 -257.484269 0.009212 BFGS: 34 14:43:23 -257.484284 0.007563 BFGS: 35 14:43:24 -257.484300 0.004852 BFGS: 36 14:43:24 -257.484315 0.004308 BFGS: 37 14:43:24 -257.484334 0.010347 BFGS: 38 14:43:24 -257.484365 0.015998 BFGS: 39 14:43:24 -257.484406 0.016793 BFGS: 40 14:43:24 -257.484441 0.009971 BFGS: 41 14:43:24 -257.484457 0.003715 BFGS: 42 14:43:24 -257.484462 0.002794 BFGS: 43 14:43:24 -257.484466 0.003706 BFGS: 44 14:43:24 -257.484468 0.002389 BFGS: 45 14:43:24 -257.484469 0.000630 BFGS: 46 14:43:24 -257.484469 0.000267 BFGS: 47 14:43:24 -257.484469 0.000168 BFGS: 48 14:43:24 -257.484469 0.000100 BFGS: 49 14:43:24 -257.484469 0.000022 BFGS: 50 14:43:24 -257.484469 0.000006 BFGS: 51 14:43:24 -257.484469 0.000003 BFGS: 52 14:43:24 -257.484469 0.000001 BFGS: 53 14:43:24 -257.484469 0.000000 BFGS: 54 14:43:24 -257.484469 0.000000 BFGS: 55 14:43:24 -257.484469 0.000000 BFGS: 56 14:43:24 -257.484469 0.000000 BFGS: 57 14:43:24 -257.484469 0.000000 BFGS: 58 14:43:24 -257.484469 0.000000 BFGS: 59 14:43:24 -257.484469 0.000000 BFGS: 60 14:43:24 -257.484469 0.000000 BFGS: 61 14:43:24 -257.484469 0.000000 BFGS: 62 14:43:24 -257.484469 0.000000 BFGS: 63 14:43:25 -257.484469 0.000000 BFGS: 64 14:43:25 -257.484469 0.000000 BFGS: 65 14:43:25 -257.484469 0.000000 Minimization converged after 65 steps. Maximum force component: 7.832078562365106e-09 eV/Angstrom Maximum stress component: 1.165884352121247e-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 5.50465264e-05 2.96208267e-01] [9.99944953e-01 6.19955898e-01 2.96208267e-01] [3.80044102e-01 3.79989066e-01 2.96208267e-01] [5.50398597e-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] [5.50398597e-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 5.50465264e-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 5.96540237e-05 1.74614052e-01] [9.99940346e-01 2.44271682e-01 1.74614052e-01] [7.55668668e-01 7.55728325e-01 8.25385948e-01] [5.96473570e-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] [5.96473570e-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 5.96540237e-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([[9.989967754438721, 4.41488332883167e-18, -2.1324127617103723e-38], [-4.994983877219361, 8.651565858331324, -1.088960340422908e-38], [-8.926453997935895e-37, -8.157597466611231e-37, 16.04867874771524]]) forces = [[-3.48884935e-30 1.77731304e-30 -5.47829307e-09] [ 2.62689834e-30 -2.27496069e-30 5.47829307e-09] [-4.35628939e-46 -3.98107192e-46 7.83207856e-09] [ 4.35628939e-46 3.98107192e-46 -7.83207856e-09] [-3.95503245e-09 2.28343905e-09 -1.23997468e-09] [-4.39370793e-26 -4.56687810e-09 -1.23997468e-09] [ 3.95503245e-09 2.28343905e-09 -1.23997468e-09] [ 3.95503245e-09 -2.28343905e-09 1.23997468e-09] [-3.95503245e-09 -2.28343905e-09 1.23997468e-09] [ 4.39370793e-26 4.56687810e-09 1.23997468e-09] [-2.95092861e-09 1.70371943e-09 3.58512683e-09] [-3.83970084e-25 -3.40743886e-09 3.58512683e-09] [ 2.95092861e-09 1.70371943e-09 3.58512683e-09] [ 2.95092861e-09 -1.70371943e-09 -3.58512683e-09] [-2.95092861e-09 -1.70371943e-09 -3.58512683e-09] [ 3.83970084e-25 3.40743886e-09 -3.58512683e-09] [-5.99957015e-09 3.46385344e-09 -4.78650197e-09] [-1.03939507e-24 -6.92770689e-09 -4.78650197e-09] [ 5.99957015e-09 3.46385344e-09 -4.78650197e-09] [ 5.99957015e-09 -3.46385344e-09 4.78650197e-09] [-5.99957015e-09 -3.46385344e-09 4.78650197e-09] [ 8.33637223e-25 6.92770689e-09 4.78650197e-09] [-1.93484112e-09 -1.08553924e-09 -1.49935226e-09] [ 1.90752512e-09 -1.13285194e-09 -1.49935226e-09] [ 2.73159982e-11 2.21839118e-09 -1.49935226e-09] [ 2.73159982e-11 -2.21839118e-09 1.49935226e-09] [-1.93484112e-09 1.08553924e-09 1.49935226e-09] [ 1.90752512e-09 1.13285194e-09 1.49935226e-09] [ 1.93484112e-09 1.08553924e-09 1.49935226e-09] [-1.90752512e-09 1.13285194e-09 1.49935226e-09] [-2.73159982e-11 -2.21839118e-09 1.49935226e-09] [-2.73159982e-11 2.21839118e-09 -1.49935226e-09] [ 1.93484112e-09 -1.08553924e-09 -1.49935226e-09] [-1.90752512e-09 -1.13285194e-09 -1.49935226e-09] [-2.13984196e-09 -4.41789212e-09 3.43540485e-09] [ 4.89592779e-09 3.55788563e-10 3.43540485e-09] [-2.75608583e-09 4.06210356e-09 3.43540485e-09] [-2.75608583e-09 -4.06210356e-09 -3.43540485e-09] [-2.13984196e-09 4.41789212e-09 -3.43540485e-09] [ 4.89592779e-09 -3.55788563e-10 -3.43540485e-09] [ 2.13984196e-09 4.41789212e-09 -3.43540485e-09] [-4.89592779e-09 -3.55788563e-10 -3.43540485e-09] [ 2.75608583e-09 -4.06210356e-09 -3.43540485e-09] [ 2.75608583e-09 4.06210356e-09 3.43540485e-09] [ 2.13984196e-09 -4.41789212e-09 3.43540485e-09] [-4.89592779e-09 3.55788563e-10 3.43540485e-09] [-2.13566067e-09 -6.26759940e-10 2.14382269e-09] [ 1.61062037e-09 -1.53615643e-09 2.14382269e-09] [ 5.25040306e-10 2.16291637e-09 2.14382269e-09] [ 5.25040306e-10 -2.16291637e-09 -2.14382269e-09] [-2.13566067e-09 6.26759940e-10 -2.14382269e-09] [ 1.61062037e-09 1.53615643e-09 -2.14382269e-09] [ 2.13566067e-09 6.26759940e-10 -2.14382269e-09] [-1.61062037e-09 1.53615643e-09 -2.14382269e-09] [-5.25040306e-10 -2.16291637e-09 -2.14382269e-09] [-5.25040306e-10 2.16291637e-09 2.14382269e-09] [ 2.13566067e-09 -6.26759940e-10 2.14382269e-09] [-1.61062037e-09 -1.53615643e-09 2.14382269e-09]] stress = [-1.16588435e-11 -1.16588435e-11 2.82823996e-13 -3.64949590e-49 -5.69249863e-49 5.89373195e-27] energy per atom = -4.439387396746313 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0