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_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_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 15:35:26 -191.351195 1.4356 BFGS: 1 15:35:26 -191.486361 1.4219 BFGS: 2 15:35:26 -191.776356 1.3884 BFGS: 3 15:35:26 -192.032446 1.3548 BFGS: 4 15:35:27 -192.265787 1.3214 BFGS: 5 15:35:27 -192.482869 1.2882 BFGS: 6 15:35:27 -192.687694 1.2590 BFGS: 7 15:35:27 -192.882838 1.2337 BFGS: 8 15:35:27 -193.070010 1.2085 BFGS: 9 15:35:27 -193.250372 1.1833 BFGS: 10 15:35:27 -193.424728 1.1582 BFGS: 11 15:35:28 -193.593640 1.1331 BFGS: 12 15:35:28 -193.757503 1.1079 BFGS: 13 15:35:28 -193.916600 1.0828 BFGS: 14 15:35:28 -194.071134 1.0576 BFGS: 15 15:35:28 -194.221253 1.0324 BFGS: 16 15:35:28 -194.366928 1.0072 BFGS: 17 15:35:28 -194.508129 0.9820 BFGS: 18 15:35:28 -194.644955 0.9568 BFGS: 19 15:35:28 -194.777492 0.9315 BFGS: 20 15:35:28 -194.905823 0.9062 BFGS: 21 15:35:28 -195.030031 0.8809 BFGS: 22 15:35:28 -195.150197 0.8555 BFGS: 23 15:35:28 -195.266404 0.8302 BFGS: 24 15:35:28 -195.378741 0.8047 BFGS: 25 15:35:28 -195.487296 0.7792 BFGS: 26 15:35:28 -195.592164 0.7537 BFGS: 27 15:35:28 -195.693438 0.7281 BFGS: 28 15:35:28 -195.791216 0.7025 BFGS: 29 15:35:28 -195.885598 0.6768 BFGS: 30 15:35:28 -195.976684 0.6511 BFGS: 31 15:35:28 -196.064573 0.6254 BFGS: 32 15:35:28 -196.149365 0.5996 BFGS: 33 15:35:28 -196.231159 0.5737 BFGS: 34 15:35:28 -196.310053 0.5478 BFGS: 35 15:35:28 -196.386142 0.5219 BFGS: 36 15:35:28 -196.459519 0.4959 BFGS: 37 15:35:29 -196.530273 0.4698 BFGS: 38 15:35:29 -196.598490 0.4437 BFGS: 39 15:35:29 -196.664254 0.4176 BFGS: 40 15:35:29 -196.727642 0.3915 BFGS: 41 15:35:29 -196.788727 0.3652 BFGS: 42 15:35:29 -196.847578 0.3390 BFGS: 43 15:35:29 -196.904258 0.3127 BFGS: 44 15:35:29 -196.958823 0.2863 BFGS: 45 15:35:29 -197.011325 0.2733 BFGS: 46 15:35:29 -197.061809 0.2607 BFGS: 47 15:35:29 -197.110311 0.2478 BFGS: 48 15:35:29 -197.156860 0.2344 BFGS: 49 15:35:29 -197.201480 0.2205 BFGS: 50 15:35:29 -197.244183 0.2062 BFGS: 51 15:35:29 -197.284974 0.1951 BFGS: 52 15:35:29 -197.323848 0.1865 BFGS: 53 15:35:29 -197.360792 0.1763 BFGS: 54 15:35:29 -197.395787 0.1645 BFGS: 55 15:35:29 -197.428810 0.1614 BFGS: 56 15:35:29 -197.459860 0.1621 BFGS: 57 15:35:29 -197.489007 0.1574 BFGS: 58 15:35:29 -197.516553 0.1418 BFGS: 59 15:35:29 -197.534772 0.1149 BFGS: 60 15:35:30 -197.552736 0.0845 BFGS: 61 15:35:30 -197.564455 0.0539 BFGS: 62 15:35:30 -197.570572 0.0241 BFGS: 63 15:35:30 -197.572039 0.0232 BFGS: 64 15:35:30 -197.572153 0.0229 BFGS: 65 15:35:30 -197.572337 0.0204 BFGS: 66 15:35:30 -197.572452 0.0181 