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 17:09:48 -99.328918 22.889145 BFGS: 1 17:09:48 -112.482245 17.785084 BFGS: 2 17:09:49 -122.536919 16.653028 BFGS: 3 17:09:49 -131.991924 13.740425 BFGS: 4 17:09:49 -141.870381 9.676637 BFGS: 5 17:09:49 -147.232532 9.381423 BFGS: 6 17:09:49 -151.779413 5.138444 BFGS: 7 17:09:49 -154.515854 3.278988 BFGS: 8 17:09:49 -156.111497 2.220307 BFGS: 9 17:09:49 -156.902863 2.624210 BFGS: 10 17:09:49 -157.284800 3.197423 BFGS: 11 17:09:49 -157.642765 3.538281 BFGS: 12 17:09:49 -158.013328 3.791272 BFGS: 13 17:09:49 -158.398462 4.008866 BFGS: 14 17:09:49 -158.795927 4.214045 BFGS: 15 17:09:49 -159.201511 4.411889 BFGS: 16 17:09:49 -159.612203 4.609797 BFGS: 17 17:09:49 -160.024532 4.811720 BFGS: 18 17:09:49 -160.437242 5.018186 BFGS: 19 17:09:49 -160.849976 5.227744 BFGS: 20 17:09:49 -161.262435 5.439206 BFGS: 21 17:09:50 -161.674396 5.651587 BFGS: 22 17:09:50 -162.085709 5.864029 BFGS: 23 17:09:50 -162.496279 6.075743 BFGS: 24 17:09:51 -162.906037 6.285966 BFGS: 25 17:09:51 -163.314912 6.493927 BFGS: 26 17:09:52 -163.722797 6.698821 BFGS: 27 17:09:52 -164.129528 6.899790 BFGS: 28 17:09:53 -164.534856 7.095919 BFGS: 29 17:09:54 -164.938424 7.286233 BFGS: 30 17:09:54 -165.339755 7.469705 BFGS: 31 17:09:54 -165.738234 7.645266 BFGS: 32 17:09:55 -166.133115 7.811823 BFGS: 33 17:09:55 -166.523533 7.968287 BFGS: 34 17:09:55 -166.908538 8.113610 BFGS: 35 17:09:56 -167.287155 8.246830 BFGS: 36 17:09:56 -167.658508 8.369779 BFGS: 37 17:09:56 -168.021842 8.478695 BFGS: 38 17:09:57 -168.377368 8.574386 BFGS: 39 17:09:57 -168.724852 8.660410 BFGS: 40 17:09:57 -169.064747 8.733290 BFGS: 41 17:09:58 -169.398188 8.790152 BFGS: 42 17:09:58 -169.725335 8.834488 BFGS: 43 17:09:58 -170.049040 8.871637 BFGS: 44 17:09:59 -170.369445 8.891984 BFGS: 45 17:09:59 -170.688051 8.909590 BFGS: 46 17:10:00 -171.005802 8.913317 BFGS: 47 17:10:00 -171.324527 8.910259 BFGS: 48 17:10:01 -171.643567 8.901146 BFGS: 49 17:10:01 -171.965693 8.889915 BFGS: 50 17:10:02 -172.290804 8.887218 BFGS: 51 17:10:02 -172.619749 8.981367 BFGS: 52 17:10:03 -172.952175 9.075302 BFGS: 53 17:10:03 -173.287029 9.170955 BFGS: 54 17:10:04 -173.623857 9.264154 BFGS: 55 17:10:04 -173.962515 9.358606 BFGS: 56 17:10:05 -174.302906 9.456866 BFGS: 57 17:10:05 -174.644790 9.554647 BFGS: 58 17:10:06 -174.987956 9.654335 BFGS: 59 17:10:06 -175.332268 9.756157 BFGS: 60 17:10:06 -175.677718 9.867379 BFGS: 61 17:10:07 -176.023612 9.976985 BFGS: 62 17:10:07 -176.370180 10.087038 BFGS: 63 17:10:07 -176.716717 10.337936 BFGS: 64 17:10:08 -177.063007 10.964113 BFGS: 65 