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 15:43:21 -191.351195 1.435585 BFGS: 1 15:43:22 -191.486361 1.421912 BFGS: 2 15:43:22 -191.776356 1.388370 BFGS: 3 15:43:22 -192.032446 1.354801 BFGS: 4 15:43:22 -192.265787 1.321387 BFGS: 5 15:43:22 -192.482869 1.288207 BFGS: 6 15:43:22 -192.687694 1.259049 BFGS: 7 15:43:22 -192.882838 1.233743 BFGS: 8 15:43:22 -193.070010 1.208510 BFGS: 9 15:43:22 -193.250372 1.183332 BFGS: 10 15:43:22 -193.424728 1.158187 BFGS: 11 15:43:22 -193.593640 1.133061 BFGS: 12 15:43:23 -193.757503 1.107937 BFGS: 13 15:43:23 -193.916600 1.082801 BFGS: 14 15:43:23 -194.071134 1.057641 BFGS: 15 15:43:24 -194.221253 1.032445 BFGS: 16 15:43:24 -194.366928 1.007228 BFGS: 17 15:43:25 -194.508129 0.982004 BFGS: 18 15:43:26 -194.644955 0.956765 BFGS: 19 15:43:26 -194.777492 0.931506 BFGS: 20 15:43:27 -194.905823 0.906220 BFGS: 21 15:43:27 -195.030031 0.880902 BFGS: 22 15:43:28 -195.150197 0.855548 BFGS: 23 15:43:28 -195.266404 0.830154 BFGS: 24 15:43:29 -195.378741 0.804718 BFGS: 25 15:43:30 -195.487296 0.779238 BFGS: 26 15:43:31 -195.592164 0.753712 BFGS: 27 15:43:31 -195.693438 0.728138 BFGS: 28 15:43:32 -195.791216 0.702518 BFGS: 29 15:43:33 -195.885598 0.676849 BFGS: 30 15:43:33 -195.976684 0.651133 BFGS: 31 15:43:34 -196.064573 0.625369 BFGS: 32 15:43:35 -196.149365 0.599558 BFGS: 33 15:43:36 -196.231159 0.573702 BFGS: 34 15:43:36 -196.310053 0.547800 BFGS: 35 15:43:37 -196.386142 0.521853 BFGS: 36 15:43:37 -196.459519 0.495862 BFGS: 37 15:43:38 -196.530273 0.469827 BFGS: 38 15:43:39 -196.598490 0.443748 BFGS: 39 15:43:39 -196.664254 0.417625 BFGS: 40 15:43:40 -196.727642 0.391457 BFGS: 41 15:43:40 -196.788727 0.365241 BFGS: 42 15:43:41 -196.847578 0.338975 BFGS: 43 15:43:41 -196.904258 0.312657 BFGS: 44 15:43:41 -196.958823 0.286281 BFGS: 45 15:43:42 -197.011325 0.273329 BFGS: 46 15:43:42 -197.061809 0.260735 BFGS: 47 15:43:42 -197.110311 0.247759 BFGS: 48 15:43:43 -197.156860 0.234371 BFGS: 49 15:43:43 -197.201480 0.220537 BFGS: 50 15:43:43 -197.244183 0.206217 BFGS: 51 15:43:43 -197.284974 0.195127 BFGS: 52 15:43:44 -197.323848 0.186460 BFGS: 53 15:43:44 -197.360792 0.176336 BFGS: 54 15:43:44 -197.395787 0.164474 BFGS: 55 15:43:44 -197.428810 0.161428 BFGS: 56 15:43:44 -197.459860 0.162056 BFGS: 57 15:43:44 -197.489007 0.157427 BFGS: 58 15:43:45 -197.516553 0.141783 BFGS: 59 15:43:45 -197.534772 0.114946 BFGS: 60 15:43:45 -197.552736 0.084452 BFGS: 61 15:43:46 -197.564455 0.053931 BFGS: 62 15:43:46 -197.570572 0.024087 BFGS: 63 15:43:46 -197.572039 0.023177 BFGS: 64 15:43:46 -197.572153 0.022932 BFGS: 65 15:43:46 -197.572337 0.020431 BFGS: 66 15:43:46 -197.572452 