BFGS: 67 15:35:30 -197.572537 0.0160 BFGS: 68 15:35:30 -197.572565 0.0156 BFGS: 69 15:35:30 -197.572586 0.0157 BFGS: 70 15:35:30 -197.572611 0.0159 BFGS: 71 15:35:30 -197.572646 0.0159 BFGS: 72 15:35:30 -197.572697 0.0157 BFGS: 73 15:35:30 -197.572780 0.0148 BFGS: 74 15:35:30 -197.572907 0.0131 BFGS: 75 15:35:30 -197.573075 0.0147 BFGS: 76 15:35:30 -197.573242 0.0150 BFGS: 77 15:35:30 -197.573375 0.0117 BFGS: 78 15:35:31 -197.573474 0.0094 BFGS: 79 15:35:31 -197.573544 0.0070 BFGS: 80 15:35:31 -197.573583 0.0073 BFGS: 81 15:35:31 -197.573602 0.0064 BFGS: 82 15:35:31 -197.573616 0.0054 BFGS: 83 15:35:31 -197.573633 0.0054 BFGS: 84 15:35:31 -197.573650 0.0045 BFGS: 85 15:35:31 -197.573662 0.0031 BFGS: 86 15:35:31 -197.573669 0.0022 BFGS: 87 15:35:31 -197.573674 0.0015 BFGS: 88 15:35:31 -197.573677 0.0012 BFGS: 89 15:35:31 -197.573678 0.0007 BFGS: 90 15:35:31 -197.573678 0.0004 BFGS: 91 15:35:31 -197.573678 0.0003 BFGS: 92 15:35:32 -197.573678 0.0002 BFGS: 93 15:35:32 -197.573678 0.0001 BFGS: 94 15:35:32 -197.573678 0.0001 BFGS: 95 15:35:32 -197.573678 0.0001 BFGS: 96 15:35:32 -197.573678 0.0001 BFGS: 97 15:35:32 -197.573678 0.0000 BFGS: 98 15:35:32 -197.573678 0.0000 BFGS: 99 15:35:32 -197.573678 0.0000 BFGS: 100 15:35:32 -197.573678 0.0000 BFGS: 101 15:35:33 -197.573678 0.0000 BFGS: 102 15:35:33 -197.573678 0.0000 BFGS: 103 15:35:33 -197.573678 0.0000 BFGS: 104 15:35:33 -197.573678 0.0000 BFGS: 105 15:35:33 -197.573678 0.0000 BFGS: 106 15:35:33 -197.573678 0.0000 BFGS: 107 15:35:33 -197.573678 0.0000 BFGS: 108 15:35:33 -197.573678 0.0000 BFGS: 109 15:35:34 -197.573678 0.0000 BFGS: 110 15:35:34 -197.573678 0.0000 BFGS: 111 15:35:34 -197.573678 0.0000 BFGS: 112 15:35:34 -197.573678 0.0000 Minimization converged after 112 steps. Maximum force component: 8.257343239895913e-09 eV/Angstrom Maximum stress component: 3.761550448066654e-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 4.27770837e-01] [6.66666663e-01 3.33333337e-01 5.72229163e-01] [3.33333330e-01 6.66666670e-01 5.72084405e-01] [6.66666663e-01 3.33333337e-01 4.27915595e-01] [1.33000331e-01 8.66999669e-01 4.99970642e-01] [1.33000331e-01 2.66000671e-01 4.99970642e-01] [7.33999329e-01 8.66999669e-01 4.99970642e-01] [8.66999663e-01 1.33000337e-01 5.00029358e-01] [2.66000664e-01 1.33000337e-01 5.00029358e-01] [8.66999663e-01 7.33999336e-01 5.00029358e-01] [2.08986247e-01 7.91013753e-01 6.20398131e-01] [2.08986247e-01 4.17972503e-01 6.20398131e-01] [5.82027497e-01 7.91013753e-01 6.20398131e-01] [7.91013747e-01 2.08986253e-01 3.79601869e-01] [4.17972496e-01 2.08986253e-01 3.79601869e-01] [7.91013747e-01 5.82027504e-01 