element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI24_82_2g_g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8464', '0.57415446', '0.7098581', '0.73062541', '0.53483226', '0.50330805', '0.79536838', '0.17467696', '0.17694735', '0.32452774', '0.76675232'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.7098581 0.23062541 0.28483226] [0.50330805 0.29536838 0.92467696] [0.67694735 0.32452774 0.01675232]] spacegroup = 82 cell = [[8.8464, 0, 0], [0, 8.8464, 0], [0, 0, 5.0792]] ========================================= Step Time Energy fmax BFGS: 0 13:50:30 -99.328918 22.889145 BFGS: 1 13:50:30 -112.482245 17.785084 BFGS: 2 13:50:30 -122.536919 16.653028 BFGS: 3 13:50:30 -131.991924 13.740425 BFGS: 4 13:50:30 -141.870381 9.676637 BFGS: 5 13:50:30 -147.232532 9.381423 BFGS: 6 13:50:30 -151.779413 5.138444 BFGS: 7 13:50:30 -154.515854 3.278988 BFGS: 8 13:50:31 -156.111497 2.220307 BFGS: 9 13:50:31 -156.902863 2.624210 BFGS: 10 13:50:31 -157.284800 3.197423 BFGS: 11 13:50:31 -157.642765 3.538281 BFGS: 12 13:50:31 -158.013328 3.791272 BFGS: 13 13:50:31 -158.398462 4.008866 BFGS: 14 13:50:31 -158.795927 4.214045 BFGS: 15 13:50:31 -159.201511 4.411889 BFGS: 16 13:50:31 -159.612203 4.609797 BFGS: 17 13:50:31 -160.024532 4.811720 BFGS: 18 13:50:31 -160.437242 5.018186 BFGS: 19 13:50:31 -160.849976 5.227744 BFGS: 20 13:50:31 -161.262435 5.439206 BFGS: 21 13:50:31 -161.674396 5.651587 BFGS: 22 13:50:31 -162.085709 5.864029 BFGS: 23 13:50:31 -162.496279 6.075743 BFGS: 24 13:50:31 -162.906037 6.285966 BFGS: 25 13:50:31 -163.314912 6.493927 BFGS: 26 13:50:32 -163.722797 6.698821 BFGS: 27 13:50:32 -164.129528 6.899790 BFGS: 28 13:50:32 -164.534856 7.095919 BFGS: 29 13:50:32 -164.938424 7.286233 BFGS: 30 13:50:32 -165.339755 7.469705 BFGS: 31 13:50:32 -165.738234 7.645266 BFGS: 32 13:50:32 -166.133115 7.811823 BFGS: 33 13:50:32 -166.523533 7.968287 BFGS: 34 13:50:32 -166.908538 8.113610 BFGS: 35 13:50:32 -167.287155 8.246830 BFGS: 36 13:50:33 -167.658508 8.369779 BFGS: 37 13:50:33 -168.021842 8.478695 BFGS: 38 13:50:33 -168.377368 8.574386 BFGS: 39 13:50:33 -168.724852 8.660410 BFGS: 40 13:50:33 -169.064747 8.733290 BFGS: 41 13:50:33 -169.398188 8.790152 BFGS: 42 13:50:33 -169.725335 8.834488 BFGS: 43 13:50:33 -170.049040 8.871637 BFGS: 44 13:50:33 -170.369445 8.891984 BFGS: 45 13:50:33 -170.688051 8.909590 BFGS: 46 13:50:33 -171.005802 8.913317 BFGS: 47 13:50:33 -171.324527 8.910259 BFGS: 48 13:50:33 -171.643567 8.901146 BFGS: 49 13:50:33 -171.965693 8.889915 BFGS: 50 13:50:34 -172.290804 8.887218 BFGS: 51 13:50:34 -172.619749 8.981367 BFGS: 52 13:50:34 -172.952175 9.075302 BFGS: 53 13:50:34 -173.287029 9.170955 BFGS: 54 13:50:34 -173.623857 9.264154 BFGS: 55 13:50:34 -173.962515 9.358606 BFGS: 56 13:50:34 -174.302906 