17:10:08 -177.408751 11.623841 BFGS: 66 17:10:08 -177.754314 12.320443 BFGS: 67 17:10:08 -178.098808 13.051543 BFGS: 68 17:10:09 -178.442727 13.819781 BFGS: 69 17:10:09 -178.785328 14.623060 BFGS: 70 17:10:09 -179.127662 15.461157 BFGS: 71 17:10:10 -179.469429 16.341586 BFGS: 72 17:10:10 -179.811064 17.258099 BFGS: 73 17:10:10 -180.152541 18.213478 BFGS: 74 17:10:10 -180.494212 19.208187 BFGS: 75 17:10:11 -180.836496 20.243241 BFGS: 76 17:10:11 -181.184920 21.318602 BFGS: 77 17:10:12 -181.543180 22.415105 BFGS: 78 17:10:12 -181.920894 23.517085 BFGS: 79 17:10:13 -182.336294 24.581170 BFGS: 80 17:10:13 -182.826164 25.528774 BFGS: 81 17:10:14 -183.470221 26.200489 BFGS: 82 17:10:15 -184.378650 26.419889 BFGS: 83 17:10:15 -185.631279 26.114409 BFGS: 84 17:10:16 -187.262524 25.300273 BFGS: 85 17:10:17 -189.239881 24.093709 BFGS: 86 17:10:17 -191.490084 22.652360 BFGS: 87 17:10:18 -193.927476 21.136160 BFGS: 88 17:10:18 -196.463131 19.662692 BFGS: 89 17:10:18 -199.006307 18.343948 BFGS: 90 17:10:19 -201.457923 17.262311 BFGS: 91 17:10:19 -203.704377 16.523883 BFGS: 92 17:10:20 -205.909793 16.493466 BFGS: 93 17:10:20 -207.903160 16.659115 BFGS: 94 17:10:20 -209.713937 16.808770 BFGS: 95 17:10:20 -211.359653 16.943863 BFGS: 96 17:10:21 -212.864381 17.069842 BFGS: 97 17:10:21 -214.258739 17.181364 BFGS: 98 17:10:21 -215.575453 17.291131 BFGS: 99 17:10:21 -216.846168 17.400645 BFGS: 100 17:10:21 -218.094517 17.516729 BFGS: 101 17:10:21 -219.336810 17.660608 BFGS: 102 17:10:21 -220.583889 18.418288 BFGS: 103 17:10:21 -221.840257 19.249000 BFGS: 104 17:10:21 -223.107857 20.155094 BFGS: 105 17:10:21 -224.385474 21.139097 BFGS: 106 17:10:21 -225.666734 22.204788 BFGS: 107 17:10:21 -226.944884 23.355200 BFGS: 108 17:10:21 -228.207164 24.587421 BFGS: 109 17:10:22 -229.435155 25.891181 BFGS: 110 17:10:22 -230.603741 27.245691 BFGS: 111 17:10:22 -231.684053 28.616094 BFGS: 112 17:10:22 -232.657116 29.960896 BFGS: 113 17:10:22 -233.518026 31.234622 BFGS: 114 17:10:22 -234.287432 32.397559 BFGS: 115 17:10:22 -234.999543 33.433173 BFGS: 116 17:10:22 -235.686736 34.344605 BFGS: 117 17:10:22 -236.370822 35.146243 BFGS: 118 17:10:23 -237.063553 35.858292 BFGS: 119 17:10:23 -237.767365 36.501103 BFGS: 120 17:10:23 -238.483092 37.091049 BFGS: 121 17:10:24 -239.208288 37.652014 BFGS: 122 17:10:24 -239.938710 38.201340 BFGS: 123 17:10:24 -240.670743 38.751606 BFGS: 124 17:10:25 -241.401868 39.319719 BFGS: 125 17:10:25 -242.133206 39.894091 BFGS: 126 17:10:25 -242.864791 40.468676 BFGS: 127 17:10:26 -243.596118 41.040858 BFGS: 128 17:10:26 -244.326714 41.608071 BFGS: 