element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 16:19:23 -71.915404 1.2838 BFGS: 1 16:19:23 -72.024855 0.6888 BFGS: 2 16:19:23 -72.077389 0.4660 BFGS: 3 16:19:23 -72.088027 0.4817 BFGS: 4 16:19:23 -72.142325 0.5308 BFGS: 5 16:19:23 -72.190798 0.5544 BFGS: 6 16:19:23 -72.236936 0.5573 BFGS: 7 16:19:23 -72.281502 0.5799 BFGS: 8 16:19:23 -72.325153 0.5726 BFGS: 9 16:19:23 -72.368376 0.5680 BFGS: 10 16:19:23 -72.411117 0.6032 BFGS: 11 16:19:23 -72.452835 0.6190 BFGS: 12 16:19:23 -72.492882 0.6208 BFGS: 13 16:19:23 -72.530888 0.6154 BFGS: 14 16:19:23 -72.567005 0.6098 BFGS: 15 16:19:23 -72.601965 0.6095 BFGS: 16 16:19:23 -72.636971 0.6158 BFGS: 17 16:19:23 -72.674336 0.6219 BFGS: 18 16:19:23 -72.716811 0.6242 BFGS: 19 16:19:23 -72.767731 0.6771 BFGS: 20 16:19:23 -72.831872 0.7374 BFGS: 21 16:19:23 -72.916793 0.8063 BFGS: 22 16:19:23 -73.034497 0.9247 BFGS: 23 16:19:23 -73.202632 1.1470 BFGS: 24 16:19:23 -73.443252 1.3970 BFGS: 25 16:19:23 -73.777125 1.6588 BFGS: 26 16:19:23 -74.214449 1.8990 BFGS: 27 16:19:23 -74.746001 2.0688 BFGS: 28 16:19:23 -75.302022 2.1161 BFGS: 29 16:19:23 -75.824514 2.0358 BFGS: 30 16:19:23 -76.275584 1.8131 BFGS: 31 16:19:23 -76.685301 1.8969 BFGS: 32 16:19:23 -77.048372 2.2058 BFGS: 33 16:19:23 -77.379403 2.4939 BFGS: 34 16:19:23 -77.695846 2.7471 BFGS: 35 16:19:23 -78.005307 2.9598 BFGS: 36 16:19:23 -78.312551 3.1269 BFGS: 37 16:19:23 -78.624043 3.2430 BFGS: 38 16:19:23 -78.947326 3.3029 BFGS: 39 16:19:23 -79.289011 3.3016 BFGS: 40 16:19:23 -79.653172 3.2337 BFGS: 41 16:19:23 -80.040457 3.0945 BFGS: 42 16:19:23 -80.447773 2.8800 BFGS: 43 16:19:23 -80.868484 2.5884 BFGS: 44 16:19:23 -81.293194 2.2220 BFGS: 45 16:19:23 -81.711202 1.8836 BFGS: 46 16:19:23 -82.103721 1.7159 BFGS: 47 16:19:23 -82.436111 1.5296 BFGS: 48 16:19:23 -82.729456 1.3357 BFGS: 49 16:19:23 -82.995433 1.1423 BFGS: 50 16:19:23 -83.238486 1.1112 BFGS: 51 16:19:23 -83.459088 1.2274 BFGS: 52 16:19:23 -83.656218 1.3620 BFGS: 53 16:19:23 -83.829074 1.5036 BFGS: 54 16:19:23 -83.978322 1.6399 BFGS: 55 16:19:23 -84.096219 1.7454 BFGS: 56 16:19:23 -84.192302 1.8112 BFGS: 57 16:19:23 -84.274511 1.8355 BFGS: 58 16:19:23 -84.348140 1.8219 BFGS: 59 16:19:23 -84.416261 1.7759 BFGS: 60 16:19:23 -84.480457 1.7034 BFGS: 61 16:19:23 -84.541423 1.6093 BFGS: 62 16:19:23 -84.599362 1.4976 BFGS: 63 16:19:23 -84.654221 1.3718 BFGS: 64 16:19:23 -84.705841 1.2347 BFGS: 65 16:19:23 -84.754049 1.0893 BFGS: 66 16:19:23 -84.798716 0.9495 BFGS: 67 16:19:23 -84.839797 0.9824 BFGS: 68 16:19:23 -84.877356 1.0106 BFGS: 69 16:19:23 -84.911588 1.0332 BFGS: 70 16:19:23 -84.942837 1.0492 BFGS: 71 16:19:23 -84.971621 1.0573 BFGS: 72 16:19:23 -84.998667 1.0557 BFGS: 73 16:19:23 -85.024944 1.0422 BFGS: 74 16:19:23 -85.051670 1.0138 BFGS: 75 16:19:23 -85.080286 0.9665 BFGS: 76 16:19:23 -85.112400 0.8940 