9.456866 BFGS: 57 13:50:34 -174.644790 9.554647 BFGS: 58 13:50:34 -174.987956 9.654335 BFGS: 59 13:50:34 -175.332268 9.756157 BFGS: 60 13:50:34 -175.677718 9.867379 BFGS: 61 13:50:34 -176.023612 9.976985 BFGS: 62 13:50:35 -176.370180 10.087038 BFGS: 63 13:50:35 -176.716717 10.337936 BFGS: 64 13:50:35 -177.063007 10.964113 BFGS: 65 13:50:35 -177.408751 11.623841 BFGS: 66 13:50:35 -177.754314 12.320443 BFGS: 67 13:50:35 -178.098808 13.051543 BFGS: 68 13:50:35 -178.442727 13.819781 BFGS: 69 13:50:35 -178.785328 14.623060 BFGS: 70 13:50:35 -179.127662 15.461157 BFGS: 71 13:50:35 -179.469429 16.341586 BFGS: 72 13:50:35 -179.811064 17.258099 BFGS: 73 13:50:36 -180.152541 18.213478 BFGS: 74 13:50:36 -180.494212 19.208187 BFGS: 75 13:50:36 -180.836496 20.243241 BFGS: 76 13:50:36 -181.184920 21.318602 BFGS: 77 13:50:36 -181.543180 22.415105 BFGS: 78 13:50:36 -181.920894 23.517085 BFGS: 79 13:50:36 -182.336294 24.581170 BFGS: 80 13:50:36 -182.826164 25.528774 BFGS: 81 13:50:36 -183.470221 26.200489 BFGS: 82 13:50:36 -184.378650 26.419889 BFGS: 83 13:50:36 -185.631279 26.114409 BFGS: 84 13:50:37 -187.262524 25.300273 BFGS: 85 13:50:37 -189.239881 24.093709 BFGS: 86 13:50:37 -191.490084 22.652360 BFGS: 87 13:50:37 -193.927476 21.136160 BFGS: 88 13:50:37 -196.463131 19.662692 BFGS: 89 13:50:38 -199.006307 18.343948 BFGS: 90 13:50:38 -201.457923 17.262311 BFGS: 91 13:50:38 -203.704377 16.523883 BFGS: 92 13:50:38 -205.909793 16.493466 BFGS: 93 13:50:38 -207.903160 16.659115 BFGS: 94 13:50:38 -209.713937 16.808770 BFGS: 95 13:50:38 -211.359653 16.943863 BFGS: 96 13:50:38 -212.864381 17.069842 BFGS: 97 13:50:39 -214.258739 17.181364 BFGS: 98 13:50:39 -215.575453 17.291131 BFGS: 99 13:50:39 -216.846168 17.400645 BFGS: 100 13:50:39 -218.094517 17.516729 BFGS: 101 13:50:39 -219.336810 17.660608 BFGS: 102 13:50:39 -220.583889 18.418288 BFGS: 103 13:50:39 -221.840257 19.249000 BFGS: 104 13:50:40 -223.107857 20.155094 BFGS: 105 13:50:40 -224.385474 21.139097 BFGS: 106 13:50:40 -225.666734 22.204788 BFGS: 107 13:50:40 -226.944884 23.355200 BFGS: 108 13:50:40 -228.207164 24.587421 BFGS: 109 13:50:40 -229.435155 25.891181 BFGS: 110 13:50:40 -230.603741 27.245691 BFGS: 111 13:50:40 -231.684053 28.616094 BFGS: 112 13:50:40 -232.657116 29.960896 BFGS: 113 13:50:40 -233.518026 31.234622 BFGS: 114 13:50:40 -234.287432 32.397559 BFGS: 115 13:50:41 -234.999543 33.433173 BFGS: 116 13:50:41 -235.686736 34.344605 BFGS: 117 13:50:41 -236.370822 35.146243 BFGS: 118 13:50:41 -237.063553 35.858292 BFGS: 119 13:50:41 -237.767365 36.501103 BFGS: 120 13:50:41 -238.483092 37.091049 BFGS: 121 13:50:41 -239.208288 37.652014 BFGS: 122 13:50:41 -239.938710 38.201340 BFGS: 123 13:50:41 -240.670743 38.751606 BFGS: 124 13:50:41 -241.401868 39.319719 BFGS: 125 