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 16:27:48 -71.915404 1.283750 BFGS: 1 16:27:48 -72.024855 0.688796 BFGS: 2 16:27:48 -72.077389 0.465957 BFGS: 3 16:27:48 -72.088027 0.481746 BFGS: 4 16:27:48 -72.142325 0.530758 BFGS: 5 16:27:48 -72.190798 0.554393 BFGS: 6 16:27:48 -72.236936 0.557338 BFGS: 7 16:27:48 -72.281502 0.579855 BFGS: 8 16:27:48 -72.325153 0.572583 BFGS: 9 16:27:48 -72.368376 0.568034 BFGS: 10 16:27:48 -72.411117 0.603245 BFGS: 11 16:27:48 -72.452835 0.619018 BFGS: 12 16:27:48 -72.492882 0.620789 BFGS: 13 16:27:48 -72.530888 0.615425 BFGS: 14 16:27:48 -72.567005 0.609822 BFGS: 15 16:27:48 -72.601965 0.609473 BFGS: 16 16:27:48 -72.636971 0.615752 BFGS: 17 16:27:48 -72.674336 0.621901 BFGS: 18 16:27:48 -72.716811 0.624184 BFGS: 19 16:27:48 -72.767731 0.677121 BFGS: 20 16:27:48 -72.831872 0.737370 BFGS: 21 16:27:48 -72.916793 0.806265 BFGS: 22 16:27:48 -73.034497 0.924739 BFGS: 23 16:27:48 -73.202632 1.147016 BFGS: 24 16:27:48 -73.443252 1.396979 BFGS: 25 16:27:48 -73.777125 1.658826 BFGS: 26 16:27:48 -74.214449 1.898982 BFGS: 27 16:27:48 -74.746001 2.068821 BFGS: 28 16:27:48 -75.302022 2.116089 BFGS: 29 16:27:49 -75.824514 2.035773 BFGS: 30 16:27:49 -76.275584 1.813094 BFGS: 31 16:27:49 -76.685301 1.896935 BFGS: 32 16:27:49 -77.048372 2.205766 BFGS: 33 16:27:49 -77.379403 2.493929 BFGS: 34 16:27:49 -77.695846 2.747140 BFGS: 35 16:27:49 -78.005307 2.959844 BFGS: 36 16:27:49 -78.312551 3.126901 BFGS: 37 16:27:49 -78.624043 3.242986 BFGS: 38 16:27:49 -78.947326 3.302946 BFGS: 39 16:27:49 -79.289011 3.301588 BFGS: 40 16:27:49 -79.653172 3.233735 BFGS: 41 16:27:49 -80.040457 3.094529 BFGS: 42 16:27:49 -80.447773 2.880031 BFGS: 43 16:27:49 -80.868484 2.588373 BFGS: 44 16:27:49 -81.293194 2.221962 BFGS: 45 16:27:49 -81.711202 1.883586 BFGS: 46 16:27:50 -82.103721 1.715935 BFGS: 47 16:27:50 -82.436111 1.529622 BFGS: 48 16:27:50 -82.729456 1.335725 BFGS: 49 16:27:50 -82.995433 1.142327 BFGS: 50 16:27:50 -83.238486 1.111152 BFGS: 51 16:27:50 -83.459088 1.227368 BFGS: 52 16:27:50 -83.656218 1.361956 BFGS: 53 16:27:50 -83.829074 1.503590 BFGS: 54 16:27:50 -83.978322 1.639935 BFGS: 55 16:27:51 -84.096219 1.745395 BFGS: 56 16:27:51 -84.192302 1.811219 BFGS: 57 16:27:51 -84.274511 1.835546 BFGS: 58 16:27:51 -84.348140 1.821877 BFGS: 59 16:27:52 -84.416261 1.775935 BFGS: 60 16:27:52 -84.480457 1.703440 BFGS: 61 16:27:52 -84.541423 1.609307 BFGS: 62 16:27:52 -84.599362 1.497607 BFGS: 63 16:27:52 -84.654221 1.371756 BFGS: 64 16:27:52 -84.705841 1.234734 BFGS: 65 16:27:52 -84.754049 1.089268 BFGS: 66 16:27:52 -84.798716 0.949543 BFGS: 67 16:27:52 -84.839797 0.982415 BFGS: 68 16:27:52 -84.877356 1.010559 BFGS: 69 16:27:53 -84.911588 1.033170 BFGS: 70 16:27:53 -84.942837 1.049193 BFGS: 71 16:27:53 -84.971621 1.057273 BFGS: 72 16:27:53 -84.998667 1.055678 BFGS: 73 16:27:53 -85.024944 1.042172 BFGS: 74 16:27:53 -85.051670 