element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC48_15_ae3f_2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2218', '1.7345399', '1.0053449', '120.1697', '0.38297265', '0.26809323', '0.12365979', '0.94272102', '0.3097446', '0.10419553', '0.3288151', '0.017903941', '0.21138494', '0.47811122', '0.14057703', '0.10837587', '0.073344259', '0.50606235', '0.15851462', '0.54012699'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.38297265 0.25 ] [0.26809323 0.12365979 0.94272102] [0.3097446 0.10419553 0.3288151 ] [0.01790394 0.21138494 0.47811122] [0.14057703 0.10837587 0.07334426] [0.50606235 0.15851462 0.54012699]] spacegroup = 15 cell = [[7.2218, 0, 0], [0, 12.5265, 0], [-3.6488070820091, 0, 6.2769112657644]] ========================================= Step Time Energy fmax BFGS: 0 11:49:25 -237.454710 20.420058 BFGS: 1 11:49:25 -263.967907 19.506250 BFGS: 2 11:49:25 -284.906026 16.623949 BFGS: 3 11:49:25 -301.725560 14.022893 BFGS: 4 11:49:25 -317.786485 11.435217 BFGS: 5 11:49:25 -330.234887 11.308359 BFGS: 6 11:49:25 -339.288799 8.885718 BFGS: 7 11:49:26 -345.013452 4.826600 BFGS: 8 11:49:26 -349.848993 4.116759 BFGS: 9 11:49:26 -352.135063 4.260754 BFGS: 10 11:49:26 -353.524538 4.795115 BFGS: 11 11:49:26 -354.602390 5.256295 BFGS: 12 11:49:26 -355.564350 5.617688 BFGS: 13 11:49:27 -356.487674 5.915108 BFGS: 14 11:49:27 -357.403574 6.171718 BFGS: 15 11:49:27 -358.323831 6.407351 BFGS: 16 11:49:27 -359.252223 6.623874 BFGS: 17 11:49:27 -360.189156 6.829809 BFGS: 18 11:49:28 -361.132262 7.028035 BFGS: 19 11:49:29 -362.079320 7.220694 BFGS: 20 11:49:29 -363.028579 7.404974 BFGS: 21 11:49:29 -363.978373 7.580901 BFGS: 22 11:49:30 -364.927142 7.749372 BFGS: 23 11:49:30 -365.873387 7.902120 BFGS: 24 11:49:30 -366.816456 8.050302 BFGS: 25 11:49:31 -367.753109 8.183765 BFGS: 26 11:49:31 -368.677701 8.301434 BFGS: 27 11:49:32 -369.585170 8.448854 BFGS: 28 11:49:32 -370.475775 8.622443 BFGS: 29 11:49:33 -371.350288 8.790083 BFGS: 30 11:49:33 -372.206869 8.951635 BFGS: 31 11:49:33 -373.046603 9.106900 BFGS: 32 11:49:34 -373.872773 9.255679 BFGS: 33 11:49:34 -374.688624 9.400859 BFGS: 34 11:49:35 -375.497334 9.547349 BFGS: 35 11:49:35 -376.301012 9.684424 BFGS: 36 11:49:36 -377.102503 9.818945 BFGS: 37 11:49:36 -377.903743 9.951419 BFGS: 38 11:49:37 -378.705413 10.081851 BFGS: 39 11:49:37 -379.507558 10.210590 BFGS: 40 11:49:38 -380.307058 10.339200 BFGS: 41 11:49:38 -381.093825 10.460474 BFGS: 42 11:49:38 -381.849324 10.578104 BFGS: 43 11:49:39 -382.544515 10.676249 BFGS: 44 11:49:39 -383.272916 10.758474 BFGS: 45 11:49:40 -383.992343 10.829633 BFGS: 46 11:49:40 -384.712627 10.897030 BFGS: 47 11:49:41 -385.436519 10.962433 BFGS: 48 11:49:41 -386.162313 11.028121 BFGS: 49 11:49:42 -386.919514 11.089275 BFGS: 50 11:49:42 -387.734477 11.153805 BFGS: 51 11:49:43 -388.623914 11.225317 BFGS: 52 11:49:43 -389.595844 11.302305 BFGS: 53 11:49:44 -390.650121 11.386134 BFGS: 54 11:49:44 -391.791036 11.476010 BFGS: 55 11:49:45 -393.026734 11.575677 BFGS: 56 11:49:45 -394.368238 11.679050 BFGS: 57 11:49:46 -395.827921 11.795668 BFGS: 58 11:49:46 -397.421094 11.915014 BFGS: 59 11:49:47 -399.164917 12.043327 BFGS: 60 11:49:47 -401.079043 12.184481 BFGS: 61 11:49:48 -403.194379 12.331836 BFGS: 62 11:49:48 -405.542486 12.533323 BFGS: 63 11:49:49 -408.170630 12.796544 BFGS: 64 11:49:49 -411.139711 13.081216 BFGS: 65 11:49:50 -414.523406 13.381703 BFGS: 66 11:49:51 -418.414563 13.702249 BFGS: 67 11:49:51 -422.934524 14.034789 BFGS: 68 11:49:52 -428.232474 14.372440 BFGS: 69 11:49:53 -434.501161 14.691092 BFGS: 70 11:49:53 -441.723140 14.946507 BFGS: 71 11:49:54 -449.782496 15.039171 BFGS: 72 11:49:54 -457.833433 14.846812 BFGS: 73 11:49:55 -464.017715 14.652260 BFGS: 74 11:49:55 -469.133728 14.592429 BFGS: 75 11:49:56 -473.809601 14.581353 BFGS: 76 11:49:56 -477.844258 14.601079 BFGS: 77 11:49:57 -481.237160 14.624044 BFGS: 78 11:49:57 -484.029173 14.660434 BFGS: 79 11:49:58 -486.476040 14.709959 BFGS: 80 11:49:58 -488.778234 14.760905 BFGS: 81 11:49:58 -491.024937 14.800653 BFGS: 82 11:49:59 -493.247295 14.828170 BFGS: 83 11:49:59 -495.451397 14.842704 BFGS: 84 11:49:59 -497.631260 14.847466 BFGS: 85 11:50:00 -499.779535 14.838752 BFGS: 86 11:50:00 -501.894157 14.817510 BFGS: 87 11:50:00 -503.969965 14.788198 BFGS: 88 11:50:00 -506.006241 14.752243 BFGS: 89 11:50:01 -508.008706 14.711116 BFGS: 90 11:50:01 -509.979537 14.662229 BFGS: 91 11:50:01 -511.928785 14.611983 BFGS: 92 11:50:01 -513.855653 14.554013 BFGS: 93 11:50:02 -515.772103 14.497821 BFGS: 94 11:50:02 -517.671385 14.432521 BFGS: 95 11:50:03 -519.568109 14.374765 BFGS: 96 11:50:03 -521.445166 14.307565 BFGS: 97 11:50:04 -523.316173 14.254859 BFGS: 98 11:50:04 -525.154691 14.190615 BFGS: 99 11:50:05 -526.981843 14.147141 BFGS: 100 11:50:05 -528.769176 14.099197 BFGS: 101 11:50:05 -530.530487 14.064787 BFGS: 102 11:50:06 -532.251766 14.023717 BFGS: 103 11:50:06 -533.946286 13.995646 BFGS: 104 11:50:07 -535.608716 13.963733 BFGS: 105 11:50:07 -537.247428 13.936250 BFGS: 106 11:50:07 -538.864135 13.911761 BFGS: 107 11:50:08 -540.464880 13.887685 BFGS: 108 11:50:08 -542.051877 13.864066 BFGS: 109 11:50:09 -543.629723 13.841243 BFGS: 110 11:50:09 -545.202027 13.818471 BFGS: 111 11:50:10 -546.772943 13.800107 BFGS: 112 11:50:11 -548.343425 13.776982 BFGS: 113 11:50:11 -549.920833 13.756223 BFGS: 114 11:50:11 -551.505158 13.732533 BFGS: 115 11:50:12 -553.103758 13.708107 BFGS: 116 11:50:12 -554.725760 13.682852 BFGS: 117 11:50:13 -556.380453 13.655501 BFGS: 118 11:50:13 -558.080599 13.625764 BFGS: 119 11:50:14 -559.842250 13.592744 BFGS: 120 11:50:14 -561.690968 13.554824 BFGS: 121 11:50:14 -563.649974 13.502982 BFGS: 122 11:50:14 -565.729430 13.434529 BFGS: 123 11:50:15 -567.905478 13.346797 BFGS: 124 11:50:16 -570.101345 13.230443 BFGS: 125 11:50:16 -572.220165 13.096428 BFGS: 126 11:50:17 -574.231546 12.951068 BFGS: 127 11:50:17 -576.133204 12.799033 BFGS: 128 11:50:18 -577.938383 12.641700 BFGS: 