13:50:41 -242.133206 39.894091 BFGS: 126 13:50:41 -242.864791 40.468676 BFGS: 127 13:50:41 -243.596118 41.040858 BFGS: 128 13:50:41 -244.326714 41.608071 BFGS: 129 13:50:41 -245.056304 42.165330 BFGS: 130 13:50:41 -245.784642 42.714699 BFGS: 131 13:50:41 -246.510887 43.255890 BFGS: 132 13:50:41 -247.235366 43.785302 BFGS: 133 13:50:41 -247.958270 44.301714 BFGS: 134 13:50:41 -248.681126 44.815339 BFGS: 135 13:50:41 -249.402762 45.322860 BFGS: 136 13:50:41 -250.123413 45.819318 BFGS: 137 13:50:42 -250.842135 46.302228 BFGS: 138 13:50:42 -251.556813 46.766058 BFGS: 139 13:50:42 -252.267709 47.209126 BFGS: 140 13:50:42 -252.974379 47.626047 BFGS: 141 13:50:42 -253.676221 48.018000 BFGS: 142 13:50:42 -254.370456 48.383102 BFGS: 143 13:50:42 -255.058843 48.714674 BFGS: 144 13:50:42 -255.741364 49.010140 BFGS: 145 13:50:42 -256.418875 49.266190 BFGS: 146 13:50:42 -257.090633 49.483966 BFGS: 147 13:50:42 -257.758423 49.657945 BFGS: 148 13:50:42 -258.423610 49.784953 BFGS: 149 13:50:42 -259.085922 49.866246 BFGS: 150 13:50:42 -259.747164 49.899586 BFGS: 151 13:50:42 -260.407193 49.880847 BFGS: 152 13:50:42 -261.066495 49.807507 BFGS: 153 13:50:42 -261.726091 49.678894 BFGS: 154 13:50:42 -262.386388 49.494084 BFGS: 155 13:50:42 -263.046371 49.252003 BFGS: 156 13:50:42 -263.707217 48.951533 BFGS: 157 13:50:42 -264.368909 48.591644 BFGS: 158 13:50:42 -265.032107 48.172671 BFGS: 159 13:50:43 -265.695347 47.698909 BFGS: 160 13:50:43 -266.360778 47.170787 BFGS: 161 13:50:43 -267.028002 46.591964 BFGS: 162 13:50:43 -267.697951 45.964294 BFGS: 163 13:50:43 -268.371368 45.293976 BFGS: 164 13:50:43 -269.049051 44.577974 BFGS: 165 13:50:43 -269.730675 43.824807 BFGS: 166 13:50:43 -270.416354 43.040045 BFGS: 167 13:50:43 -271.106659 42.217867 BFGS: 168 13:50:43 -271.801752 41.363167 BFGS: 169 13:50:43 -272.500293 40.472432 BFGS: 170 13:50:43 -273.199940 39.551274 BFGS: 171 13:50:43 -273.902154 38.590026 BFGS: 172 13:50:44 -274.605995 37.597446 BFGS: 173 13:50:44 -275.311356 36.567112 BFGS: 174 13:50:44 -276.017936 35.501255 BFGS: 175 13:50:44 -276.725670 34.403402 BFGS: 176 13:50:44 -277.433645 33.271765 BFGS: 177 13:50:44 -278.142389 32.112880 BFGS: 178 13:50:44 -278.852004 30.921553 BFGS: 179 13:50:44 -279.562180 29.706232 BFGS: 180 13:50:44 -280.273588 28.469076 BFGS: 181 13:50:44 -280.984085 27.220034 BFGS: 182 13:50:44 -281.693207 25.956925 BFGS: 183 13:50:44 -282.403237 24.686474 BFGS: 184 13:50:44 -283.114497 23.407847 BFGS: 185 13:50:45 -283.827352 22.128379 BFGS: 186 13:50:45 -284.540612 20.858520 BFGS: 187 13:50:45 -285.255616 20.645881 BFGS: 188 13:50:45 -285.972560 21.377533 BFGS: 189 13:50:45 -286.690417 22.135916 BFGS: 190 13:50:45 -287.408760 22.929035 BFGS: 191 13:50:45 -288.128764 23.751000 BFGS: 192 13:50:45 -288.862863 