BFGS: 77 16:19:23 -85.146485 0.7967 BFGS: 78 16:19:23 -85.177170 0.6970 BFGS: 79 16:19:23 -85.204589 0.6076 BFGS: 80 16:19:23 -85.227413 0.5469 BFGS: 81 16:19:23 -85.238017 0.5547 BFGS: 82 16:19:23 -85.250719 0.5875 BFGS: 83 16:19:23 -85.264079 0.6191 BFGS: 84 16:19:23 -85.287034 0.6504 BFGS: 85 16:19:23 -85.305335 0.6494 BFGS: 86 16:19:23 -85.319605 0.6311 BFGS: 87 16:19:23 -85.330781 0.6028 BFGS: 88 16:19:23 -85.338983 0.5702 BFGS: 89 16:19:23 -85.344542 0.5550 BFGS: 90 16:19:23 -85.352937 0.5485 BFGS: 91 16:19:23 -85.357922 0.5650 BFGS: 92 16:19:23 -85.360910 0.5924 BFGS: 93 16:19:23 -85.362512 0.6159 BFGS: 94 16:19:23 -85.363651 0.6386 BFGS: 95 16:19:23 -85.364428 0.6538 BFGS: 96 16:19:23 -85.365165 0.6653 BFGS: 97 16:19:23 -85.365835 0.6704 BFGS: 98 16:19:23 -85.366860 0.6728 BFGS: 99 16:19:23 -85.368531 0.6731 BFGS: 100 16:19:23 -85.371090 0.6716 BFGS: 101 16:19:23 -85.373643 0.6674 BFGS: 102 16:19:23 -85.375024 0.6612 BFGS: 103 16:19:23 -85.375478 0.6575 BFGS: 104 16:19:23 -85.375685 0.6558 BFGS: 105 16:19:23 -85.375828 0.6545 BFGS: 106 16:19:23 -85.375924 0.6536 BFGS: 107 16:19:23 -85.376005 0.6531 BFGS: 108 16:19:23 -85.376077 0.6532 BFGS: 109 16:19:23 -85.376165 0.6539 BFGS: 110 16:19:23 -85.376286 0.6554 BFGS: 111 16:19:23 -85.376493 0.6577 BFGS: 112 16:19:23 -85.376904 0.6611 BFGS: 113 16:19:23 -85.377843 0.6659 BFGS: 114 16:19:23 -85.379670 0.6710 BFGS: 115 16:19:23 -85.381720 0.6740 BFGS: 116 16:19:23 -85.383981 0.6758 BFGS: 117 16:19:23 -85.386397 0.6770 BFGS: 118 16:19:23 -85.388924 0.6778 BFGS: 119 16:19:23 -85.391529 0.6783 BFGS: 120 16:19:23 -85.394188 0.6786 BFGS: 121 16:19:23 -85.396882 0.6787 BFGS: 122 16:19:23 -85.399598 0.6787 BFGS: 123 16:19:23 -85.402328 0.6785 BFGS: 124 16:19:23 -85.405067 0.6783 BFGS: 125 16:19:23 -85.407813 0.6778 BFGS: 126 16:19:23 -85.410562 0.6773 BFGS: 127 16:19:23 -85.413313 0.6767 BFGS: 128 16:19:23 -85.416064 0.6759 BFGS: 129 16:19:23 -85.418813 0.6750 BFGS: 130 16:19:23 -85.421557 0.6740 BFGS: 131 16:19:23 -85.424297 0.6729 BFGS: 132 16:19:23 -85.427029 0.6717 BFGS: 133 16:19:23 -85.429753 0.6704 BFGS: 134 16:19:23 -85.432467 0.6690 BFGS: 135 16:19:23 -85.435170 0.6674 BFGS: 136 16:19:23 -85.437860 0.6657 BFGS: 137 16:19:23 -85.440535 0.6640 BFGS: 138 16:19:23 -85.443195 0.6621 BFGS: 139 16:19:23 -85.445838 0.6600 BFGS: 140 16:19:23 -85.448464 0.6579 BFGS: 141 16:19:23 -85.451071 0.6556 BFGS: 142 16:19:23 -85.453658 0.6532 BFGS: 143 16:19:23 -85.456224 0.6507 BFGS: 144 16:19:23 -85.458768 0.6481 BFGS: 145 16:19:23 -85.461291 0.6453 BFGS: 146 16:19:23 -85.463791 0.6425 BFGS: 147 16:19:23 -85.466269 0.6395 BFGS: 148 16:19:23 -85.468723 0.6363 BFGS: 149 16:19:23 -85.471155 0.6330 BFGS: 150 16:19:23 -85.473564 0.6296 BFGS: 151 16:19:23 -85.475951 0.6261 BFGS: 152 16:19:23 -85.478317 0.6225 BFGS: 153 16:19:23 -85.480662 0.6233 BFGS: 154 16:19:23 -85.482988 0.6330 BFGS: 155 16:19:23 -85.485296 0.6426 BFGS: 156 16:19:23 -85.487589 0.6522 BFGS: 157 16:19:23 -85.489868 0.6617 BFGS: 158 16:19:23 -85.492136 0.6711 BFGS: 159 16:19:23 -85.494397 0.6804 BFGS: 160 16:19:23 -85.496652 0.6896 BFGS: 161 16:19:23 -85.498906 0.6987 BFGS: 162 16:19:23 -85.501163 0.7076 BFGS: 163 16:19:23 -85.503427 0.7163 BFGS: 164 16:19:23 -85.505703 0.7249 BFGS: 165 16:19:23 -85.507996 0.7333 BFGS: 166 16:19:23 -85.510311 0.7416 BFGS: 167 16:19:23 -85.512654 0.7496 BFGS: 168 16:19:23 -85.515032 0.7573 BFGS: 169 16:19:23 -85.517450 0.7649 BFGS: 170 16:19:23 -85.519914 0.7721 BFGS: 171 16:19:23 -85.522432 0.7792 BFGS: 172 16:19:23 -85.525009 0.7859 BFGS: 173 16:19:23 -85.527654 0.7923 BFGS: 174 16:19:23 -85.530371 0.7984 BFGS: 175 16:19:23 -85.533169 0.8041 BFGS: 176 16:19:23 -85.536054 0.8095 BFGS: 177 16:19:23 -85.539032 0.8145 BFGS: 178 16:19:23 -85.542110 0.8191 BFGS: 179 16:19:24 -85.545294 0.8234 BFGS: 180 16:19:24 -85.548590 0.8272 BFGS: 181 16:19:24 -85.552004 0.8306 BFGS: 182 16:19:24 -85.555542 0.8335 BFGS: 183 16:19:24 -85.559209 0.8360 BFGS: 184 16:19:24 -85.563010 0.8380 BFGS: 185 16:19:24 -85.566951 0.8395 BFGS: 186 16:19:24 -85.571035 0.8406 BFGS: 187 16:19:24 -85.575269 0.8411 BFGS: 188 16:19:24 -85.579654 0.8410 BFGS: 189 16:19:24 -85.584197 0.8405 BFGS: 190 16:19:24 -85.588899 0.8393 BFGS: 191 16:19:24 -85.593765 0.8376 BFGS: 192 16:19:24 -85.598798 0.8352 BFGS: 193 16:19:24 -85.604001 0.8323 BFGS: 194 16:19:24 -85.609375 0.8287 BFGS: 195 16:19:24 -85.614923 0.8245 BFGS: 196 16:19:24 -85.620648 0.8196 BFGS: 197 16:19:24 -85.626549 0.8140 BFGS: 198 16:19:24 -85.632627 0.8077 BFGS: 199 16:19:24 -85.638884 0.8006 BFGS: 200 16:19:24 -85.645318 0.7928 BFGS: 201 16:19:24 -85.651928 0.7842 BFGS: 202 16:19:24 -85.658712 0.7748 BFGS: 203 16:19:24 -85.665668 0.7645 BFGS: 204 16:19:24 -85.672791 0.7534 BFGS: 205 16:19:24 -85.680076 0.7413 BFGS: 206 16:19:24 -85.687517 0.7283 BFGS: 207 16:19:24 -85.695107 0.7144 BFGS: 208 16:19:24 -85.702835 0.6994 BFGS: 209 16:19:24 -85.710690 0.6834 BFGS: 210 16:19:24 -85.718659 0.6663 BFGS: 211 16:19:24 -85.726727 0.6480 BFGS: 212 16:19:24 -85.734876 0.6286 BFGS: 213 16:19:24 -85.743084 0.6079 BFGS: 214 16:19:24 -85.751328 0.5860 BFGS: 215 16:19:24 -85.759582 0.5627 BFGS: 216 16:19:24 -85.767813 0.5380 BFGS: 217 16:19:24 -85.775989 0.5118 BFGS: 218 16:19:24 -85.784070 0.4840 BFGS: 219 16:19:24 -85.792012 0.4546 BFGS: 220 16:19:24 -85.799766 0.4233 BFGS: 221 16:19:24 -85.807274 0.3902 BFGS: 222 16:19:24 -85.814474 0.3549 BFGS: 223 16:19:24 -85.821292 0.3172 BFGS: 224 16:19:24 -85.827641 0.2770 BFGS: 225 16:19:24 -85.833418 0.2335 BFGS: 226 16:19:24 -85.838494 0.1862 BFGS: 227 16:19:24 -85.842695 0.1338 BFGS: 228 16:19:24 -85.845748 0.0731 BFGS: 229 16:19:24 -85.847013 0.0356 BFGS: 230 16:19:24 -85.847200 0.0326 BFGS: 231 16:19:24 -85.847721 0.0196 BFGS: 232 16:19:24 -85.847972 0.0093 BFGS: 233 16:19:24 -85.848011 0.0030 BFGS: 234 16:19:24 -85.848012 0.0020 BFGS: 235 16:19:24 -85.848013 0.0008 BFGS: 236 16:19:24 -85.848013 0.0006 BFGS: 237 16:19:24 -85.848013 0.0002 BFGS: 238 16:19:24 -85.848013 0.0001 BFGS: 239 16:19:24 -85.848013 0.0000 BFGS: 240 16:19:24 -85.848013 0.0000 BFGS: 241 16:19:24 -85.848013 0.0000 BFGS: 242 16:19:24 -85.848013 0.0000 BFGS: 243 16:19:24 -85.848013 0.0000 BFGS: 244 16:19:24 -85.848013 0.0000 BFGS: 245 16:19:24 -85.848013 0.0000 BFGS: 246 16:19:24 -85.848013 0.0000 Minimization converged after 246 steps. Maximum force component: 3.817963400293278e-09 eV/Angstrom Maximum stress component: 5.55175319319943e-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'] basis = [[9.40472619e-01 0.00000000e+00 8.82687652e-01] [5.95273807e-02 9.49788840e-32 1.17312348e-01] [4.40472619e-01 5.00000000e-01 8.82687652e-01] [5.59527381e-01 5.00000000e-01 1.17312348e-01] [4.95232051e-01 0.00000000e+00 6.70605553e-01] [5.04767949e-01 0.00000000e+00 3.29394447e-01] [9.95232051e-01 5.00000000e-01 6.70605553e-01] [4.76794928e-03 5.00000000e-01 3.29394447e-01] [7.27521393e-01 0.00000000e+00 1.06783997e-01] [2.72478607e-01 0.00000000e+00 8.93216003e-01] [2.27521393e-01 5.00000000e-01 1.06783997e-01] [7.72478607e-01 5.00000000e-01 8.93216003e-01] [2.93072009e-01 0.00000000e+00 5.51361375e-01] [7.06927991e-01 0.00000000e+00 4.48638625e-01] [7.93072009e-01 5.00000000e-01 5.51361375e-01] [2.06927991e-01 5.00000000e-01 4.48638625e-01]] cellpar = Cell([[10.1541969454015, -3.3656662979335136e-16, 4.29079930174798], [8.477156737723333e-17, 3.8121613388268356, -3.02216261308668e-17], [-1.3168819743130395, -3.5420489408868944e-17, 7.092588991328935]]) forces = [[ 3.04850728e-09 -7.83060866e-26 -9.11494151e-10] [-3.04850728e-09 7.83060866e-26 9.11494151e-10] [ 3.04850728e-09 -7.83060866e-26 -9.11494151e-10] [-3.04850728e-09 7.83060866e-26 9.11494151e-10] [-6.87678497e-10 -1.96771401e-26 3.81796340e-09] [ 6.87678497e-10 1.96771401e-26 -3.81796340e-09] [-6.87678497e-10 -1.96771871e-26 3.81796340e-09] [ 6.87678497e-10 1.96771401e-26 -3.81796340e-09] [-2.26144958e-09 3.53267491e-26 2.87817240e-09] [ 2.26144958e-09 -3.53267491e-26 -2.87817240e-09] [-2.26144958e-09 3.53267491e-26 2.87817240e-09] [ 2.26144958e-09 -3.53267491e-26 -2.87817240e-09] [-2.42020833e-10 4.96376767e-27 1.93562916e-10] [ 2.42020833e-10 -4.96367369e-27 -1.93562916e-10] [-2.42020833e-10 4.96367369e-27 1.93562916e-10] [ 2.42020833e-10 -4.96367369e-27 -1.93562916e-10]] stress = [-5.55175319e-11 5.04026661e-12 -2.89187033e-11 1.59285793e-27 -1.48890039e-11 9.18059917e-28] energy per atom = -5.365500832399531 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0