129 17:10:26 -245.056304 42.165330 BFGS: 130 17:10:27 -245.784642 42.714699 BFGS: 131 17:10:27 -246.510887 43.255890 BFGS: 132 17:10:27 -247.235366 43.785302 BFGS: 133 17:10:28 -247.958270 44.301714 BFGS: 134 17:10:28 -248.681126 44.815339 BFGS: 135 17:10:28 -249.402762 45.322860 BFGS: 136 17:10:29 -250.123413 45.819318 BFGS: 137 17:10:29 -250.842135 46.302228 BFGS: 138 17:10:30 -251.556813 46.766058 BFGS: 139 17:10:30 -252.267709 47.209126 BFGS: 140 17:10:30 -252.974379 47.626047 BFGS: 141 17:10:31 -253.676221 48.018000 BFGS: 142 17:10:31 -254.370456 48.383102 BFGS: 143 17:10:31 -255.058843 48.714674 BFGS: 144 17:10:32 -255.741364 49.010140 BFGS: 145 17:10:32 -256.418875 49.266190 BFGS: 146 17:10:32 -257.090633 49.483966 BFGS: 147 17:10:33 -257.758423 49.657945 BFGS: 148 17:10:33 -258.423610 49.784953 BFGS: 149 17:10:34 -259.085922 49.866246 BFGS: 150 17:10:34 -259.747164 49.899586 BFGS: 151 17:10:35 -260.407193 49.880847 BFGS: 152 17:10:35 -261.066495 49.807507 BFGS: 153 17:10:35 -261.726091 49.678894 BFGS: 154 17:10:36 -262.386388 49.494084 BFGS: 155 17:10:36 -263.046371 49.252003 BFGS: 156 17:10:37 -263.707217 48.951533 BFGS: 157 17:10:37 -264.368909 48.591644 BFGS: 158 17:10:38 -265.032107 48.172671 BFGS: 159 17:10:38 -265.695347 47.698909 BFGS: 160 17:10:39 -266.360778 47.170787 BFGS: 161 17:10:39 -267.028002 46.591963 BFGS: 162 17:10:39 -267.697951 45.964294 BFGS: 163 17:10:40 -268.371368 45.293975 BFGS: 164 17:10:40 -269.049051 44.577974 BFGS: 165 17:10:41 -269.730675 43.824807 BFGS: 166 17:10:41 -270.416354 43.040045 BFGS: 167 17:10:41 -271.106659 42.217867 BFGS: 168 17:10:42 -271.801752 41.363167 BFGS: 169 17:10:42 -272.500293 40.472432 BFGS: 170 17:10:43 -273.199940 39.551274 BFGS: 171 17:10:43 -273.902154 38.590026 BFGS: 172 17:10:44 -274.605995 37.597445 BFGS: 173 17:10:44 -275.311356 36.567112 BFGS: 174 17:10:45 -276.017937 35.501255 BFGS: 175 17:10:45 -276.725670 34.403402 BFGS: 176 17:10:46 -277.433645 33.271765 BFGS: 177 17:10:46 -278.142389 32.112879 BFGS: 178 17:10:47 -278.852004 30.921553 BFGS: 179 17:10:47 -279.562180 29.706232 BFGS: 180 17:10:47 -280.273588 28.469076 BFGS: 181 17:10:47 -280.984085 27.220034 BFGS: 182 17:10:48 -281.693207 25.956925 BFGS: 183 17:10:48 -282.403237 24.686473 BFGS: 184 17:10:48 -283.114497 23.407847 BFGS: 185 17:10:49 -283.827352 22.128379 BFGS: 186 17:10:49 -284.540612 20.858520 BFGS: 187 17:10:49 -285.255616 20.645881 BFGS: 188 17:10:49 -285.972560 21.377534 BFGS: 189 17:10:49 -286.690417 22.135916 BFGS: 190 17:10:49 -287.408761 22.929035 BFGS: 191 17:10:49 -288.128764 23.751000 BFGS: 