1.013810 BFGS: 75 16:27:53 -85.080286 0.966522 BFGS: 76 16:27:53 -85.112400 0.893988 BFGS: 77 16:27:53 -85.146485 0.796722 BFGS: 78 16:27:54 -85.177170 0.697042 BFGS: 79 16:27:54 -85.204589 0.607581 BFGS: 80 16:27:54 -85.227413 0.546943 BFGS: 81 16:27:54 -85.238017 0.554661 BFGS: 82 16:27:54 -85.250719 0.587488 BFGS: 83 16:27:54 -85.264079 0.619082 BFGS: 84 16:27:54 -85.287034 0.650427 BFGS: 85 16:27:54 -85.305335 0.649373 BFGS: 86 16:27:54 -85.319605 0.631070 BFGS: 87 16:27:55 -85.330781 0.602752 BFGS: 88 16:27:55 -85.338983 0.570215 BFGS: 89 16:27:55 -85.344542 0.554951 BFGS: 90 16:27:55 -85.352937 0.548485 BFGS: 91 16:27:55 -85.357922 0.564985 BFGS: 92 16:27:55 -85.360910 0.592378 BFGS: 93 16:27:55 -85.362512 0.615884 BFGS: 94 16:27:55 -85.363651 0.638618 BFGS: 95 16:27:55 -85.364428 0.653793 BFGS: 96 16:27:56 -85.365165 0.665298 BFGS: 97 16:27:56 -85.365835 0.670399 BFGS: 98 16:27:56 -85.366860 0.672806 BFGS: 99 16:27:56 -85.368531 0.673073 BFGS: 100 16:27:56 -85.371090 0.671567 BFGS: 101 16:27:56 -85.373643 0.667408 BFGS: 102 16:27:56 -85.375024 0.661168 BFGS: 103 16:27:56 -85.375478 0.657483 BFGS: 104 16:27:56 -85.375685 0.655782 BFGS: 105 16:27:56 -85.375828 0.654507 BFGS: 106 16:27:56 -85.375924 0.653638 BFGS: 107 16:27:56 -85.376005 0.653114 BFGS: 108 16:27:56 -85.376077 0.653186 BFGS: 109 16:27:56 -85.376165 0.653945 BFGS: 110 16:27:57 -85.376286 0.655420 BFGS: 111 16:27:57 -85.376493 0.657734 BFGS: 112 16:27:57 -85.376904 0.661058 BFGS: 113 16:27:57 -85.377843 0.665882 BFGS: 114 16:27:57 -85.379670 0.671033 BFGS: 115 16:27:57 -85.381720 0.673989 BFGS: 116 16:27:57 -85.383981 0.675804 BFGS: 117 16:27:57 -85.386397 0.676982 BFGS: 118 16:27:57 -85.388924 0.677766 BFGS: 119 16:27:57 -85.391529 0.678278 BFGS: 120 16:27:57 -85.394188 0.678585 BFGS: 121 16:27:57 -85.396882 0.678722 BFGS: 122 16:27:57 -85.399598 0.678706 BFGS: 123 16:27:57 -85.402328 0.678549 BFGS: 124 16:27:57 -85.405067 0.678259 BFGS: 125 16:27:57 -85.407813 0.677846 BFGS: 126 16:27:58 -85.410562 0.677313 BFGS: 127 16:27:58 -85.413313 0.676665 BFGS: 128 16:27:58 -85.416064 0.675903 BFGS: 129 16:27:58 -85.418813 0.675028 BFGS: 130 16:27:58 -85.421557 0.674041 BFGS: 131 16:27:58 -85.424297 0.672942 BFGS: 132 16:27:58 -85.427029 0.671730 BFGS: 133 16:27:58 -85.429753 0.670405 BFGS: 134 16:27:58 -85.432467 0.668966 BFGS: 135 16:27:58 -85.435170 0.667412 BFGS: 136 16:27:58 -85.437860 0.665743 BFGS: 137 16:27:58 -85.440535 0.663957 BFGS: 138 16:27:58 -85.443195 0.662053 BFGS: 139 16:27:58 -85.445838 0.660031 BFGS: 140 16:27:58 -85.448464 0.657889 BFGS: 141 16:27:58 -85.451071 0.655626 BFGS: 142 16:27:58 -85.453658 0.653241 BFGS: 143 16:27:58 -85.456224 0.650733 BFGS: 144 16:27:59 -85.458768 0.648102 BFGS: 145 16:27:59 -85.461291 0.645345 BFGS: 146 16:27:59 -85.463791 0.642461 BFGS: 147 16:27:59 -85.466269 0.639451 BFGS: 148 16:27:59 -85.468723 0.636312 BFGS: 149 