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 12:48:24 -191.351195 1.435585 BFGS: 1 12:48:25 -191.486361 1.421912 BFGS: 2 12:48:25 -191.776356 1.388370 BFGS: 3 12:48:25 -192.032446 1.354801 BFGS: 4 12:48:25 -192.265787 1.321387 BFGS: 5 12:48:25 -192.482869 1.288207 BFGS: 6 12:48:25 -192.687694 1.259049 BFGS: 7 12:48:25 -192.882838 1.233743 BFGS: 8 12:48:26 -193.070010 1.208510 BFGS: 9 12:48:26 -193.250372 1.183332 BFGS: 10 12:48:26 -193.424728 1.158187 BFGS: 11 12:48:26 -193.593640 1.133061 BFGS: 12 12:48:26 -193.757503 1.107937 BFGS: 13 12:48:26 -193.916600 1.082801 BFGS: 14 12:48:26 -194.071134 1.057641 BFGS: 15 12:48:26 -194.221253 1.032445 BFGS: 16 12:48:27 -194.366928 1.007228 BFGS: 17 12:48:27 -194.508129 0.982004 BFGS: 18 12:48:27 -194.644955 0.956765 BFGS: 19 12:48:27 -194.777492 0.931506 BFGS: 20 12:48:27 -194.905823 0.906220 BFGS: 21 12:48:28 -195.030031 0.880902 BFGS: 22 12:48:28 -195.150197 0.855548 BFGS: 23 12:48:28 -195.266404 0.830154 BFGS: 24 12:48:28 -195.378741 0.804718 BFGS: 25 12:48:28 -195.487296 0.779238 BFGS: 26 12:48:28 -195.592164 0.753712 BFGS: 27 12:48:29 -195.693438 0.728138 BFGS: 28 12:48:29 -195.791216 0.702518 BFGS: 29 12:48:29 -195.885598 0.676849 BFGS: 30 12:48:29 -195.976684 0.651133 BFGS: 31 12:48:29 -196.064573 0.625369 BFGS: 32 12:48:30 -196.149365 0.599558 BFGS: 33 12:48:30 -196.231159 0.573702 BFGS: 34 12:48:30 -196.310053 0.547800 BFGS: 35 12:48:30 -196.386142 0.521853 BFGS: 36 12:48:30 -196.459519 0.495862 BFGS: 37 12:48:31 -196.530273 0.469827 BFGS: 38 12:48:31 -196.598490 0.443748 BFGS: 39 12:48:31 -196.664254 0.417625 BFGS: 40 12:48:31 -196.727642 0.391457 BFGS: 41 12:48:31 -196.788727 0.365241 BFGS: 42 12:48:31 -196.847578 0.338975 BFGS: 43 12:48:32 -196.904258 0.312657 BFGS: 44 12:48:32 -196.958823 0.286281 BFGS: 45 12:48:32 -197.011325 0.273329 BFGS: 46 12:48:32 -197.061809 0.260735 BFGS: 47 12:48:32 -197.110311 0.247759 BFGS: 48 12:48:33 -197.156860 0.234371 BFGS: 49 12:48:33 -197.201480 0.220537 BFGS: 50 12:48:33 -197.244183 0.206217 BFGS: 51 12:48:33 -197.284974 0.195127 BFGS: 52 12:48:33 -197.323848 0.186460 BFGS: 53 12:48:34 -197.360792 0.176336 BFGS: 54 12:48:34 -197.395787 0.164474 BFGS: 55 12:48:34 -197.428810 0.161428 BFGS: 56 12:48:34 -197.459860 0.162056 BFGS: 57 12:48:34 -197.489007 0.157427 BFGS: 58 12:48:34 -197.516553 0.141783 BFGS: 59 12:48:35 -197.534772 0.114946 BFGS: 60 12:48:35 -197.552736 0.084452 BFGS: 61 12:48:35 -197.564455 0.053931 BFGS: 62 12:48:35 -197.570572 0.024087 BFGS: 63 12:48:35 -197.572039 0.023177 BFGS: 64 12:48:36 -197.572153 0.022932 BFGS: 65 12:48:36 -197.572337 0.020431 BFGS: 66 12:48:36 -197.572452 0.018068 BFGS: 67 12:48:36 -197.572537 0.016010 BFGS: 68 12:48:36 -197.572565 0.015649 BFGS: 69 12:48:37 -197.572586 0.015729 BFGS: 70 12:48:37 -197.572611 0.015882 BFGS: 71 12:48:37 -197.572646 0.015922 BFGS: 72 12:48:37 -197.572697 0.015651 BFGS: 73 12:48:37 -197.572780 0.014813 BFGS: 74 12:48:38 -197.572907 0.013085 BFGS: 75 12:48:38 -197.573075 0.014703 BFGS: 76 12:48:38 -197.573242 0.014999 BFGS: 77 12:48:38 -197.573375 0.011675 BFGS: 78 12:48:38 -197.573474 0.009394 BFGS: 79 12:48:39 -197.573544 0.006951 BFGS: 80 12:48:39 -197.573583 0.007313 BFGS: 81 12:48:39 -197.573602 0.006366 BFGS: 82 12:48:39 -197.573616 0.005373 BFGS: 83 12:48:39 -197.573633 0.005363 BFGS: 84 12:48:40 -197.573650 0.004509 BFGS: 85 12:48:40 -197.573662 0.003095 BFGS: 86 12:48:40 -197.573669 0.002183 BFGS: 87 12:48:40 -197.573674 0.001487 BFGS: 88 12:48:40 -197.573677 0.001157 BFGS: 89 12:48:40 -197.573678 0.000700 BFGS: 90 12:48:40 -197.573678 0.000438 BFGS: 91 12:48:41 -197.573678 0.000331 BFGS: 92 12:48:41 -197.573678 0.000231 BFGS: 93 12:48:41 -197.573678 0.000129 BFGS: 94 12:48:41 -197.573678 0.000105 BFGS: 95 12:48:41 -197.573678 0.000084 BFGS: 96 12:48:41 -197.573678 0.000059 BFGS: 97 12:48:42 -197.573678 0.000033 BFGS: 98 12:48:42 -197.573678 0.000021 BFGS: 99 12:48:42 -197.573678 0.000009 BFGS: 100 12:48:42 -197.573678 0.000007 BFGS: 101 12:48:42 -197.573678 0.000006 BFGS: 102 12:48:43 -197.573678 0.000004 BFGS: 103 12:48:43 -197.573678 0.000002 BFGS: 104 12:48:43 -197.573678 0.000001 BFGS: 105 12:48:43 -197.573678 0.000000 BFGS: 106 12:48:43 -197.573678 0.000000 BFGS: 107 12:48:44 -197.573678 0.000000 BFGS: 108 12:48:44 -197.573678 0.000000 BFGS: 109 12:48:44 -197.573678 0.000000 BFGS: 110 12:48:44 -197.573678 0.000000 BFGS: 111 12:48:44 -197.573678 0.000000 BFGS: 112 12:48:44 -197.573678 0.000000 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