192 17:10:49 -288.862863 24.599815 BFGS: 193 17:10:49 -289.629544 25.479300 BFGS: 194 17:10:50 -290.449400 26.392422 BFGS: 195 17:10:50 -291.356385 27.352762 BFGS: 196 17:10:50 -292.406805 28.371295 BFGS: 197 17:10:50 -293.692850 29.464376 BFGS: 198 17:10:50 -295.361665 30.643857 BFGS: 199 17:10:50 -297.637648 31.894191 BFGS: 200 17:10:50 -300.833350 33.140817 BFGS: 201 17:10:50 -305.340017 34.233932 BFGS: 202 17:10:50 -311.579846 34.939089 BFGS: 203 17:10:50 -319.719220 35.013434 BFGS: 204 17:10:50 -329.133548 34.438863 BFGS: 205 17:10:50 -339.864026 33.334758 BFGS: 206 17:10:50 -351.935339 31.812596 BFGS: 207 17:10:50 -364.991431 30.067611 BFGS: 208 17:10:50 -378.511718 28.305007 BFGS: 209 17:10:50 -392.303962 26.656682 BFGS: 210 17:10:51 -405.684111 25.244031 BFGS: 211 17:10:51 -417.888159 24.164436 BFGS: 212 17:10:51 -428.520037 23.463464 BFGS: 213 17:10:51 -438.439128 22.992505 BFGS: 214 17:10:51 -449.595740 22.366836 BFGS: 215 17:10:51 -462.617241 20.747341 BFGS: 216 17:10:51 -472.210917 21.756005 BFGS: 217 17:10:51 -481.064136 22.742149 BFGS: 218 17:10:52 -489.023822 23.627920 BFGS: 219 17:10:52 -495.977616 24.421019 BFGS: 220 17:10:52 -501.882901 25.098728 BFGS: 221 17:10:52 -506.800248 25.659645 BFGS: 222 17:10:52 -510.852043 26.110101 BFGS: 223 17:10:52 -514.197968 26.439240 BFGS: 224 17:10:52 -516.988855 26.693263 BFGS: 225 17:10:52 -519.350296 26.875533 BFGS: 226 17:10:52 -521.388671 26.994684 BFGS: 227 17:10:52 -523.189108 27.055002 BFGS: 228 17:10:52 -524.812992 27.064307 BFGS: 229 17:10:52 -526.306830 27.053542 BFGS: 230 17:10:52 -527.701327 26.994492 BFGS: 231 17:10:52 -529.026045 26.905272 BFGS: 232 17:10:52 -530.293290 26.809164 BFGS: 233 17:10:53 -531.522320 26.671318 BFGS: 234 17:10:53 -532.715187 26.513877 BFGS: 235 17:10:53 -533.891658 26.342725 BFGS: 236 17:10:53 -535.039701 26.141757 BFGS: 237 17:10:53 -536.188838 25.925573 BFGS: 238 17:10:54 -537.308048 25.692265 BFGS: 239 17:10:54 -538.442371 25.417298 BFGS: 240 17:10:54 -539.548486 25.121191 BFGS: 241 17:10:54 -540.668636 24.832213 BFGS: 242 17:10:54 -541.773608 24.499527 BFGS: 243 17:10:54 -542.884931 24.142007 BFGS: 244 17:10:54 -543.990021 23.744455 BFGS: 245 17:10:54 -545.097716 23.294017 BFGS: 246 17:10:54 -546.203752 22.793514 BFGS: 247 17:10:54 -547.314130 22.264961 BFGS: 248 17:10:54 -548.424831 21.730146 BFGS: 249 17:10:54 -549.535075 21.108136 BFGS: 250 17:10:54 -550.645797 20.415941 BFGS: 251 17:10:54 -551.759464 19.661514 BFGS: 252 17:10:54 -552.873850 18.827670 BFGS: 253 17:10:55 -553.991396 18.663013 BFGS: 254 17:10:55 -555.110036 18.712386 BFGS: 