24.599815 BFGS: 193 13:50:45 -289.629544 25.479300 BFGS: 194 13:50:45 -290.449400 26.392422 BFGS: 195 13:50:45 -291.356386 27.352762 BFGS: 196 13:50:45 -292.406807 28.371295 BFGS: 197 13:50:45 -293.692853 29.464376 BFGS: 198 13:50:46 -295.361671 30.643858 BFGS: 199 13:50:46 -297.637660 31.894191 BFGS: 200 13:50:46 -300.833370 33.140816 BFGS: 201 13:50:46 -305.340049 34.233929 BFGS: 202 13:50:46 -311.579893 34.939082 BFGS: 203 13:50:46 -319.719274 35.013422 BFGS: 204 13:50:46 -329.133611 34.438846 BFGS: 205 13:50:46 -339.864097 33.334738 BFGS: 206 13:50:46 -351.935418 31.812575 BFGS: 207 13:50:46 -364.991516 30.067589 BFGS: 208 13:50:46 -378.511806 28.304986 BFGS: 209 13:50:46 -392.304051 26.656662 BFGS: 210 13:50:46 -405.684187 25.244015 BFGS: 211 13:50:47 -417.888217 24.164424 BFGS: 212 13:50:47 -428.520075 23.463457 BFGS: 213 13:50:47 -438.439178 22.992498 BFGS: 214 13:50:47 -449.595849 22.366820 BFGS: 215 13:50:47 -462.617276 20.747390 BFGS: 216 13:50:47 -472.211112 21.756062 BFGS: 217 13:50:47 -481.064428 22.742218 BFGS: 218 13:50:47 -489.024162 23.627996 BFGS: 219 13:50:47 -495.977961 24.421098 BFGS: 220 13:50:47 -501.883220 25.098806 BFGS: 221 13:50:47 -506.800526 25.659719 BFGS: 222 13:50:47 -510.852275 26.110170 BFGS: 223 13:50:47 -514.198157 26.439303 BFGS: 224 13:50:48 -516.989007 26.693321 BFGS: 225 13:50:48 -519.350418 26.875586 BFGS: 226 13:50:48 -521.388770 26.994733 BFGS: 227 13:50:48 -523.189189 27.055048 BFGS: 228 13:50:48 -524.813060 27.064352 BFGS: 229 13:50:48 -526.306887 27.053585 BFGS: 230 13:50:48 -527.701377 26.994534 BFGS: 231 13:50:48 -529.026089 26.905315 BFGS: 232 13:50:48 -530.293329 26.809207 BFGS: 233 13:50:48 -531.522356 26.671362 BFGS: 234 13:50:48 -532.715220 26.513923 BFGS: 235 13:50:48 -533.891689 26.342771 BFGS: 236 13:50:48 -535.039730 26.141806 BFGS: 237 13:50:48 -536.188866 25.925623 BFGS: 238 13:50:48 -537.308073 25.692317 BFGS: 239 13:50:48 -538.442393 25.417351 BFGS: 240 13:50:48 -539.548509 25.121246 BFGS: 241 13:50:48 -540.668655 24.832270 BFGS: 242 13:50:48 -541.773627 24.499585 BFGS: 243 13:50:48 -542.884947 24.142067 BFGS: 244 13:50:48 -543.990035 23.744516 BFGS: 245 13:50:49 -545.097727 23.294080 BFGS: 246 13:50:49 -546.203761 22.793578 BFGS: 247 13:50:49 -547.314136 22.265026 BFGS: 248 13:50:49 -548.424834 21.730212 BFGS: 249 13:50:49 -549.535074 21.108203 BFGS: 250 13:50:49 -550.645791 20.416008 BFGS: 251 13:50:49 -551.759453 19.661581 BFGS: 252 13:50:49 -552.873833 18.827736 BFGS: 253 13:50:49 -553.991374 18.663155 BFGS: 254 13:50:49 -555.110007 18.712531 BFGS: 255 13:50:49 -556.231308 18.751562 BFGS: 256 13:50:49 -557.354495 18.781165 BFGS: 257 13:50:49 -558.480626 18.799002 BFGS: 258 13:50:49 -559.612085 18.807418 BFGS: 259 13:50:49 -560.753365 18.805516 BFGS: 