16:27:59 -85.471155 0.633045 BFGS: 150 16:27:59 -85.473564 0.629647 BFGS: 151 16:27:59 -85.475951 0.626118 BFGS: 152 16:27:59 -85.478317 0.622458 BFGS: 153 16:27:59 -85.480662 0.623281 BFGS: 154 16:27:59 -85.482988 0.632996 BFGS: 155 16:27:59 -85.485296 0.642647 BFGS: 156 16:27:59 -85.487589 0.652225 BFGS: 157 16:27:59 -85.489868 0.661720 BFGS: 158 16:27:59 -85.492136 0.671122 BFGS: 159 16:27:59 -85.494397 0.680420 BFGS: 160 16:27:59 -85.496652 0.689602 BFGS: 161 16:27:59 -85.498906 0.698657 BFGS: 162 16:27:59 -85.501163 0.707571 BFGS: 163 16:27:59 -85.503427 0.716332 BFGS: 164 16:27:59 -85.505703 0.724926 BFGS: 165 16:27:59 -85.507996 0.733338 BFGS: 166 16:27:59 -85.510311 0.741554 BFGS: 167 16:27:59 -85.512654 0.749559 BFGS: 168 16:27:59 -85.515032 0.757336 BFGS: 169 16:28:00 -85.517450 0.764872 BFGS: 170 16:28:00 -85.519914 0.772149 BFGS: 171 16:28:00 -85.522432 0.779151 BFGS: 172 16:28:00 -85.525009 0.785863 BFGS: 173 16:28:00 -85.527653 0.792268 BFGS: 174 16:28:00 -85.530371 0.798351 BFGS: 175 16:28:00 -85.533169 0.804095 BFGS: 176 16:28:00 -85.536054 0.809485 BFGS: 177 16:28:00 -85.539032 0.814505 BFGS: 178 16:28:00 -85.542110 0.819140 BFGS: 179 16:28:00 -85.545294 0.823375 BFGS: 180 16:28:00 -85.548590 0.827195 BFGS: 181 16:28:00 -85.552004 0.830584 BFGS: 182 16:28:00 -85.555542 0.833529 BFGS: 183 16:28:00 -85.559209 0.836014 BFGS: 184 16:28:00 -85.563010 0.838026 BFGS: 185 16:28:00 -85.566951 0.839548 BFGS: 186 16:28:00 -85.571035 0.840568 BFGS: 187 16:28:00 -85.575269 0.841068 BFGS: 188 16:28:00 -85.579654 0.841035 BFGS: 189 16:28:00 -85.584197 0.840453 BFGS: 190 16:28:00 -85.588899 0.839306 BFGS: 191 16:28:00 -85.593765 0.837577 BFGS: 192 16:28:00 -85.598798 0.835250 BFGS: 193 16:28:00 -85.604001 0.832306 BFGS: 194 16:28:00 -85.609375 0.828728 BFGS: 195 16:28:00 -85.614923 0.824497 BFGS: 196 16:28:00 -85.620648 0.819591 BFGS: 197 16:28:00 -85.626549 0.813991 BFGS: 198 16:28:00 -85.632627 0.807675 BFGS: 199 16:28:00 -85.638884 0.800619 BFGS: 200 16:28:01 -85.645318 0.792799 BFGS: 201 16:28:01 -85.651928 0.784190 BFGS: 202 16:28:01 -85.658712 0.774765 BFGS: 203 16:28:01 -85.665668 0.764495 BFGS: 204 16:28:01 -85.672791 0.753351 BFGS: 205 16:28:01 -85.680076 0.741302 BFGS: 206 16:28:01 -85.687517 0.728315 BFGS: 207 16:28:01 -85.695107 0.714354 BFGS: 208 16:28:01 -85.702835 0.699383 BFGS: 209 16:28:01 -85.710690 0.683363 BFGS: 210 16:28:01 -85.718659 0.666253 BFGS: 211 16:28:01 -85.726727 0.648008 BFGS: 212 16:28:01 -85.734876 0.628581 BFGS: 213 16:28:01 -85.743084 0.607922 BFGS: 214 16:28:01 -85.751328 0.585975 BFGS: 215 16:28:01 -85.759582 0.562680 BFGS: 216 16:28:01 -85.767813 0.537971 BFGS: 217 16:28:01 -85.775989 0.511773 BFGS: 218 16:28:01 -85.784070 0.484001 BFGS: 219 16:28:01 -85.792012 0.454555 BFGS: 220 16:28:01 -85.799766 0.423319 BFGS: 221 16:28:01 -85.807274 0.390151 BFGS: 222 16:28:01 -85.814474 0.354870 BFGS: 