255 17:10:55 -556.231345 18.751415 BFGS: 256 17:10:55 -557.354542 18.781018 BFGS: 257 17:10:55 -558.480682 18.798854 BFGS: 258 17:10:55 -559.612152 18.807272 BFGS: 259 17:10:55 -560.753444 18.805374 BFGS: 260 17:10:55 -561.908785 18.794932 BFGS: 261 17:10:55 -563.095113 18.777473 BFGS: 262 17:10:55 -564.329986 18.756320 BFGS: 263 17:10:55 -565.669965 18.726573 BFGS: 264 17:10:55 -567.222537 18.679019 BFGS: 265 17:10:55 -569.249241 18.487391 BFGS: 266 17:10:55 -571.207100 18.991311 BFGS: 267 17:10:55 -573.174754 20.997607 BFGS: 268 17:10:55 -575.161576 22.900885 BFGS: 269 17:10:55 -577.094739 24.074306 BFGS: 270 17:10:55 -578.922618 24.118195 BFGS: 271 17:10:56 -580.766094 21.991546 BFGS: 272 17:10:56 -582.865827 18.017564 BFGS: 273 17:10:56 -584.520111 16.887911 BFGS: 274 17:10:56 -585.226369 16.213378 BFGS: 275 17:10:56 -586.117008 15.521639 BFGS: 276 17:10:56 -587.019786 14.905976 BFGS: 277 17:10:56 -587.916921 14.337222 BFGS: 278 17:10:56 -588.796225 13.804146 BFGS: 279 17:10:56 -589.655821 13.306759 BFGS: 280 17:10:56 -590.487996 12.847074 BFGS: 281 17:10:56 -591.297691 12.425193 BFGS: 282 17:10:56 -592.089252 12.028078 BFGS: 283 17:10:56 -592.863845 11.657196 BFGS: 284 17:10:56 -593.626555 11.304055 BFGS: 285 17:10:56 -594.379015 10.969546 BFGS: 286 17:10:56 -595.117370 10.651778 BFGS: 287 17:10:56 -595.851205 10.335474 BFGS: 288 17:10:57 -596.570289 10.152367 BFGS: 289 17:10:57 -597.287225 10.617501 BFGS: 290 17:10:57 -597.986837 11.098694 BFGS: 291 17:10:58 -598.681284 11.519307 BFGS: 292 17:10:58 -599.350827 11.968653 BFGS: 293 17:10:59 -600.013682 12.312215 BFGS: 294 17:10:59 -600.640869 12.708833 BFGS: 295 17:11:00 -601.258196 12.943672 BFGS: 296 17:11:00 -601.822346 13.285661 BFGS: 297 17:11:01 -602.377047 13.323508 BFGS: 298 17:11:02 -602.849963 13.652300 BFGS: 299 17:11:02 -603.321034 13.354190 BFGS: 300 17:11:02 -603.685715 13.700038 BFGS: 301 17:11:03 -604.084769 12.860820 BFGS: 302 17:11:03 -604.483848 13.470790 BFGS: 303 17:11:03 -605.197675 12.797594 BFGS: 304 17:11:04 -606.842888 14.137807 BFGS: 305 17:11:04 -608.594206 15.973222 BFGS: 306 17:11:05 -610.295789 18.814209 BFGS: 307 17:11:05 -611.396718 20.040260 BFGS: 308 17:11:05 -612.107303 20.518411 BFGS: 309 17:11:06 -612.661747 20.585346 BFGS: 310 17:11:06 -613.214737 20.431282 BFGS: 311 17:11:07 -613.833105 19.816572 BFGS: 312 17:11:07 -614.534482 18.859332 BFGS: 313 17:11:07 -615.270921 17.785090 BFGS: 314 17:11:07 -615.607184 17.372171 BFGS: 315 17:11:07 -615.755726 17.263363 BFGS: 316 17:11:07 -615.916239 17.056590 BFGS: 317 17:11:08 -616.160270 16.657906 BFGS: 318 