element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 17:04:13 -49.175749 13.411590 BFGS: 1 17:04:13 -52.335647 11.651338 BFGS: 2 17:04:13 -55.047530 10.044149 BFGS: 3 17:04:14 -57.066912 8.542068 BFGS: 4 17:04:14 -58.477458 7.191292 BFGS: 5 17:04:14 -59.452897 6.081378 BFGS: 6 17:04:14 -60.155031 5.211276 BFGS: 7 17:04:14 -60.693732 4.536864 BFGS: 8 17:04:14 -61.133482 4.009266 BFGS: 9 17:04:14 -61.510303 3.589161 BFGS: 10 17:04:15 -61.844467 3.248242 BFGS: 11 17:04:15 -62.147907 2.966950 BFGS: 12 17:04:15 -62.428192 2.732019 BFGS: 13 17:04:15 -62.690677 2.534615 BFGS: 14 17:04:16 -62.939707 2.369035 BFGS: 15 17:04:16 -63.179317 2.231758 BFGS: 16 17:04:16 -63.413575 2.120636 BFGS: 17 17:04:16 -63.646558 2.034011 BFGS: 18 17:04:16 -63.881624 1.969356 BFGS: 19 17:04:17 -64.115544 1.915024 BFGS: 20 17:04:17 -64.349294 1.870847 BFGS: 21 17:04:17 -64.583687 1.836181 BFGS: 22 17:04:17 -64.819506 1.810343 BFGS: 23 17:04:17 -65.057535 1.792686 BFGS: 24 17:04:17 -65.298562 1.782605 BFGS: 25 17:04:17 -65.543391 1.779543 BFGS: 26 17:04:17 -65.792843 1.782970 BFGS: 27 17:04:17 -66.047760 1.884550 BFGS: 28 17:04:17 -66.309007 2.008993 BFGS: 29 17:04:17 -66.577471 2.135943 BFGS: 30 17:04:17 -66.854059 2.264761 BFGS: 31 17:04:17 -67.139697 2.394566 BFGS: 32 17:04:17 -67.435322 2.524204 BFGS: 33 17:04:17 -67.741880 2.652199 BFGS: 34 17:04:18 -68.060328 2.776708 BFGS: 35 17:04:18 -68.391641 2.930322 BFGS: 36 17:04:18 -68.736851 3.138340 BFGS: 37 17:04:18 -69.097129 3.352425 BFGS: 38 17:04:18 -69.468077 3.568892 BFGS: 39 17:04:18 -69.839197 3.780789 BFGS: 40 17:04:18 -70.208020 3.986145 BFGS: 41 17:04:18 -70.572074 4.182967 BFGS: 42 17:04:18 -70.929185 4.369068 BFGS: 43 17:04:18 -71.278196 4.541273 BFGS: 44 17:04:18 -71.620343 4.693112 BFGS: 45 17:04:18 -71.959621 4.810795 BFGS: 46 17:04:18 -72.297936 4.871171 BFGS: 47 17:04:18 -72.627068 4.845458 BFGS: 48 17:04:18 -72.937792 4.703477 BFGS: 49 17:04:18 -73.240462 4.421711 BFGS: 50 17:04:18 -73.544450 4.004929 BFGS: 51 17:04:19 -73.852671 3.490097 BFGS: 52 17:04:19 -74.152651 2.932236 BFGS: 53 17:04:19 -74.414269 2.928251 BFGS: 54 17:04:19 -74.616697 2.976880 BFGS: 55 17:04:19 -74.772402 3.000043 BFGS: 56 17:04:19 -74.902200 3.004544 BFGS: 57 17:04:19 -75.017234 2.996613 BFGS: 58 17:04:19 -75.122863 2.979287 BFGS: 59 17:04:19 -75.222631 2.954030 BFGS: 60 17:04:19 -75.319634 2.921660 BFGS: 61 17:04:19 -75.416668 2.882798 BFGS: 62 17:04:19 -75.509580 2.841151 BFGS: 63 17:04:19 -75.601149 2.797504 BFGS: 64 17:04:19 -75.693059 2.752364 BFGS: 65 17:04:19 -75.786157 2.706126 