129 11:50:18 -579.660503 12.935572 BFGS: 130 11:50:19 -581.304507 13.279085 BFGS: 131 11:50:20 -582.886966 13.571946 BFGS: 132 11:50:20 -584.417984 13.825137 BFGS: 133 11:50:21 -585.911546 14.034129 BFGS: 134 11:50:22 -587.378310 14.199265 BFGS: 135 11:50:23 -588.829248 14.322298 BFGS: 136 11:50:23 -590.275521 14.403221 BFGS: 137 11:50:24 -591.727126 14.441894 BFGS: 138 11:50:25 -593.196374 14.435707 BFGS: 139 11:50:25 -594.688793 14.385677 BFGS: 140 11:50:26 -596.216877 14.286593 BFGS: 141 11:50:26 -597.782979 14.129281 BFGS: 142 11:50:26 -599.389413 13.910790 BFGS: 143 11:50:27 -601.029926 13.632138 BFGS: 144 11:50:27 -602.685596 13.301016 BFGS: 145 11:50:27 -604.330812 12.922706 BFGS: 146 11:50:28 -605.897160 12.553841 BFGS: 147 11:50:29 -607.365537 12.214077 BFGS: 148 11:50:29 -608.742157 11.910847 BFGS: 149 11:50:30 -610.038066 11.641128 BFGS: 150 11:50:31 -611.271212 11.395927 BFGS: 151 11:50:31 -612.454887 11.222703 BFGS: 152 11:50:32 -613.598466 11.205130 BFGS: 153 11:50:32 -614.709133 11.196177 BFGS: 154 11:50:33 -615.790491 11.194315 BFGS: 155 11:50:33 -616.847434 11.198545 BFGS: 156 11:50:34 -617.882890 11.202987 BFGS: 157 11:50:35 -618.901482 11.209797 BFGS: 158 11:50:36 -619.906509 11.217696 BFGS: 159 11:50:36 -620.899430 11.222891 BFGS: 160 11:50:37 -621.881191 11.226271 BFGS: 161 11:50:37 -622.853404 11.229843 BFGS: 162 11:50:38 -623.816957 11.229622 BFGS: 163 11:50:38 -624.773709 11.228456 BFGS: 164 11:50:39 -625.724613 11.225856 BFGS: 165 11:50:40 -626.671112 11.223390 BFGS: 166 11:50:40 -627.614515 11.221457 BFGS: 167 11:50:40 -628.556086 11.220603 BFGS: 168 11:50:41 -629.497344 11.226173 BFGS: 169 11:50:41 -630.438754 11.227564 BFGS: 170 11:50:42 -631.380633 11.229723 BFGS: 171 11:50:42 -632.323390 11.232391 BFGS: 172 11:50:43 -633.267153 11.235725 BFGS: 173 11:50:44 -634.211586 11.236471 BFGS: 174 11:50:44 -635.156052 11.234738 BFGS: 175 11:50:45 -636.100211 11.231178 BFGS: 176 11:50:46 -637.043533 11.224235 BFGS: 177 11:50:46 -637.985865 11.217406 BFGS: 178 11:50:47 -638.926650 11.207015 BFGS: 179 11:50:47 -639.865524 11.190715 BFGS: 180 11:50:48 -640.803964 11.172172 BFGS: 181 11:50:48 -641.742351 11.188060 BFGS: 182 11:50:49 -642.680670 11.524784 BFGS: 183 11:50:50 -643.619781 11.874525 BFGS: 184 11:50:50 -644.560167 12.223234 BFGS: 185 11:50:51 -645.502184 12.586403 BFGS: 186 11:50:52 -646.445011 12.947747 BFGS: 187 11:50:52 -647.390039 13.325753 BFGS: 188 11:50:53 -648.336917 13.702284 BFGS: 189 11:50:54 -649.285568 14.095669 BFGS: 190 11:50:54 -650.235999 14.485420 BFGS: 191 11:50:55 -651.189406 14.893096 BFGS: 192 11:50:55 -652.146187 15.296067 BFGS: 193 11:50:56 -653.104146 15.718018 BFGS: 194 11:50:57 -654.062848 16.134603 BFGS: 195 11:50:57 -655.023852 16.573286 BFGS: 196 11:50:58 -655.987267 17.008991 BFGS: 197 11:50:59 -656.952592 17.459064 BFGS: 198 11:50:59 -657.923649 17.911038 BFGS: 199 11:51:00 -658.898183 18.374988 BFGS: 200 11:51:01 -659.876822 18.840405 BFGS: 201 11:51:02 -660.860203 