3.79601869e-01] [2.08951156e-01 7.91048844e-01 3.79498366e-01] [2.08951156e-01 4.17902322e-01 3.79498366e-01] [5.82097678e-01 7.91048844e-01 3.79498366e-01] [7.91048837e-01 2.08951163e-01 6.20501634e-01] [4.17902315e-01 2.08951163e-01 6.20501634e-01] [7.91048837e-01 5.82097685e-01 6.20501634e-01] [6.20182335e-01 8.62094068e-05 2.98624162e-01] [9.99913791e-01 6.20096135e-01 2.98624162e-01] [3.79903865e-01 3.79817665e-01 2.98624162e-01] [8.62027401e-05 6.20182341e-01 7.01375838e-01] [6.20096128e-01 9.99913797e-01 7.01375838e-01] [3.79817659e-01 3.79903872e-01 7.01375838e-01] [3.79817659e-01 9.99913797e-01 7.01375838e-01] [8.62027401e-05 3.79903872e-01 7.01375838e-01] [6.20096128e-01 6.20182341e-01 7.01375838e-01] [9.99913791e-01 3.79817665e-01 2.98624162e-01] [3.79903865e-01 8.62094068e-05 2.98624162e-01] [6.20182335e-01 6.20096135e-01 2.98624162e-01] [7.54960073e-01 7.54409141e-01 1.76874840e-01] [2.45590859e-01 5.50941950e-04 1.76874840e-01] [9.99449058e-01 2.45039927e-01 1.76874840e-01] [7.54409134e-01 7.54960080e-01 8.23125160e-01] [5.50935283e-04 2.45590866e-01 8.23125160e-01] [2.45039920e-01 9.99449065e-01 8.23125160e-01] [2.45039920e-01 2.45590866e-01 8.23125160e-01] [7.54409134e-01 9.99449065e-01 8.23125160e-01] [5.50935283e-04 7.54960080e-01 8.23125160e-01] [2.45590859e-01 2.45039927e-01 1.76874840e-01] [9.99449058e-01 7.54409141e-01 1.76874840e-01] [7.54960073e-01 5.50941950e-04 1.76874840e-01] [5.80309691e-01 9.13197622e-01 5.89499168e-02] [8.68023778e-02 6.67112079e-01 5.89499168e-02] [3.32887921e-01 4.19690309e-01 5.89499168e-02] [9.13197616e-01 5.80309698e-01 9.41050083e-01] [6.67112072e-01 8.68023845e-02 9.41050083e-01] [4.19690302e-01 3.32887928e-01 9.41050083e-01] [4.19690302e-01 8.68023845e-02 9.41050083e-01] [9.13197616e-01 3.32887928e-01 9.41050083e-01] [6.67112072e-01 5.80309698e-01 9.41050083e-01] [8.68023778e-02 4.19690309e-01 5.89499168e-02] [3.32887921e-01 9.13197622e-01 5.89499168e-02] [5.80309691e-01 6.67112079e-01 5.89499168e-02]] cellpar = Cell([[9.555867064104476, -8.879527599130345e-18, -8.522714483800176e-38], [-4.777933532052238, 8.275623632701496, 4.323896159630238e-38], [-7.857803718437514e-37, -1.6503773745413508e-36, 15.363363315542221]]) forces = [[-1.88456249e-30 2.17610532e-30 2.90814142e-09] [ 1.33489843e-30 -1.63207899e-30 -2.90814142e-09] [-3.14093748e-30 2.72013165e-30 6.10732644e-09] [ 2.19865623e-30 -2.17610532e-30 -6.10732644e-09] [ 9.53811600e-10 -5.50683384e-10 -4.63085518e-09] [ 8.49169938e-26 1.10136677e-09 -4.63085518e-09] [-9.53811600e-10 -5.50683384e-10 -4.63085518e-09] [-9.53811600e-10 5.50683384e-10 4.63085518e-09] [ 9.53811600e-10 