0.018068 BFGS: 67 15:43:47 -197.572537 0.016010 BFGS: 68 15:43:47 -197.572565 0.015649 BFGS: 69 15:43:48 -197.572586 0.015729 BFGS: 70 15:43:48 -197.572611 0.015882 BFGS: 71 15:43:49 -197.572646 0.015922 BFGS: 72 15:43:49 -197.572697 0.015651 BFGS: 73 15:43:49 -197.572780 0.014813 BFGS: 74 15:43:49 -197.572907 0.013085 BFGS: 75 15:43:50 -197.573075 0.014703 BFGS: 76 15:43:50 -197.573242 0.014999 BFGS: 77 15:43:50 -197.573375 0.011675 BFGS: 78 15:43:51 -197.573474 0.009394 BFGS: 79 15:43:51 -197.573544 0.006951 BFGS: 80 15:43:51 -197.573583 0.007313 BFGS: 81 15:43:51 -197.573602 0.006366 BFGS: 82 15:43:52 -197.573616 0.005373 BFGS: 83 15:43:52 -197.573633 0.005363 BFGS: 84 15:43:52 -197.573650 0.004509 BFGS: 85 15:43:53 -197.573662 0.003095 BFGS: 86 15:43:53 -197.573669 0.002183 BFGS: 87 15:43:53 -197.573674 0.001487 BFGS: 88 15:43:53 -197.573677 0.001157 BFGS: 89 15:43:53 -197.573678 0.000700 BFGS: 90 15:43:53 -197.573678 0.000438 BFGS: 91 15:43:54 -197.573678 0.000331 BFGS: 92 15:43:54 -197.573678 0.000231 BFGS: 93 15:43:54 -197.573678 0.000129 BFGS: 94 15:43:54 -197.573678 0.000105 BFGS: 95 15:43:55 -197.573678 0.000084 BFGS: 96 15:43:55 -197.573678 0.000059 BFGS: 97 15:43:55 -197.573678 0.000033 BFGS: 98 15:43:55 -197.573678 0.000021 BFGS: 99 15:43:55 -197.573678 0.000009 BFGS: 100 15:43:55 -197.573678 0.000007 BFGS: 101 15:43:55 -197.573678 0.000006 BFGS: 102 15:43:56 -197.573678 0.000004 BFGS: 103 15:43:56 -197.573678 0.000002 BFGS: 104 15:43:56 -197.573678 0.000001 BFGS: 105 15:43:56 -197.573678 0.000000 BFGS: 106 15:43:57 -197.573678 0.000000 BFGS: 107 15:43:57 -197.573678 0.000000 BFGS: 108 15:43:57 -197.573678 0.000000 BFGS: 109 15:43:57 -197.573678 0.000000 BFGS: 110 15:43:57 -197.573678 0.000000 BFGS: 111 15:43:58 -197.573678 0.000000 BFGS: 112 15:43:58 -197.573678 0.000000 Minimization converged after 112 steps. Maximum force component: 8.257342968024929e-09 eV/Angstrom Maximum stress component: 3.7615374354963926e-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([[9.555867064104488, 7.661123209948681e-18, -1.729371895847472e-37], [-4.777933532052244, 8.275623632701489, -1.0204640277659514e-37], [-4.2124252505396396e-37, -7.229526303042068e-37, 15.363363315542221]]) forces = [[-5.65368746e-30 3.26415798e-30 2.90811810e-09] [ 5.65368746e-30 -3.26415798e-30 -2.90811810e-09] [-1.72751561e-30 1.36006582e-30 6.10734251e-09] [ 1.88456249e-30 -1.08805266e-30 -6.10734251e-09] [ 9.53788218e-10 -5.50669885e-10 -4.63083940e-09] [-1.21769537e-25 1.10133977e-09 -4.63083940e-09] [-9.53788218e-10 -5.50669885e-10 -4.63083940e-09] [-9.53788218e-10 5.50669885e-10 4.63083940e-09] [ 