260 13:50:49 -561.908694 18.795068 BFGS: 261 13:50:49 -563.095006 18.777601 BFGS: 262 13:50:49 -564.329863 18.756436 BFGS: 263 13:50:50 -565.669824 18.726672 BFGS: 264 13:50:50 -567.222374 18.679099 BFGS: 265 13:50:50 -569.249048 18.487458 BFGS: 266 13:50:50 -571.206918 18.991122 BFGS: 267 13:50:50 -573.174577 20.997284 BFGS: 268 13:50:50 -575.161401 22.900621 BFGS: 269 13:50:50 -577.094567 24.074162 BFGS: 270 13:50:51 -578.922437 24.118293 BFGS: 271 13:50:51 -580.765832 21.992186 BFGS: 272 13:50:51 -582.865555 18.018090 BFGS: 273 13:50:51 -584.519935 16.888219 BFGS: 274 13:50:51 -585.226233 16.213758 BFGS: 275 13:50:51 -586.116894 15.521986 BFGS: 276 13:50:51 -587.019681 14.906320 BFGS: 277 13:50:51 -587.916828 14.337533 BFGS: 278 13:50:51 -588.796142 13.804428 BFGS: 279 13:50:52 -589.655746 13.307004 BFGS: 280 13:50:52 -590.487928 12.847286 BFGS: 281 13:50:52 -591.297628 12.425372 BFGS: 282 13:50:52 -592.089191 12.028227 BFGS: 283 13:50:52 -592.863785 11.657317 BFGS: 284 13:50:52 -593.626496 11.304150 BFGS: 285 13:50:52 -594.378955 10.969618 BFGS: 286 13:50:52 -595.117309 10.651829 BFGS: 287 13:50:52 -595.851144 10.335505 BFGS: 288 13:50:52 -596.570227 10.152123 BFGS: 289 13:50:53 -597.287161 10.617250 BFGS: 290 13:50:53 -597.986772 11.098431 BFGS: 291 13:50:53 -598.681217 11.519042 BFGS: 292 13:50:53 -599.350758 11.968375 BFGS: 293 13:50:53 -600.013611 12.311941 BFGS: 294 13:50:53 -600.640799 12.708544 BFGS: 295 13:50:53 -601.258122 12.943402 BFGS: 296 13:50:53 -601.822276 13.285369 BFGS: 297 13:50:54 -602.376975 13.323259 BFGS: 298 13:50:54 -602.849899 13.652028 BFGS: 299 13:50:54 -603.320976 13.353962 BFGS: 300 13:50:54 -603.685666 13.699847 BFGS: 301 13:50:54 -604.084734 12.860612 BFGS: 302 13:50:54 -604.483793 13.470696 BFGS: 303 13:50:54 -605.197582 12.797503 BFGS: 304 13:50:54 -606.842580 14.137581 BFGS: 305 13:50:54 -608.593851 15.972929 BFGS: 306 13:50:54 -610.295344 18.813822 BFGS: 307 13:50:54 -611.396405 20.040099 BFGS: 308 13:50:55 -612.107059 20.518372 BFGS: 309 13:50:55 -612.661519 20.585262 BFGS: 310 13:50:55 -613.214509 20.431475 BFGS: 311 13:50:55 -613.832886 19.816942 BFGS: 312 13:50:55 -614.534284 18.859764 BFGS: 313 13:50:55 -615.270768 17.785410 BFGS: 314 13:50:55 -615.607152 17.372200 BFGS: 315 13:50:55 -615.755684 17.263345 BFGS: 316 13:50:55 -615.916202 17.056566 BFGS: 317 13:50:55 -616.160181 16.657975 BFGS: 318 13:50:55 -616.728343 16.229994 BFGS: 319 13:50:55 -617.891330 18.190826 BFGS: 320 13:50:55 -619.564758 20.008929 BFGS: 321 13:50:56 -621.396875 20.986076 BFGS: 322 13:50:56 -623.381660 21.329194 BFGS: 323 13:50:56 -625.477281 21.226681 BFGS: 324 13:50:56 -627.621356 20.698026 BFGS: 325 13:50:56 -629.739813 19.861907 BFGS: 326 13:50:56 -631.798588 18.632668 BFGS: 327 13:50:56 -633.726877 