17:11:08 -616.728496 16.230241 BFGS: 319 17:11:09 -617.891688 18.191494 BFGS: 320 17:11:09 -619.565114 20.009482 BFGS: 321 17:11:09 -621.397286 20.986408 BFGS: 322 17:11:09 -623.382163 21.329305 BFGS: 323 17:11:09 -625.477881 21.226576 BFGS: 324 17:11:09 -627.622024 20.697734 BFGS: 325 17:11:09 -629.740498 19.861462 BFGS: 326 17:11:09 -631.799247 18.632108 BFGS: 327 17:11:09 -633.727482 17.471743 BFGS: 328 17:11:09 -635.580422 15.776721 BFGS: 329 17:11:10 -637.254853 14.820136 BFGS: 330 17:11:10 -638.883910 13.419696 BFGS: 331 17:11:10 -640.410209 12.346286 BFGS: 332 17:11:10 -641.887927 11.179181 BFGS: 333 17:11:10 -643.297229 9.945444 BFGS: 334 17:11:10 -644.621618 8.558258 BFGS: 335 17:11:10 -645.776271 8.594276 BFGS: 336 17:11:10 -646.453701 9.949068 BFGS: 337 17:11:10 -646.518033 10.188480 BFGS: 338 17:11:10 -646.533743 9.810531 BFGS: 339 17:11:10 -646.541233 9.615970 BFGS: 340 17:11:11 -646.553449 9.282342 BFGS: 341 17:11:11 -646.570625 8.943630 BFGS: 342 17:11:12 -646.598224 8.648255 BFGS: 343 17:11:12 -646.647999 8.418660 BFGS: 344 17:11:12 -646.726593 8.352788 BFGS: 345 17:11:13 -646.868711 8.417678 BFGS: 346 17:11:13 -647.065850 8.466418 BFGS: 347 17:11:14 -647.337558 8.184961 BFGS: 348 17:11:14 -647.588721 7.380083 BFGS: 349 17:11:15 -647.681465 6.634720 BFGS: 350 17:11:15 -647.696080 6.384239 BFGS: 351 17:11:16 -647.702581 6.343810 BFGS: 352 17:11:16 -647.716104 6.396187 BFGS: 353 17:11:17 -647.842155 6.625523 BFGS: 354 17:11:17 -648.220916 7.056545 BFGS: 355 17:11:17 -648.648315 7.087608 BFGS: 356 17:11:18 -648.752534 6.956422 BFGS: 357 17:11:18 -648.810054 6.244340 BFGS: 358 17:11:18 -648.822264 6.537512 BFGS: 359 17:11:19 -648.828878 6.635471 BFGS: 360 17:11:19 -648.847079 6.908038 BFGS: 361 17:11:19 -648.878579 7.082323 BFGS: 362 17:11:20 -648.961681 7.473388 BFGS: 363 17:11:20 -649.176864 7.838309 BFGS: 364 17:11:20 -649.594020 8.363886 BFGS: 365 17:11:21 -650.129730 8.724424 BFGS: 366 17:11:21 -650.712879 8.978506 BFGS: 367 17:11:21 -651.304152 9.063042 BFGS: 368 17:11:22 -651.831718 8.916052 BFGS: 369 17:11:22 -652.281429 8.575073 BFGS: 370 17:11:23 -652.660661 8.067379 BFGS: 371 17:11:23 -652.987752 7.461060 BFGS: 372 17:11:23 -653.273968 6.815733 BFGS: 373 17:11:24 -653.530297 6.143145 BFGS: 374 17:11:24 -653.759788 5.463995 BFGS: 375 17:11:24 -653.962942 4.790615 BFGS: 376 17:11:25 -654.138446 4.141273 BFGS: 377 17:11:25 -654.287763 3.521475 BFGS: 378 17:11:25 -654.410227 2.933549 BFGS: 379 17:11:26 -654.506492 2.381118 BFGS: 380 17:11:26 -654.574367 1.883041 BFGS: 381 17:11:26 -654.615482 1.460775 BFGS: 382 17:11:27 -654.620351 1.116775 BFGS: 383 17:11:27 -654.626100 1.148486 BFGS: 384 17:11:27 -654.629964 1.169624 BFGS: 385 17:11:27 -654.632086 1.151448 BFGS: 386 17:11:28 -654.635110 1.163250 BFGS: 387 17:11:28 -654.635646 1.171105 BFGS: 388 17:11:28 -654.635897 1.184295 BFGS: 389 17:11:29 -654.636037 1.190845 BFGS: 390 17:11:29 -654.636137 1.196070 BFGS: 391 17:11:29 -654.636194 1.194489 BFGS: 392 17:11:30 -654.636239 1.192224 BFGS: 393 17:11:30 -654.636267 1.190468 BFGS: 394 17:11:30 -654.636282 1.191769 BFGS: 395 17:11:30 -654.636290 1.194769 BFGS: 396 17:11:31 -654.636294 1.198908 BFGS: 397 17:11:31 -654.636296 1.202732 BFGS: 398 17:11:31 -654.636297 1.206427 BFGS: 399 17:11:32 -654.636297 1.208519 BFGS: 400 17:11:32 -654.636298 1.210357 BFGS: 401 17:11:33 -654.636298 1.210745 BFGS: 402 17:11:33 -654.636298 1.211432 BFGS: 403 17:11:34 -654.636298 1.211662 BFGS: 404 17:11:34 -654.636298 1.212325 BFGS: 405 17:11:34 -654.636299 1.213150 BFGS: 406 17:11:34 -654.636302 1.214589 BFGS: 407 17:11:34 -654.636308 1.216854 BFGS: 408 17:11:35 -654.636326 1.220631 BFGS: 409 17:11:35 -654.636372 1.226904 BFGS: 410 17:11:35 -654.636492 1.237584 BFGS: 411 17:11:36 -654.636806 1.256182 BFGS: 412 17:11:36 -654.637630 1.289674 BFGS: 413 17:11:36 -654.639794 1.352385 BFGS: 414 17:11:36 -654.645518 1.474901 BFGS: 415 17:11:37 -654.661099 1.726154 BFGS: 416 17:11:37 -654.709258 2.338699 BFGS: 417 17:11:37 -654.774691 2.919162 BFGS: 418 17:11:38 -654.848626 3.439498 BFGS: 419 17:11:38 -654.859822 5.887304 BFGS: 420 17:11:38 -655.120373 6.001104 BFGS: 421 17:11:39 -656.682257 4.673333 BFGS: 422 17:11:39 -658.427252 3.942388 BFGS: 423 17:11:39 -660.715368 3.906281 BFGS: 424 17:11:40 -663.638024 5.046136 BFGS: 425 17:11:40 -667.109313 6.141329 BFGS: 426 17:11:40 -671.052423 7.143764 BFGS: 427 17:11:40 -675.417291 8.007536 BFGS: 428 17:11:40 -680.121327 8.594250 BFGS: 429 17:11:40 -685.019101 8.638480 BFGS: 430 17:11:41 -689.295924 9.399523 BFGS: 431 17:11:41 -692.495179 8.938330 BFGS: 432 17:11:41 -695.155682 8.645455 BFGS: 433 17:11:41 -697.254310 7.907826 BFGS: 434 17:11:41 -699.127077 7.106848 BFGS: 435 17:11:41 -700.722855 5.994577 BFGS: 436 17:11:41 -702.218240 4.890900 BFGS: 437 17:11:41 -703.335561 3.389923 BFGS: 438 17:11:41 -704.421528 2.011255 BFGS: 439 17:11:41 -704.859999 1.451856 BFGS: 440 17:11:41 -704.987854 1.182071 BFGS: 441 17:11:41 -705.023420 0.447684 BFGS: 442 17:11:41 -705.029672 0.398389 BFGS: 443 17:11:41 -705.034899 0.263267 BFGS: 444 17:11:41 -705.038463 0.202684 BFGS: 445 17:11:41 -705.039244 0.176420 BFGS: 446 17:11:41 -705.041043 0.221743 BFGS: 