19.315846 BFGS: 202 11:51:03 -661.847622 19.794005 BFGS: 203 11:51:03 -662.838911 20.283727 BFGS: 204 11:51:04 -663.835133 20.776292 BFGS: 205 11:51:05 -664.836720 21.279035 BFGS: 206 11:51:05 -665.843043 21.784227 BFGS: 207 11:51:06 -666.853543 22.300484 BFGS: 208 11:51:06 -667.873104 22.821825 BFGS: 209 11:51:07 -668.900785 23.351476 BFGS: 210 11:51:07 -669.935243 23.887006 BFGS: 211 11:51:07 -670.975804 24.426157 BFGS: 212 11:51:08 -672.022266 24.973088 BFGS: 213 11:51:10 -673.075078 25.524864 BFGS: 214 11:51:10 -674.135275 26.085388 BFGS: 215 11:51:10 -675.203488 26.648222 BFGS: 216 11:51:11 -676.281524 27.218548 BFGS: 217 11:51:12 -677.367415 27.787834 BFGS: 218 11:51:13 -678.458185 28.359270 BFGS: 219 11:51:13 -679.554287 28.931320 BFGS: 220 11:51:14 -680.656700 29.506124 BFGS: 221 11:51:14 -681.765532 30.084616 BFGS: 222 11:51:15 -682.879752 30.658253 BFGS: 223 11:51:15 -683.999376 31.229637 BFGS: 224 11:51:16 -685.123622 31.794317 BFGS: 225 11:51:16 -686.251979 32.352974 BFGS: 226 11:51:17 -687.380493 32.902708 BFGS: 227 11:51:18 -688.511022 33.449826 BFGS: 228 11:51:18 -689.645126 33.987171 BFGS: 229 11:51:19 -690.782367 34.516402 BFGS: 230 11:51:19 -691.919810 35.027853 BFGS: 231 11:51:20 -693.055867 35.527350 BFGS: 232 11:51:21 -694.189517 36.013969 BFGS: 233 11:51:21 -695.325351 36.499245 BFGS: 234 11:51:21 -696.468547 36.978221 BFGS: 235 11:51:22 -697.616108 37.443735 BFGS: 236 11:51:22 -698.765443 37.884375 BFGS: 237 11:51:23 -699.894299 38.314324 BFGS: 238 11:51:24 -700.989202 38.714777 BFGS: 239 11:51:24 -702.061885 39.122233 BFGS: 240 11:51:25 -703.138154 39.517738 BFGS: 241 11:51:26 -704.235753 39.931665 BFGS: 242 11:51:26 -705.332333 40.288654 BFGS: 243 11:51:26 -706.399253 40.667669 BFGS: 244 11:51:27 -707.423390 40.989009 BFGS: 245 11:51:27 -708.445975 41.380529 BFGS: 246 11:51:28 -709.492868 41.736695 BFGS: 247 11:51:28 -710.561072 42.104840 BFGS: 248 11:51:28 -711.600530 42.421708 BFGS: 249 11:51:28 -712.607326 42.755513 BFGS: 250 11:51:29 -713.611123 43.091746 BFGS: 251 11:51:29 -714.638949 43.441053 BFGS: 252 11:51:29 -715.678275 43.768226 BFGS: 253 11:51:30 -716.713408 44.081633 BFGS: 254 11:51:31 -717.727821 44.380994 BFGS: 255 11:51:31 -718.722732 44.675725 BFGS: 256 11:51:32 -719.733234 44.984114 BFGS: 257 11:51:33 -720.791120 45.354743 BFGS: 258 11:51:33 -721.871880 45.921810 BFGS: 259 11:51:34 -722.912908 46.355259 BFGS: 260 11:51:35 -723.896979 46.666821 BFGS: 261 11:51:35 -724.900205 47.064556 BFGS: 262 11:51:36 -725.976973 47.666817 BFGS: 263 11:51:36 -727.121530 48.413039 BFGS: 264 11:51:36 -728.256156 49.089713 BFGS: 265 11:51:37 -729.355688 50.167191 BFGS: 266 11:51:37 -730.495941 50.854192 BFGS: 267 11:51:38 -731.657607 51.725687 BFGS: 268 11:51:38 -732.834804 52.544154 BFGS: 269 11:51:39 -734.005366 53.347423 BFGS: 270 11:51:40 -735.168693 54.149919 BFGS: 271 11:51:40 -736.304717 54.880893 BFGS: 272 11:51:41 -737.418024 55.561268 BFGS: 273 11:51:41 -738.532633 56.266981 BFGS: 274 