223 16:28:01 -85.821292 0.317243 BFGS: 224 16:28:01 -85.827641 0.276951 BFGS: 225 16:28:01 -85.833418 0.233531 BFGS: 226 16:28:01 -85.838494 0.186250 BFGS: 227 16:28:01 -85.842695 0.133781 BFGS: 228 16:28:01 -85.845748 0.073086 BFGS: 229 16:28:01 -85.847013 0.035617 BFGS: 230 16:28:01 -85.847200 0.032608 BFGS: 231 16:28:01 -85.847721 0.019585 BFGS: 232 16:28:01 -85.847972 0.009282 BFGS: 233 16:28:01 -85.848011 0.002977 BFGS: 234 16:28:01 -85.848012 0.002005 BFGS: 235 16:28:01 -85.848013 0.000797 BFGS: 236 16:28:01 -85.848013 0.000575 BFGS: 237 16:28:01 -85.848013 0.000185 BFGS: 238 16:28:01 -85.848013 0.000050 BFGS: 239 16:28:01 -85.848013 0.000018 BFGS: 240 16:28:01 -85.848013 0.000008 BFGS: 241 16:28:01 -85.848013 0.000001 BFGS: 242 16:28:01 -85.848013 0.000000 BFGS: 243 16:28:01 -85.848013 0.000000 BFGS: 244 16:28:01 -85.848013 0.000000 BFGS: 245 16:28:01 -85.848013 0.000000 BFGS: 246 16:28:01 -85.848013 0.000000 Minimization converged after 246 steps. Maximum force component: 3.817924372484515e-09 eV/Angstrom Maximum stress component: 5.551290941883408e-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 1.84299451e-31 8.82687652e-01] [5.95273807e-02 1.21249639e-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 1.61666186e-32 6.70605553e-01] [5.04767949e-01 4.84998557e-33 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 5.49665031e-32 8.93216003e-01] [2.27521393e-01 5.00000000e-01 1.06783997e-01] [7.72478607e-01 5.00000000e-01 8.93216003e-01] [2.93072009e-01 3.23332371e-33 5.51361375e-01] [7.06927991e-01 4.52665319e-32 4.48638625e-01] [7.93072009e-01 5.00000000e-01 5.51361375e-01] [2.06927991e-01 5.00000000e-01 4.48638625e-01]] cellpar = Cell([[10.154196902289971, -4.706612167973945e-16, 4.290799403771646], [7.564129659614793e-17, 3.812161338826833, -3.4848554167857844e-17], [-1.3168820455753818, -5.1202849600538726e-17, 7.092588978097651]]) forces = [[ 3.04838130e-09 -1.09019598e-25 -9.11478854e-10] [-3.04838130e-09 1.09019598e-25 9.11478854e-10] [ 3.04838130e-09 -1.09019598e-25 -9.11478854e-10] [-3.04838130e-09 1.09019598e-25 9.11478854e-10] [-6.87729665e-10 -2.84113596e-26 3.81792437e-09] [ 6.87729665e-10 2.84113596e-26 -3.81792437e-09] [-6.87729665e-10 -2.84113596e-26 3.81792437e-09] [ 6.87729665e-10 2.84113596e-26 -3.81792437e-09] [-2.26140575e-09 4.85637135e-26 2.87810612e-09] [ 2.26140575e-09 -4.85637135e-26 -2.87810612e-09] [-2.26140575e-09 4.85637135e-26 2.87810612e-09] [ 2.26140575e-09 -4.85637135e-26 -2.87810612e-09] [-2.41984191e-10 6.87478937e-27 1.93610886e-10] [ 2.41984191e-10 -6.87478937e-27 -1.93610886e-10] [-2.41984191e-10 6.87478937e-27 1.93610886e-10] [ 2.41984191e-10 -6.87478937e-27 -1.93610886e-10]] stress = [-5.55129094e-11 5.04065733e-12 -2.89168345e-11 -4.85705422e-27 -1.48887879e-11 -2.51902472e-27] energy per atom = -5.365500832399532 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0