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 16:53:21 -49.175749 13.4116 BFGS: 1 16:53:21 -52.335647 11.6513 BFGS: 2 16:53:21 -55.047530 10.0441 BFGS: 3 16:53:21 -57.066912 8.5421 BFGS: 4 16:53:21 -58.477458 7.1913 BFGS: 5 16:53:21 -59.452897 6.0814 BFGS: 6 16:53:21 -60.155031 5.2113 BFGS: 7 16:53:21 -60.693732 4.5369 BFGS: 8 16:53:21 -61.133482 4.0093 BFGS: 9 16:53:21 -61.510303 3.5892 BFGS: 10 16:53:21 -61.844467 3.2482 BFGS: 11 16:53:21 -62.147907 2.9669 BFGS: 12 16:53:21 -62.428192 2.7320 BFGS: 13 16:53:21 -62.690677 2.5346 BFGS: 14 16:53:21 -62.939707 2.3690 BFGS: 15 16:53:21 -63.179317 2.2318 BFGS: 16 16:53:21 -63.413575 2.1206 BFGS: 17 16:53:21 -63.646558 2.0340 BFGS: 18 16:53:21 -63.881624 1.9694 BFGS: 19 16:53:21 -64.115544 1.9150 BFGS: 20 16:53:21 -64.349294 1.8708 BFGS: 21 16:53:21 -64.583687 1.8362 BFGS: 22 16:53:21 -64.819506 1.8103 BFGS: 23 16:53:21 -65.057535 1.7927 BFGS: 24 16:53:21 -65.298562 1.7826 BFGS: 25 16:53:21 -65.543391 1.7795 BFGS: 26 16:53:21 -65.792843 1.7830 BFGS: 27 16:53:21 -66.047760 1.8845 BFGS: 28 16:53:21 -66.309007 2.0090 BFGS: 29 16:53:21 -66.577471 2.1359 BFGS: 30 16:53:21 -66.854059 2.2648 BFGS: 31 16:53:21 -67.139697 2.3946 BFGS: 32 16:53:21 -67.435322 2.5242 BFGS: 33 16:53:21 -67.741880 2.6522 BFGS: 34 16:53:21 -68.060328 2.7767 BFGS: 35 16:53:21 -68.391641 2.9303 BFGS: 36 16:53:21 -68.736851 3.1383 BFGS: 37 16:53:21 -69.097129 3.3524 BFGS: 38 16:53:21 -69.468077 3.5689 BFGS: 39 16:53:21 -69.839197 3.7808 BFGS: 40 16:53:21 -70.208020 3.9861 BFGS: 41 16:53:21 -70.572074 4.1830 BFGS: 42 16:53:21 -70.929185 4.3691 BFGS: 43 16:53:21 -71.278196 4.5413 BFGS: 44 16:53:21 -71.620343 4.6931 BFGS: 45 16:53:21 -71.959621 4.8108 BFGS: 46 16:53:21 -72.297936 4.8712 BFGS: 47 16:53:21 -72.627068 4.8455 BFGS: 48 16:53:21 -72.937792 4.7035 BFGS: 49 16:53:21 -73.240462 4.4217 BFGS: 50 16:53:21 -73.544450 4.0049 BFGS: 51 16:53:21 -73.852671 3.4901 BFGS: 52 16:53:21 -74.152651 2.9322 BFGS: 53 16:53:21 -74.414269 2.9283 BFGS: 54 16:53:21 -74.616697 2.9769 BFGS: 55 16:53:21 -74.772402 3.0000 BFGS: 56 16:53:21 -74.902200 3.0045 BFGS: 57 16:53:21 -75.017234 2.9966 BFGS: 58 16:53:21 -75.122863 2.9793 BFGS: 59 16:53:21 -75.222631 2.9540 BFGS: 60 16:53:21 -75.319634 2.9217 BFGS: 61 16:53:21 -75.416668 2.8828 BFGS: 62 16:53:21 -75.509580 2.8412 BFGS: 63 16:53:21 -75.601149 2.7975 BFGS: 64 16:53:21 -75.693059 2.7524 BFGS: 65 16:53:21 -75.786157 2.7061 BFGS: 66 16:53:21 -75.880817 2.6591 BFGS: 67 16:53:21 -75.977167 2.6116 BFGS: 68 16:53:21 -76.075199 2.5638 BFGS: 69 16:53:21 -76.174845 2.5158 BFGS: 70 16:53:21 -76.276006 2.4680 BFGS: 71 16:53:21 -76.378568 2.4204 BFGS: 72 16:53:21 -76.482411 2.3731 BFGS: 73 16:53:21 -76.587410 2.3262 BFGS: 74 16:53:21 -76.693434 2.2797 BFGS: 75 16:53:21 -76.800355 2.2335 BFGS: 76 16:53:21 -76.908049 2.1878 BFGS: 77 16:53:21 -77.016406 2.1423 BFGS: 78 16:53:21 -77.125335 2.0970 BFGS: 79 16:53:22 -77.234763 2.0519 BFGS: 80 16:53:22 -77.344626 2.0070 BFGS: 81 16:53:22 -77.454864 1.9621 BFGS: 82 16:53:22 -77.565407 1.9173 BFGS: 83 16:53:22 -77.676173 1.8725 BFGS: 84 16:53:22 -77.787059 1.8276 BFGS: 85 16:53:22 -77.897944 1.7826 BFGS: 