447 17:11:42 -705.045130 0.345128 BFGS: 448 17:11:42 -705.050272 0.419768 BFGS: 449 17:11:42 -705.056312 0.311470 BFGS: 450 17:11:42 -705.059065 0.129499 BFGS: 451 17:11:42 -705.059514 0.016090 BFGS: 452 17:11:42 -705.059545 0.005543 BFGS: 453 17:11:42 -705.059546 0.000889 BFGS: 454 17:11:42 -705.059546 0.000058 BFGS: 455 17:11:42 -705.059546 0.000010 BFGS: 456 17:11:42 -705.059546 0.000001 BFGS: 457 17:11:42 -705.059546 0.000000 BFGS: 458 17:11:42 -705.059546 0.000000 BFGS: 459 17:11:42 -705.059546 0.000000 BFGS: 460 17:11:42 -705.059546 0.000000 Minimization converged after 460 steps. Maximum force component: 4.096897929292539e-09 eV/Angstrom Maximum stress component: 1.2660956616575137e-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 7.05657754e-13 2.50000000e-01] [8.01058821e-01 1.00000000e+00 2.50000000e-01] [7.05879799e-13 8.01058821e-01 7.50000000e-01] [1.00000000e+00 1.98941179e-01 7.50000000e-01]] cellpar = Cell([[6.3885157599527895, -3.149571362259129e-08, -1.588548357685076e-26], [3.1495713622591084e-08, 6.388515759952758, -1.4898720470617002e-18], [3.6209958103118285e-29, -1.1627232856998475e-18, 2.0456375801144318]]) forces = [[-1.45610206e-09 -8.34566740e-10 2.63545267e-10] [ 1.45610206e-09 8.34566740e-10 2.63545267e-10] [-8.34566740e-10 1.45610206e-09 -2.63545267e-10] [ 8.34566740e-10 -1.45610206e-09 -2.63545267e-10] [-1.45610206e-09 -8.34566740e-10 2.63545267e-10] [ 1.45610206e-09 8.34566740e-10 2.63545267e-10] [-8.34566740e-10 1.45610206e-09 -2.63545267e-10] [ 8.34566740e-10 -1.45610206e-09 -2.63545267e-10] [ 1.12604824e-10 1.37786726e-09 -1.42693275e-09] [-1.12604824e-10 -1.37786726e-09 -1.42693275e-09] [ 1.37786726e-09 -1.12604824e-10 1.42693275e-09] [-1.37786726e-09 1.12604824e-10 1.42693275e-09] [ 1.12604824e-10 1.37786726e-09 -1.42693275e-09] [-1.12604824e-10 -1.37786726e-09 -1.42693275e-09] [ 1.37786726e-09 -1.12604824e-10 1.42693275e-09] [-1.37786726e-09 1.12604824e-10 1.42693275e-09] [-4.09689793e-09 -9.07679462e-11 -1.51713475e-09] [ 4.09689793e-09 9.07679462e-11 -1.51713475e-09] [-9.07679462e-11 4.09689793e-09 1.51713475e-09] [ 9.07679462e-11 -4.09689793e-09 1.51713475e-09] [-4.09689793e-09 -9.07679462e-11 -1.51713475e-09] [ 4.09689793e-09 9.07679462e-11 -1.51713475e-09] [-9.07679462e-11 4.09689793e-09 1.51713475e-09] [ 9.07679462e-11 -4.09689793e-09 1.51713475e-09]] stress = [4.02653913e-11 4.02653913e-11 1.26609566e-10 5.57664489e-29 1.20726265e-31 1.53710439e-35] energy per atom = -29.377481086770945 =============================================== 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.