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 15:35:25 -257.403334 0.2597 BFGS: 1 15:35:25 -257.418590 0.1576 BFGS: 2 15:35:25 -257.433782 0.1602 BFGS: 3 15:35:25 -257.436991 0.1562 BFGS: 4 15:35:25 -257.449699 0.1291 BFGS: 5 15:35:25 -257.455777 0.1106 BFGS: 6 15:35:25 -257.461906 0.0901 BFGS: 7 15:35:25 -257.465422 0.0802 BFGS: 8 15:35:25 -257.467882 0.0758 BFGS: 9 15:35:25 -257.469473 0.0738 BFGS: 10 15:35:25 -257.471159 0.0703 BFGS: 11 15:35:25 -257.473182 0.0632 BFGS: 12 15:35:25 -257.475476 0.0530 BFGS: 13 15:35:25 -257.477531 0.0542 BFGS: 14 15:35:25 -257.479122 0.0545 BFGS: 15 15:35:25 -257.480420 0.0418 BFGS: 16 15:35:25 -257.481639 0.0449 BFGS: 17 15:35:25 -257.482727 0.0329 BFGS: 18 15:35:25 -257.483487 0.0286 BFGS: 19 15:35:25 -257.483868 0.0197 BFGS: 20 15:35:26 -257.484023 0.0095 BFGS: 21 15:35:26 -257.484087 0.0111 BFGS: 22 15:35:26 -257.484118 0.0088 BFGS: 23 15:35:26 -257.484137 0.0081 BFGS: 24 15:35:26 -257.484154 0.0091 BFGS: 25 15:35:26 -257.484171 0.0091 BFGS: 26 15:35:26 -257.484188 0.0081 BFGS: 27 15:35:26 -257.484203 0.0078 BFGS: 28 15:35:26 -257.484217 0.0072 BFGS: 29 15:35:26 -257.484229 0.0081 BFGS: 30 15:35:26 -257.484239 0.0076 BFGS: 31 15:35:26 -257.484246 0.0061 BFGS: 32 15:35:26 -257.484256 0.0076 BFGS: 33 15:35:26 -257.484269 0.0092 BFGS: 34 15:35:26 -257.484284 0.0076 BFGS: 35 15:35:26 -257.484300 0.0049 BFGS: 36 15:35:26 -257.484315 0.0043 BFGS: 37 15:35:26 -257.484334 0.0103 BFGS: 38 15:35:26 -257.484365 0.0160 BFGS: 39 15:35:26 -257.484406 0.0168 BFGS: 40 15:35:26 -257.484441 0.0100 BFGS: 41 15:35:26 -257.484457 0.0037 BFGS: 42 15:35:26 -257.484462 0.0028 BFGS: 43 15:35:26 -257.484466 0.0037 BFGS: 44 15:35:26 -257.484468 0.0024 BFGS: 45 15:35:26 -257.484469 0.0006 BFGS: 46 15:35:26 -257.484469 0.0003 BFGS: 47 15:35:27 -257.484469 0.0002 BFGS: 48 15:35:27 -257.484469 0.0001 BFGS: 49 15:35:27 -257.484469 0.0000 BFGS: 50 15:35:27 -257.484469 0.0000 BFGS: 51 15:35:27 -257.484469 0.0000 BFGS: 52 15:35:27 -257.484469 0.0000 BFGS: 53 15:35:27 -257.484469 0.0000 BFGS: 54 15:35:27 -257.484469 0.0000 BFGS: 55 15:35:27 -257.484469 0.0000 BFGS: 56 15:35:27 -257.484469 0.0000 BFGS: 57 15:35:27 -257.484469 0.0000 BFGS: 58 15:35:27 -257.484469 0.0000 BFGS: 59 15:35:27 -257.484469 0.0000 BFGS: 60 15:35:27 -257.484469 0.0000 BFGS: 61 15:35:27 -257.484469 0.0000 BFGS: 62 15:35:27 -257.484469 0.0000 BFGS: 63 15:35:27 -257.484469 0.0000 BFGS: 64 15:35:27 -257.484469 0.0000 BFGS: 65 15:35:27 -257.484469 0.0000 Minimization converged after 65 steps. Maximum force component: 7.832065142995483e-09 eV/Angstrom Maximum stress component: 1.165802678353362e-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([[9.989967754438736, 4.1617182782060035e-18, -1.4039256473340682e-38], [-4.994983877219368, 8.65156585833132, -5.127877156092938e-38], [3.3373620463689944e-37, 1.3312358401595977e-36, 16.04867874771524]]) forces = [[ 1.64181146e-30 -5.68740173e-31 -5.47830330e-09] [-7.38815157e-31 