86 16:53:22 -78.008684 1.7373 BFGS: 87 16:53:22 -78.119114 1.7129 BFGS: 88 16:53:22 -78.229049 1.7469 BFGS: 89 16:53:22 -78.338293 1.7776 BFGS: 90 16:53:22 -78.446637 1.8043 BFGS: 91 16:53:22 -78.553869 1.8264 BFGS: 92 16:53:22 -78.659782 1.8429 BFGS: 93 16:53:22 -78.764176 1.8531 BFGS: 94 16:53:22 -78.866866 1.8563 BFGS: 95 16:53:22 -78.967681 1.8517 BFGS: 96 16:53:22 -79.066466 1.8385 BFGS: 97 16:53:22 -79.163072 1.8161 BFGS: 98 16:53:22 -79.257356 1.7840 BFGS: 99 16:53:22 -79.349161 1.7417 BFGS: 100 16:53:22 -79.438312 1.6890 BFGS: 101 16:53:22 -79.524602 1.6258 BFGS: 102 16:53:22 -79.607783 1.5521 BFGS: 103 16:53:22 -79.687560 1.4680 BFGS: 104 16:53:22 -79.763596 1.3739 BFGS: 105 16:53:22 -79.835509 1.2701 BFGS: 106 16:53:22 -79.902889 1.1574 BFGS: 107 16:53:22 -79.965312 1.0361 BFGS: 108 16:53:22 -80.022358 0.9070 BFGS: 109 16:53:22 -80.073638 0.7708 BFGS: 110 16:53:22 -80.118825 0.6696 BFGS: 111 16:53:22 -80.157712 0.6290 BFGS: 112 16:53:22 -80.190299 0.5890 BFGS: 113 16:53:22 -80.217009 0.5496 BFGS: 114 16:53:22 -80.239258 0.5107 BFGS: 115 16:53:22 -80.259274 0.4829 BFGS: 116 16:53:22 -80.278605 0.5653 BFGS: 117 16:53:22 -80.300111 0.6199 BFGS: 118 16:53:22 -80.323675 0.6564 BFGS: 119 16:53:22 -80.348752 0.6802 BFGS: 120 16:53:22 -80.374811 0.6946 BFGS: 121 16:53:22 -80.401377 0.7014 BFGS: 122 16:53:22 -80.428032 0.7024 BFGS: 123 16:53:22 -80.454416 0.6987 BFGS: 124 16:53:22 -80.480226 0.6913 BFGS: 125 16:53:22 -80.505223 0.6808 BFGS: 126 16:53:22 -80.529223 0.6679 BFGS: 127 16:53:22 -80.552093 0.6531 BFGS: 128 16:53:22 -80.573741 0.6367 BFGS: 129 16:53:22 -80.594111 0.6189 BFGS: 130 16:53:22 -80.613174 0.6001 BFGS: 131 16:53:22 -80.630919 0.5803 BFGS: 132 16:53:22 -80.647356 0.5596 BFGS: 133 16:53:22 -80.662502 0.5383 BFGS: 134 16:53:22 -80.676386 0.5162 BFGS: 135 16:53:22 -80.689039 0.4935 BFGS: 136 16:53:22 -80.700483 0.4700 BFGS: 137 16:53:22 -80.710706 0.4456 BFGS: 138 16:53:22 -80.719634 0.4194 BFGS: 139 16:53:22 -80.727128 0.4211 BFGS: 140 16:53:22 -80.733104 0.4312 BFGS: 141 16:53:22 -80.738258 0.4470 BFGS: 142 16:53:22 -80.743539 0.4486 BFGS: 143 16:53:22 -80.755662 0.4296 BFGS: 144 16:53:22 -80.765760 0.3958 BFGS: 145 16:53:22 -80.777410 0.3483 BFGS: 146 16:53:22 -80.788798 0.2941 BFGS: 147 16:53:22 -80.793538 0.2682 BFGS: 148 16:53:22 -80.795022 0.2637 BFGS: 149 16:53:22 -80.795494 0.2661 BFGS: 150 16:53:22 -80.795724 0.2690 BFGS: 151 16:53:22 -80.795919 0.2713 BFGS: 152 16:53:22 -80.796159 0.2730 BFGS: 153 16:53:22 -80.796378 0.2730 BFGS: 154 16:53:22 -80.796496 0.2716 BFGS: 155 16:53:22 -80.796553 0.2702 BFGS: 156 16:53:22 -80.796580 0.2691 BFGS: 157 16:53:22 -80.796590 0.2685 BFGS: 158 16:53:22 -80.796594 0.2680 BFGS: 159 16:53:22 -80.796594 0.2680 BFGS: 160 16:53:22 -80.796596 0.2679 BFGS: 161 16:53:22 -80.796597 0.2678 BFGS: 162 16:53:22 -80.796604 0.2676 BFGS: 163 16:53:22 -80.796618 0.2674 BFGS: 164 16:53:22 -80.796658 0.2669 BFGS: 165 16:53:22 -80.796759 0.2661 BFGS: 166 16:53:22 -80.797024 0.2644 BFGS: 167 16:53:22 -80.797704 0.2610 BFGS: 168 16:53:22 -80.799428 0.2537 BFGS: 169 16:53:22 -80.803631 0.2388 BFGS: 170 16:53:22 -80.811608 0.2157 BFGS: 171 