BFGS: 66 17:04:19 -75.880817 2.659108 BFGS: 67 17:04:19 -75.977167 2.611575 BFGS: 68 17:04:19 -76.075199 2.563753 BFGS: 69 17:04:19 -76.174845 2.515839 BFGS: 70 17:04:20 -76.276006 2.468005 BFGS: 71 17:04:20 -76.378568 2.420389 BFGS: 72 17:04:20 -76.482411 2.373094 BFGS: 73 17:04:20 -76.587410 2.326183 BFGS: 74 17:04:21 -76.693434 2.279674 BFGS: 75 17:04:21 -76.800355 2.233549 BFGS: 76 17:04:21 -76.908049 2.187763 BFGS: 77 17:04:21 -77.016406 2.142260 BFGS: 78 17:04:21 -77.125335 2.096988 BFGS: 79 17:04:21 -77.234763 2.051899 BFGS: 80 17:04:22 -77.344626 2.006953 BFGS: 81 17:04:22 -77.454864 1.962107 BFGS: 82 17:04:22 -77.565407 1.917312 BFGS: 83 17:04:22 -77.676173 1.872511 BFGS: 84 17:04:22 -77.787059 1.827634 BFGS: 85 17:04:22 -77.897944 1.782594 BFGS: 86 17:04:22 -78.008684 1.737293 BFGS: 87 17:04:22 -78.119114 1.712907 BFGS: 88 17:04:23 -78.229049 1.746902 BFGS: 89 17:04:23 -78.338293 1.777608 BFGS: 90 17:04:23 -78.446637 1.804338 BFGS: 91 17:04:23 -78.553869 1.826354 BFGS: 92 17:04:23 -78.659782 1.842884 BFGS: 93 17:04:23 -78.764176 1.853136 BFGS: 94 17:04:23 -78.866866 1.856319 BFGS: 95 17:04:23 -78.967681 1.851667 BFGS: 96 17:04:23 -79.066466 1.838465 BFGS: 97 17:04:23 -79.163072 1.816075 BFGS: 98 17:04:23 -79.257356 1.783959 BFGS: 99 17:04:23 -79.349161 1.741702 BFGS: 100 17:04:23 -79.438312 1.689027 BFGS: 101 17:04:23 -79.524602 1.625807 BFGS: 102 17:04:23 -79.607783 1.552066 BFGS: 103 17:04:24 -79.687560 1.467980 BFGS: 104 17:04:24 -79.763596 1.373860 BFGS: 105 17:04:24 -79.835509 1.270141 BFGS: 106 17:04:24 -79.902889 1.157353 BFGS: 107 17:04:24 -79.965312 1.036099 BFGS: 108 17:04:24 -80.022358 0.907026 BFGS: 109 17:04:24 -80.073638 0.770790 BFGS: 110 17:04:24 -80.118825 0.669647 BFGS: 111 17:04:24 -80.157712 0.628967 BFGS: 112 17:04:24 -80.190299 0.588955 BFGS: 113 17:04:24 -80.217009 0.549593 BFGS: 114 17:04:24 -80.239258 0.510705 BFGS: 115 17:04:24 -80.259274 0.482917 BFGS: 116 17:04:24 -80.278605 0.565324 BFGS: 117 17:04:25 -80.300111 0.619887 BFGS: 118 17:04:25 -80.323675 0.656409 BFGS: 119 17:04:25 -80.348752 0.680244 BFGS: 120 17:04:25 -80.374811 0.694553 BFGS: 121 17:04:25 -80.401377 0.701437 BFGS: 122 17:04:25 -80.428032 0.702430 BFGS: 123 17:04:25 -80.454416 0.698722 BFGS: 124 17:04:25 -80.480226 0.691258 BFGS: 125 17:04:25 -80.505223 0.680789 BFGS: 126 17:04:25 -80.529223 0.667907 BFGS: 127 17:04:25 -80.552093 0.653076 BFGS: 128 17:04:25 -80.573741 0.636655 BFGS: 129 17:04:25 -80.594111 0.618917 BFGS: 130 17:04:25 -80.613174 0.600072 BFGS: 131 17:04:25 -80.630919 0.580276 BFGS: 