5.50683384e-10 4.63085518e-09] [-8.49169938e-26 -1.10136677e-09 4.63085518e-09] [ 7.15106901e-09 -4.12867162e-09 -4.26982936e-09] [ 3.36046842e-25 8.25734324e-09 -4.26982936e-09] [-7.15106901e-09 -4.12867162e-09 -4.26982936e-09] [-7.15106901e-09 4.12867162e-09 4.26982936e-09] [ 7.15106901e-09 4.12867162e-09 4.26982936e-09] [-3.36046842e-25 -8.25734324e-09 4.26982936e-09] [-6.19082786e-09 3.57427613e-09 -2.71434300e-09] [-3.52860857e-25 -7.14855226e-09 -2.71434300e-09] [ 6.19082786e-09 3.57427613e-09 -2.71434300e-09] [ 6.19082786e-09 -3.57427613e-09 2.71434300e-09] [-6.19082786e-09 -3.57427613e-09 2.71434300e-09] [ 1.34091435e-24 7.14855226e-09 2.71434300e-09] [-5.76373713e-10 -6.49552343e-09 -1.75342082e-09] [ 5.91347516e-09 2.74860744e-09 -1.75342082e-09] [-5.33710144e-09 3.74691599e-09 -1.75342082e-09] [-5.33710144e-09 -3.74691599e-09 1.75342082e-09] [-5.76373713e-10 6.49552343e-09 1.75342082e-09] [ 5.91347516e-09 -2.74860744e-09 1.75342082e-09] [ 5.76373713e-10 6.49552343e-09 1.75342082e-09] [-5.91347516e-09 -2.74860744e-09 1.75342082e-09] [ 5.33710144e-09 -3.74691599e-09 1.75342082e-09] [ 5.33710144e-09 3.74691599e-09 -1.75342082e-09] [ 5.76373713e-10 -6.49552343e-09 -1.75342082e-09] [-5.91347516e-09 2.74860744e-09 -1.75342082e-09] [ 4.63641120e-10 6.39291353e-10 -1.01982490e-09] [-7.85463112e-10 8.18793119e-11 -1.01982490e-09] [ 3.21821992e-10 -7.21170665e-10 -1.01982490e-09] [ 3.21821992e-10 7.21170665e-10 1.01982490e-09] [ 4.63641120e-10 -6.39291353e-10 1.01982490e-09] [-7.85463112e-10 -8.18793119e-11 1.01982490e-09] [-4.63641120e-10 -6.39291353e-10 1.01982490e-09] [ 7.85463112e-10 -8.18793119e-11 1.01982490e-09] [-3.21821992e-10 7.21170665e-10 1.01982490e-09] [-3.21821992e-10 -7.21170665e-10 -1.01982490e-09] [-4.63641120e-10 6.39291353e-10 -1.01982490e-09] [ 7.85463112e-10 8.18793119e-11 -1.01982490e-09] [-7.38223812e-10 -2.35410925e-09 1.67582608e-09] [ 2.40783032e-09 5.37734049e-10 1.67582608e-09] [-1.66960651e-09 1.81637520e-09 1.67582608e-09] [-1.66960651e-09 -1.81637520e-09 -1.67582608e-09] [-7.38223812e-10 2.35410925e-09 -1.67582608e-09] [ 2.40783032e-09 -5.37734049e-10 -1.67582608e-09] [ 7.38223812e-10 2.35410925e-09 -1.67582608e-09] [-2.40783032e-09 -5.37734049e-10 -1.67582608e-09] [ 1.66960651e-09 -1.81637520e-09 -1.67582608e-09] [ 1.66960651e-09 1.81637520e-09 1.67582608e-09] [ 7.38223812e-10 -2.35410925e-09 1.67582608e-09] [-2.40783032e-09 5.37734049e-10 1.67582608e-09]] stress = [ 1.56328324e-11 1.56328324e-11 -3.76155045e-11 -1.92463095e-47 -6.78576050e-48 -2.47511702e-27] energy per atom = -3.406442732620195 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0