17.472369 BFGS: 328 13:50:56 -635.579878 15.777393 BFGS: 329 13:50:56 -637.254365 14.820822 BFGS: 330 13:50:56 -638.883473 13.420354 BFGS: 331 13:50:56 -640.409812 12.346944 BFGS: 332 13:50:57 -641.887565 11.179841 BFGS: 333 13:50:57 -643.296900 9.946142 BFGS: 334 13:50:57 -644.621326 8.558980 BFGS: 335 13:50:57 -645.776038 8.594820 BFGS: 336 13:50:57 -646.453664 9.949138 BFGS: 337 13:50:57 -646.518021 10.188869 BFGS: 338 13:50:57 -646.533738 9.810726 BFGS: 339 13:50:58 -646.541229 9.615990 BFGS: 340 13:50:58 -646.553441 9.282234 BFGS: 341 13:50:58 -646.570612 8.943424 BFGS: 342 13:50:58 -646.598208 8.647890 BFGS: 343 13:50:58 -646.647979 8.418143 BFGS: 344 13:50:58 -646.726556 8.352261 BFGS: 345 13:50:58 -646.868625 8.417393 BFGS: 346 13:50:58 -647.065688 8.466626 BFGS: 347 13:50:59 -647.337339 8.185850 BFGS: 348 13:50:59 -647.588586 7.381276 BFGS: 349 13:50:59 -647.681438 6.635391 BFGS: 350 13:50:59 -647.696066 6.384458 BFGS: 351 13:50:59 -647.702563 6.343873 BFGS: 352 13:50:59 -647.716079 6.395952 BFGS: 353 13:51:00 -647.841836 6.624538 BFGS: 354 13:51:00 -648.220351 7.055228 BFGS: 355 13:51:00 -648.648103 7.087270 BFGS: 356 13:51:01 -648.752311 6.958245 BFGS: 357 13:51:01 -648.810263 6.246264 BFGS: 358 13:51:01 -648.822338 6.537426 BFGS: 359 13:51:01 -648.828993 6.636547 BFGS: 360 13:51:02 -648.847112 6.908304 BFGS: 361 13:51:02 -648.878658 7.083731 BFGS: 362 13:51:02 -648.961703 7.475060 BFGS: 363 13:51:03 -649.176904 7.841439 BFGS: 364 13:51:03 -649.594022 8.367504 BFGS: 365 13:51:03 -650.129703 8.728438 BFGS: 366 13:51:03 -650.712813 8.982624 BFGS: 367 13:51:04 -651.304015 9.067112 BFGS: 368 13:51:04 -651.831361 8.920166 BFGS: 369 13:51:04 -652.280998 8.579512 BFGS: 370 13:51:04 -652.660240 8.072318 BFGS: 371 13:51:05 -652.987359 7.466513 BFGS: 372 13:51:05 -653.273594 6.821549 BFGS: 373 13:51:05 -653.529921 6.149114 BFGS: 374 13:51:06 -653.759404 5.469891 BFGS: 375 13:51:06 -653.962566 4.796225 BFGS: 376 13:51:06 -654.138100 4.146398 BFGS: 377 13:51:07 -654.287467 3.525921 BFGS: 378 13:51:07 -654.409990 2.937198 BFGS: 379 13:51:08 -654.506325 2.383819 BFGS: 380 13:51:08 -654.574255 1.884718 BFGS: 381 13:51:08 -654.615415 1.461396 BFGS: 382 13:51:09 -654.620162 1.116765 BFGS: 383 13:51:09 -654.626085 1.148014 BFGS: 384 13:51:09 -654.629896 1.169989 BFGS: 385 13:51:09 -654.632020 1.151752 BFGS: 386 13:51:10 -654.635036 1.163097 BFGS: 387 13:51:10 -654.635571 1.170934 BFGS: 388 13:51:10 -654.635822 1.184175 BFGS: 389 13:51:11 -654.635962 1.190786 BFGS: 390 13:51:11 -654.636063 1.196031 BFGS: 391 13:51:11 -654.636120 1.194436 BFGS: 392 13:51:11 -654.636164 1.192151 BFGS: 393 13:51:11 -654.636192 1.190372 BFGS: 394 13:51:12 -654.636207 1.191677 BFGS: 395 13:51:12 -654.636215 1.194691 BFGS: 396 13:51:12 -654.636219 1.198854 BFGS: 397 13:51:12 -654.636221 1.202699 BFGS: 398 13:51:12 -654.636222 1.206408 BFGS: 399 13:51:13 -654.636223 1.208508 BFGS: 400 13:51:13 -654.636223 1.210345 BFGS: 401 13:51:13 -654.636223 1.210736 BFGS: 402 13:51:13 -654.636223 1.211424 BFGS: 403 13:51:13 -654.636223 1.211654 BFGS: 404 13:51:14 -654.636224 1.212319 BFGS: 405 13:51:14 -654.636225 1.213146 BFGS: 406 13:51:14 -654.636227 1.214589 BFGS: 407 13:51:14 -654.636234 1.216861 BFGS: 408 13:51:14 -654.636251 1.220647 BFGS: 409 13:51:15 -654.636297 1.226936 BFGS: 410 13:51:15 -654.636417 1.237643 BFGS: 411 13:51:15 -654.636732 1.256283 BFGS: 412 13:51:16 -654.637557 1.289845 BFGS: 413 13:51:16 -654.639722 1.352670 BFGS: 414 13:51:16 -654.645453 1.475375 BFGS: 415 13:51:16 -654.661050 1.726957 BFGS: 416 13:51:16 -654.709263 2.340199 BFGS: 417 13:51:17 -654.774742 2.921158 BFGS: 418 13:51:17 -654.848729 3.442064 BFGS: 419 13:51:17 -654.900666 5.740783 BFGS: 420 13:51:17 -655.154666 5.902109 BFGS: 421 13:51:18 -656.709459 4.690320 BFGS: 422 13:51:18 -658.495568 4.042321 BFGS: 423 13:51:18 -660.840122 3.905534 BFGS: 424 13:51:18 -663.812541 5.048758 BFGS: 425 13:51:18 -667.314031 6.143105 BFGS: 426 13:51:18 -671.283754 7.146930 BFGS: 427 13:51:18 -675.672516 8.007579 BFGS: 428 13:51:19 -680.395109 8.580629 BFGS: 429 13:51:19 -685.305079 8.594149 BFGS: 430 13:51:19 -689.545932 9.430213 BFGS: 431 13:51:19 -692.586506 8.929088 BFGS: 432 13:51:19 -695.175826 8.573525 BFGS: 433 13:51:20 -697.277248 7.861337 BFGS: 434 13:51:20 -699.112404 6.978982 BFGS: 435 13:51:20 -700.781517 5.972343 BFGS: 436 13:51:20 -702.180283 4.648626 BFGS: 437 13:51:20 -703.485612 3.331189 BFGS: 438 13:51:20 -704.314855 2.442778 BFGS: 439 13:51:20 -704.918103 1.956593 BFGS: 440 13:51:20 -704.952107 1.980778 BFGS: 441 13:51:21 -705.020666 0.418556 BFGS: 442 13:51:21 -705.026509 0.352241 BFGS: 443 13:51:21 -705.033717 0.227600 BFGS: 444 13:51:21 -705.035063 0.200562 BFGS: 445 13:51:21 -705.036316 0.230192 BFGS: 446 13:51:21 -705.039459 0.260659 BFGS: 447 13:51:21 -705.044802 0.310836 BFGS: 448 13:51:21 -705.052713 0.362662 BFGS: 449 13:51:21 -705.057962 0.187092 BFGS: 450 13:51:21 -705.059401 0.073050 BFGS: 451 13:51:21 -705.059536 0.020197 BFGS: 452 13:51:21 -705.059546 0.003090 BFGS: 453 13:51:21 -705.059546 0.000340 BFGS: 454 13:51:21 -705.059546 0.000129 BFGS: 455 13:51:22 -705.059546 0.000017 BFGS: 456 13:51:22 -705.059546 0.000001 BFGS: 457 13:51:22 -705.059546 0.000000 BFGS: 458 13:51:22 -705.059546 0.000000 Minimization converged after 458 steps. Maximum force component: 7.710625240020181e-09 eV/Angstrom Maximum stress component: 4.801024612437068e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.04884201e-01 2.04884201e-01 7.40697989e-01] [2.95115799e-01 7.95115799e-01 