132 17:04:25 -80.647356 0.559647 BFGS: 133 17:04:25 -80.662502 0.538268 BFGS: 134 17:04:25 -80.676386 0.516197 BFGS: 135 17:04:25 -80.689039 0.493463 BFGS: 136 17:04:25 -80.700483 0.470017 BFGS: 137 17:04:25 -80.710706 0.445593 BFGS: 138 17:04:25 -80.719634 0.419396 BFGS: 139 17:04:26 -80.727128 0.421117 BFGS: 140 17:04:26 -80.733104 0.431228 BFGS: 141 17:04:26 -80.738258 0.446980 BFGS: 142 17:04:26 -80.743539 0.448597 BFGS: 143 17:04:26 -80.755662 0.429562 BFGS: 144 17:04:26 -80.765760 0.395755 BFGS: 145 17:04:26 -80.777410 0.348292 BFGS: 146 17:04:26 -80.788798 0.294092 BFGS: 147 17:04:26 -80.793538 0.268222 BFGS: 148 17:04:26 -80.795022 0.263685 BFGS: 149 17:04:26 -80.795494 0.266135 BFGS: 150 17:04:26 -80.795724 0.268984 BFGS: 151 17:04:26 -80.795919 0.271337 BFGS: 152 17:04:26 -80.796159 0.273033 BFGS: 153 17:04:26 -80.796378 0.272995 BFGS: 154 17:04:26 -80.796496 0.271601 BFGS: 155 17:04:26 -80.796553 0.270219 BFGS: 156 17:04:26 -80.796580 0.269088 BFGS: 157 17:04:26 -80.796590 0.268522 BFGS: 158 17:04:26 -80.796594 0.267962 BFGS: 159 17:04:26 -80.796594 0.267955 BFGS: 160 17:04:27 -80.796596 0.267869 BFGS: 161 17:04:27 -80.796597 0.267798 BFGS: 162 17:04:27 -80.796604 0.267637 BFGS: 163 17:04:27 -80.796618 0.267386 BFGS: 164 17:04:27 -80.796658 0.266919 BFGS: 165 17:04:27 -80.796759 0.266063 BFGS: 166 17:04:27 -80.797024 0.264385 BFGS: 167 17:04:27 -80.797704 0.260958 BFGS: 168 17:04:27 -80.799428 0.253724 BFGS: 169 17:04:27 -80.803631 0.238753 BFGS: 170 17:04:27 -80.811608 0.215674 BFGS: 171 17:04:27 -80.819423 0.198320 BFGS: 172 17:04:27 -80.826340 0.186352 BFGS: 173 17:04:27 -80.832821 0.176998 BFGS: 174 17:04:27 -80.839025 0.168853 BFGS: 175 17:04:27 -80.845018 0.161170 BFGS: 176 17:04:27 -80.850826 0.153600 BFGS: 177 17:04:27 -80.856455 0.146006 BFGS: 178 17:04:28 -80.861899 0.138343 BFGS: 179 17:04:28 -80.867144 0.130604 BFGS: 180 17:04:28 -80.872174 0.122796 BFGS: 181 17:04:28 -80.876972 0.114934 BFGS: 182 17:04:28 -80.881524 0.107951 BFGS: 183 17:04:28 -80.885814 0.100796 BFGS: 184 17:04:28 -80.889829 0.093449 BFGS: 185 17:04:28 -80.893559 0.085946 BFGS: 186 17:04:28 -80.896993 0.078319 BFGS: 187 17:04:28 -80.900123 0.070599 BFGS: 188 17:04:28 -80.902943 0.062815 BFGS: 189 17:04:28 -80.905449 0.054997 BFGS: 190 17:04:28 -80.907636 0.047171 BFGS: 191 17:04:28 -80.909503 0.039365 BFGS: 192 17:04:28 -80.911049 0.031608 BFGS: 193 17:04:28 -80.912275 0.023930 BFGS: 194 17:04:28 -80.913181 0.016371 BFGS: 195 17:04:28 -80.913770 0.008987 BFGS: 196 17:04:28 -80.914045 0.002953 BFGS: 197 17:04:29 -80.914068 0.000972 BFGS: 198 17:04:29 -80.914068 0.000655 BFGS: 199 17:04:29 -80.914069 0.000365 BFGS: 200 17:04:29 -80.914069 0.000337 BFGS: 201 17:04:29 -80.914069 0.000124 BFGS: 202 17:04:29 -80.914069 0.000026 BFGS: 203 17:04:29 -80.914069 0.000001 BFGS: 204 17:04:29 -80.914069 0.000000 BFGS: 205 17:04:29 -80.914069 0.000000 BFGS: 206 17:04:29 -80.914069 0.000000 Minimization converged after 206 steps. Maximum force component: 1.9361057271294335e-09 eV/Angstrom Maximum stress component: 1.91626589387896e-10 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'] basis = [[1.21645750e-35 3.00941064e-01 3.10470848e-32] [4.64308789e-37 6.99058936e-01 1.12898490e-31] [1.23785459e-35 8.00941064e-01 5.00000000e-01] [0.00000000e+00 1.99058936e-01 5.00000000e-01] [5.00000000e-01 3.00941064e-01 5.00000000e-01] [5.00000000e-01 6.99058936e-01 5.00000000e-01] [5.00000000e-01 8.00941064e-01 3.38695471e-32] [5.00000000e-01 1.99058936e-01 2.82246226e-33] [3.18794907e-01 1.00000000e+00 0.00000000e+00] [6.81205093e-01 1.00000000e+00 4.40222634e-36] [3.18794907e-01 5.00000000e-01 5.00000000e-01] [6.81205093e-01 5.00000000e-01 5.00000000e-01] [8.18794907e-01 1.00000000e+00 5.00000000e-01] [1.81205093e-01 1.00000000e+00 5.00000000e-01] [8.18794907e-01 5.00000000e-01 0.00000000e+00] [1.81205093e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[7.513172432434509, -5.0808283816436305e-53, -6.305591504888011e-37], [-1.396406807905939e-53, 9.721841325757394, -3.193265513438165e-16], [2.837989902304329e-37, -5.4229157068898873e-17, 4.367091753922916]]) forces = [[-2.78095963e-63 1.93610573e-09 -6.35941318e-26] [ 2.78095263e-63 -1.93610573e-09 6.35940241e-26] [-2.78095263e-63 1.93610573e-09 -6.35940241e-26] [ 2.78095263e-63 -1.93610573e-09 6.35940241e-26] [-7.23492188e-34 1.93610573e-09 -6.35941318e-26] [ 2.78095263e-63 -1.93610573e-09 6.35940241e-26] [-2.78095613e-63 1.93610573e-09 -6.35940779e-26] [ 2.78095263e-63 -1.93610573e-09 6.35940241e-26] [ 1.39642794e-09 -9.44342852e-63 -1.17198217e-46] [-1.39642794e-09 9.44342852e-63 1.17198217e-46] [ 1.39642794e-09 -9.44342852e-63 -1.17198217e-46] [-1.39642794e-09 9.44342852e-63 1.17198217e-46] [ 1.39642794e-09 6.68425968e-49 -5.38285618e-32] [-1.39642794e-09 9.44342852e-63 1.17198217e-46] [ 1.39642794e-09 -9.44342852e-63 -1.17198217e-46] [-1.39642794e-09 9.44342852e-63 1.17198217e-46]] stress = [ 5.82309129e-12 -7.28114038e-13 -1.91626589e-10 -4.88083822e-27 9.39171263e-35 2.11857088e-51] energy per atom = -5.057129317368709 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0