5.68740173e-31 5.47830330e-09] [ 3.28362292e-31 -5.68740173e-31 7.83206514e-09] [-3.89930222e-31 5.68740173e-31 -7.83206514e-09] [-3.95508530e-09 2.28346956e-09 -1.23999126e-09] [ 4.83689447e-25 -4.56693912e-09 -1.23999126e-09] [ 3.95508530e-09 2.28346956e-09 -1.23999126e-09] [ 3.95508530e-09 -2.28346956e-09 1.23999126e-09] [-3.95508530e-09 -2.28346956e-09 1.23999126e-09] [-4.83689447e-25 4.56693912e-09 1.23999126e-09] [-2.95092523e-09 1.70371748e-09 3.58516187e-09] [-3.49304874e-25 -3.40743496e-09 3.58516187e-09] [ 2.95092523e-09 1.70371748e-09 3.58516187e-09] [ 2.95092523e-09 -1.70371748e-09 -3.58516187e-09] [-2.95092523e-09 -1.70371748e-09 -3.58516187e-09] [ 3.49304874e-25 3.40743496e-09 -3.58516187e-09] [-5.99956691e-09 3.46385157e-09 -4.78651753e-09] [-5.42810758e-25 -6.92770314e-09 -4.78651753e-09] [ 5.99956691e-09 3.46385157e-09 -4.78651753e-09] [ 5.99956691e-09 -3.46385157e-09 4.78651753e-09] [-5.99956691e-09 -3.46385157e-09 4.78651753e-09] [ 2.63415300e-26 6.92770314e-09 4.78651753e-09] [-1.93482418e-09 -1.08555425e-09 -1.49934216e-09] [ 1.90752965e-09 -1.13282977e-09 -1.49934216e-09] [ 2.72945361e-11 2.21838402e-09 -1.49934216e-09] [ 2.72945361e-11 -2.21838402e-09 1.49934216e-09] [-1.93482418e-09 1.08555425e-09 1.49934216e-09] [ 1.90752965e-09 1.13282977e-09 1.49934216e-09] [ 1.93482418e-09 1.08555425e-09 1.49934216e-09] [-1.90752965e-09 1.13282977e-09 1.49934216e-09] [-2.72945361e-11 -2.21838402e-09 1.49934216e-09] [-2.72945361e-11 2.21838402e-09 -1.49934216e-09] [ 1.93482418e-09 -1.08555425e-09 -1.49934216e-09] [-1.90752965e-09 -1.13282977e-09 -1.49934216e-09] [-2.13979544e-09 -4.41788648e-09 3.43541212e-09] [ 4.89589965e-09 3.55826032e-10 3.43541212e-09] [-2.75610421e-09 4.06206045e-09 3.43541212e-09] [-2.75610421e-09 -4.06206045e-09 -3.43541212e-09] [-2.13979544e-09 4.41788648e-09 -3.43541212e-09] [ 4.89589965e-09 -3.55826032e-10 -3.43541212e-09] [ 2.13979544e-09 4.41788648e-09 -3.43541212e-09] [-4.89589965e-09 -3.55826032e-10 -3.43541212e-09] [ 2.75610421e-09 -4.06206045e-09 -3.43541212e-09] [ 2.75610421e-09 4.06206045e-09 3.43541212e-09] [ 2.13979544e-09 -4.41788648e-09 3.43541212e-09] [-4.89589965e-09 3.55826032e-10 3.43541212e-09] [-2.13566983e-09 -6.26741093e-10 2.14379590e-09] [ 1.61060863e-09 -1.53617378e-09 2.14379590e-09] [ 5.25061209e-10 2.16291488e-09 2.14379590e-09] [ 5.25061209e-10 -2.16291488e-09 -2.14379590e-09] [-2.13566983e-09 6.26741093e-10 -2.14379590e-09] [ 1.61060863e-09 1.53617378e-09 -2.14379590e-09] [ 2.13566983e-09 6.26741093e-10 -2.14379590e-09] [-1.61060863e-09 1.53617378e-09 -2.14379590e-09] [-5.25061209e-10 -2.16291488e-09 -2.14379590e-09] [-5.25061209e-10 2.16291488e-09 2.14379590e-09] [ 2.13566983e-09 -6.26741093e-10 2.14379590e-09] [-1.61060863e-09 -1.53617378e-09 2.14379590e-09]] stress = [-1.16580268e-11 -1.16580268e-11 2.83020897e-13 -3.78769650e-33 1.96649809e-49 -1.83191182e-27] energy per atom = -4.439387396746314 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0