7.40697989e-01] [2.04884201e-01 2.95115799e-01 2.59302011e-01] [7.95115799e-01 7.04884201e-01 2.59302011e-01] [2.04884201e-01 7.04884201e-01 2.40697989e-01] [7.95115799e-01 2.95115799e-01 2.40697989e-01] [7.04884201e-01 7.95115799e-01 7.59302011e-01] [2.95115799e-01 2.04884201e-01 7.59302011e-01] [4.30828636e-01 6.91713637e-02 5.17369745e-01] [5.69171364e-01 9.30828636e-01 5.17369745e-01] [6.91713637e-02 5.69171364e-01 4.82630255e-01] [9.30828636e-01 4.30828636e-01 4.82630255e-01] [9.30828636e-01 5.69171364e-01 1.73697447e-02] [6.91713637e-02 4.30828636e-01 1.73697447e-02] [5.69171364e-01 6.91713637e-02 9.82630255e-01] [4.30828636e-01 9.30828636e-01 9.82630255e-01] [6.98941179e-01 5.00000000e-01 7.50000000e-01] [3.01058821e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 3.01058821e-01 2.50000000e-01] [5.00000000e-01 6.98941179e-01 2.50000000e-01] [1.98941179e-01 5.16919840e-13 2.50000000e-01] [8.01058821e-01 1.00000000e+00 2.50000000e-01] [5.18252108e-13 8.01058821e-01 7.50000000e-01] [1.00000000e+00 1.98941179e-01 7.50000000e-01]] cellpar = Cell([[6.388515759957762, 4.672791923382813e-08, 1.5916998625231783e-25], [-4.672791923382832e-08, 6.3885157599577695, -1.0537951271064483e-17], [1.3787128040354352e-27, -8.07674939120886e-18, 2.045637580102815]]) forces = [[-4.27340975e-09 -3.36396994e-09 1.49311636e-09] [ 4.27340975e-09 3.36396994e-09 1.49311636e-09] [-3.36396994e-09 4.27340975e-09 -1.49311636e-09] [ 3.36396994e-09 -4.27340975e-09 -1.49311636e-09] [-4.27340975e-09 -3.36396994e-09 1.49311636e-09] [ 4.27340975e-09 3.36396994e-09 1.49311636e-09] [-3.36396994e-09 4.27340975e-09 -1.49311636e-09] [ 3.36396994e-09 -4.27340975e-09 -1.49311636e-09] [-2.56638086e-09 7.71062524e-09 -1.03414262e-09] [ 2.56638086e-09 -7.71062524e-09 -1.03414262e-09] [ 7.71062524e-09 2.56638086e-09 1.03414262e-09] [-7.71062524e-09 -2.56638086e-09 1.03414262e-09] [-2.56638086e-09 7.71062524e-09 -1.03414262e-09] [ 2.56638086e-09 -7.71062524e-09 -1.03414262e-09] [ 7.71062524e-09 2.56638086e-09 1.03414262e-09] [-7.71062524e-09 -2.56638086e-09 1.03414262e-09] [-2.08566744e-09 -7.19509505e-10 -5.44310214e-09] [ 2.08566744e-09 7.19509505e-10 -5.44310214e-09] [-7.19509505e-10 2.08566744e-09 5.44310214e-09] [ 7.19509505e-10 -2.08566744e-09 5.44310214e-09] [-2.08566744e-09 -7.19509505e-10 -5.44310214e-09] [ 2.08566744e-09 7.19509505e-10 -5.44310214e-09] [-7.19509505e-10 2.08566744e-09 5.44310214e-09] [ 7.19509505e-10 -2.08566744e-09 5.44310214e-09]] stress = [-6.71265181e-11 -6.71265181e-11 -4.80102461e-10 -1.08575546e-27 1.16232628e-38 -4.94813121e-30] energy per atom = -29.3774810867712 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tI24_82_2g_g, while relaxed is A2B_tI24_121_2i_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.