9.53788218e-10 5.50669885e-10 4.63083940e-09] [-1.73715025e-27 -1.10133977e-09 4.63083940e-09] [ 7.15106878e-09 -4.12867148e-09 -4.26984043e-09] [-1.73444652e-25 8.25734297e-09 -4.26984043e-09] [-7.15106878e-09 -4.12867148e-09 -4.26984043e-09] [-7.15106878e-09 4.12867148e-09 4.26984043e-09] [ 7.15106878e-09 4.12867148e-09 4.26984043e-09] [ 1.16149815e-24 -8.25734297e-09 4.26984043e-09] [-6.19081923e-09 3.57427115e-09 -2.71436265e-09] [ 1.13615754e-25 -7.14854230e-09 -2.71436265e-09] [ 6.19081923e-09 3.57427115e-09 -2.71436265e-09] [ 6.19081923e-09 -3.57427115e-09 2.71436265e-09] [-6.19081923e-09 -3.57427115e-09 2.71436265e-09] [ 4.72571303e-26 7.14854230e-09 2.71436265e-09] [-5.76369224e-10 -6.49554517e-09 -1.75341459e-09] [ 5.91349174e-09 2.74862220e-09 -1.75341459e-09] [-5.33712252e-09 3.74692298e-09 -1.75341459e-09] [-5.33712252e-09 -3.74692298e-09 1.75341459e-09] [-5.76369224e-10 6.49554517e-09 1.75341459e-09] [ 5.91349174e-09 -2.74862220e-09 1.75341459e-09] [ 5.76369224e-10 6.49554517e-09 1.75341459e-09] [-5.91349174e-09 -2.74862220e-09 1.75341459e-09] [ 5.33712252e-09 -3.74692298e-09 1.75341459e-09] [ 5.33712252e-09 3.74692298e-09 -1.75341459e-09] [ 5.76369224e-10 -6.49554517e-09 -1.75341459e-09] [-5.91349174e-09 2.74862220e-09 -1.75341459e-09] [ 4.63655506e-10 6.39289362e-10 -1.01984100e-09] [-7.85468581e-10 8.18927657e-11 -1.01984100e-09] [ 3.21813075e-10 -7.21182128e-10 -1.01984100e-09] [ 3.21813075e-10 7.21182128e-10 1.01984100e-09] [ 4.63655506e-10 -6.39289362e-10 1.01984100e-09] [-7.85468581e-10 -8.18927657e-11 1.01984100e-09] [-4.63655506e-10 -6.39289362e-10 1.01984100e-09] [ 7.85468581e-10 -8.18927657e-11 1.01984100e-09] [-3.21813075e-10 7.21182128e-10 1.01984100e-09] [-3.21813075e-10 -7.21182128e-10 -1.01984100e-09] [-4.63655506e-10 6.39289362e-10 -1.01984100e-09] [ 7.85468581e-10 8.18927657e-11 -1.01984100e-09] [-7.38212771e-10 -2.35410059e-09 1.67583416e-09] [ 2.40781730e-09 5.37739284e-10 1.67583416e-09] [-1.66960453e-09 1.81636131e-09 1.67583416e-09] [-1.66960453e-09 -1.81636131e-09 -1.67583416e-09] [-7.38212771e-10 2.35410059e-09 -1.67583416e-09] [ 2.40781730e-09 -5.37739284e-10 -1.67583416e-09] [ 7.38212771e-10 2.35410059e-09 -1.67583416e-09] [-2.40781730e-09 -5.37739284e-10 -1.67583416e-09] [ 1.66960453e-09 -1.81636131e-09 -1.67583416e-09] [ 1.66960453e-09 1.81636131e-09 1.67583416e-09] [ 7.38212771e-10 -2.35410059e-09 1.67583416e-09] [-2.40781730e-09 5.37739284e-10 1.67583416e-09]] stress = [ 1.56332211e-11 1.56332211e-11 -3.76153744e-11 -1.41977261e-47 -5.10570867e-48 6.02218761e-27] energy per atom = -3.406442732620196 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0