16:53:22 -80.819423 0.1983 BFGS: 172 16:53:22 -80.826340 0.1864 BFGS: 173 16:53:22 -80.832821 0.1770 BFGS: 174 16:53:22 -80.839025 0.1689 BFGS: 175 16:53:22 -80.845018 0.1612 BFGS: 176 16:53:22 -80.850826 0.1536 BFGS: 177 16:53:22 -80.856455 0.1460 BFGS: 178 16:53:22 -80.861899 0.1383 BFGS: 179 16:53:22 -80.867144 0.1306 BFGS: 180 16:53:22 -80.872174 0.1228 BFGS: 181 16:53:22 -80.876972 0.1149 BFGS: 182 16:53:22 -80.881524 0.1080 BFGS: 183 16:53:22 -80.885814 0.1008 BFGS: 184 16:53:22 -80.889829 0.0934 BFGS: 185 16:53:22 -80.893559 0.0859 BFGS: 186 16:53:22 -80.896993 0.0783 BFGS: 187 16:53:22 -80.900123 0.0706 BFGS: 188 16:53:22 -80.902943 0.0628 BFGS: 189 16:53:22 -80.905449 0.0550 BFGS: 190 16:53:22 -80.907636 0.0472 BFGS: 191 16:53:22 -80.909503 0.0394 BFGS: 192 16:53:22 -80.911049 0.0316 BFGS: 193 16:53:22 -80.912275 0.0239 BFGS: 194 16:53:22 -80.913181 0.0164 BFGS: 195 16:53:22 -80.913770 0.0090 BFGS: 196 16:53:22 -80.914045 0.0030 BFGS: 197 16:53:22 -80.914068 0.0010 BFGS: 198 16:53:22 -80.914068 0.0007 BFGS: 199 16:53:22 -80.914069 0.0004 BFGS: 200 16:53:22 -80.914069 0.0003 BFGS: 201 16:53:22 -80.914069 0.0001 BFGS: 202 16:53:22 -80.914069 0.0000 BFGS: 203 16:53:22 -80.914069 0.0000 BFGS: 204 16:53:22 -80.914069 0.0000 BFGS: 205 16:53:22 -80.914069 0.0000 BFGS: 206 16:53:22 -80.914069 0.0000 Minimization converged after 206 steps. Maximum force component: 1.936108218192345e-09 eV/Angstrom Maximum stress component: 1.916266622935985e-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 = [[0.00000000e+00 3.00941064e-01 0.00000000e+00] [0.00000000e+00 6.99058936e-01 0.00000000e+00] [0.00000000e+00 8.00941064e-01 5.00000000e-01] [2.93873588e-39 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 0.00000000e+00] [5.00000000e-01 1.99058936e-01 0.00000000e+00] [3.18794907e-01 1.00000000e+00 2.09237994e-36] [6.81205093e-01 1.00000000e+00 1.36357345e-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([[7.513172432434501, 1.2479533894602153e-52, -8.890233342290362e-37], [2.1544369072945464e-53, 9.721841325757396, 4.949109443320879e-17], [1.626141735211584e-36, -3.4202058025036836e-16, 4.367091753922918]]) forces = [[ 4.29044863e-63 1.93610822e-09 9.85584639e-27] [-4.29056890e-63 -1.93610822e-09 -9.85616937e-27] [ 4.29060898e-63 1.93610822e-09 9.85627702e-27] [-4.29068916e-63 -1.93610822e-09 -9.85649234e-27] [ 4.29044863e-63 1.93610822e-09 9.85584639e-27] [-4.29054885e-63 -1.93610822e-09 -9.85611554e-27] [ 4.29060898e-63 1.93610822e-09 9.85627702e-27] [-4.29068916e-63 -1.93610822e-09 -9.85649234e-27] [ 1.39643016e-09 2.31949920e-62 -1.65237655e-46] [-1.39643016e-09 -4.21572913e-48 5.38285618e-32] [ 1.39643016e-09 2.31949920e-62 -1.65237655e-46] [-1.39643016e-09 -4.21572913e-48 5.38285618e-32] [ 1.39643016e-09 2.31949920e-62 -1.65237655e-46] [-1.39643016e-09 -8.43145827e-48 1.07657124e-31] [ 1.39643016e-09 2.31949920e-62 -1.65237655e-46] [-1.39643016e-09 -8.43145827e-48 1.07657124e-31]] stress = [ 5.82303560e-12 -7.27960895e-13 -1.91626662e-10 2.24557350e-26 -2.62762116e-47 3.69787919e-63] energy per atom = -5.057129317368711 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0