11:51:42 -739.576648 56.751202 BFGS: 275 11:51:42 -740.685768 57.489041 BFGS: 276 11:51:43 -741.694906 57.878845 BFGS: 277 11:51:44 -742.745894 58.435877 BFGS: 278 11:51:45 -743.750962 58.834018 BFGS: 279 11:51:45 -744.761115 59.255772 BFGS: 280 11:51:45 -745.760476 59.638085 BFGS: 281 11:51:46 -746.760816 60.022764 BFGS: 282 11:51:46 -747.769041 60.423140 BFGS: 283 11:51:47 -748.698912 60.552564 BFGS: 284 11:51:47 -749.519704 60.394859 BFGS: 285 11:51:48 -750.610401 60.879069 BFGS: 286 11:51:48 -751.653523 62.363502 BFGS: 287 11:51:49 -752.731665 62.650891 BFGS: 288 11:51:49 -753.957984 63.150058 BFGS: 289 11:51:50 -754.982919 64.518141 BFGS: 290 11:51:51 -756.201938 65.576612 BFGS: 291 11:51:52 -757.474721 66.506631 BFGS: 292 11:51:52 -758.667728 67.574219 BFGS: 293 11:51:53 -759.691657 68.901913 BFGS: 294 11:51:53 -760.680832 70.207555 BFGS: 295 11:51:54 -761.646082 71.526177 BFGS: 296 11:51:55 -762.595053 72.822332 BFGS: 297 11:51:56 -763.540319 74.093954 BFGS: 298 11:51:57 -764.489223 75.335109 BFGS: 299 11:51:57 -765.446238 76.553469 BFGS: 300 11:51:58 -766.411077 77.745455 BFGS: 301 11:51:59 -767.386926 78.918834 BFGS: 302 11:51:59 -768.375624 80.070837 BFGS: 303 11:52:01 -769.377899 81.209647 BFGS: 304 11:52:01 -770.393840 82.330763 BFGS: 305 11:52:02 -771.420797 83.445160 BFGS: 306 11:52:02 -772.464981 84.546429 BFGS: 307 11:52:03 -773.525591 85.641499 BFGS: 308 11:52:04 -774.601836 86.740341 BFGS: 309 11:52:05 -775.691401 87.841814 BFGS: 310 11:52:06 -776.798051 88.946555 BFGS: 311 11:52:06 -777.921987 90.057887 BFGS: 312 11:52:07 -779.062763 91.181322 BFGS: 313 11:52:08 -780.217078 92.314618 BFGS: 314 11:52:09 -781.391247 93.463393 BFGS: 315 11:52:10 -782.585209 94.624821 BFGS: 316 11:52:10 -783.797657 95.807603 BFGS: 317 11:52:11 -785.027792 97.010449 BFGS: 318 11:52:11 -786.277219 98.233956 BFGS: 319 11:52:12 -787.543935 99.473316 BFGS: 320 11:52:12 -788.826996 100.739198 BFGS: 321 11:52:12 -790.127924 102.014574 BFGS: 322 11:52:13 -791.439513 103.320635 BFGS: 323 11:52:14 -792.757935 104.623668 BFGS: 324 11:52:15 -794.081961 105.941147 BFGS: 325 11:52:15 -795.414583 107.259964 BFGS: 326 11:52:17 -796.755337 108.599758 BFGS: 327 11:52:18 -798.107232 109.933493 BFGS: 328 11:52:19 -799.468745 111.304525 BFGS: 329 11:52:19 -800.841200 112.661147 BFGS: 330 11:52:20 -802.227969 114.069573 BFGS: 331 11:52:20 -803.631585 115.450055 BFGS: 332 11:52:21 -805.051378 116.896306 BFGS: 333 11:52:22 -806.491384 118.309938 BFGS: 334 11:52:23 -807.952121 119.788900 BFGS: 335 11:52:23 -809.423726 121.235784 BFGS: 336 11:52:24 -810.907265 122.727196 BFGS: 337 11:52:25 -812.401655 124.194201 BFGS: 338 11:52:26 -813.912558 125.690804 BFGS: 339 11:52:26 -815.439535 127.163757 BFGS: 340 11:52:26 -816.987178 128.660682 BFGS: 341 11:52:27 -818.555810 130.131973 BFGS: 342 11:52:27 -820.150997 131.621470 BFGS: 343 11:52:28 -821.767616 133.070849 BFGS: 344 11:52:28 -823.414857 134.526129 BFGS: 345 11:52:29 -825.030344 135.862793 BFGS: 346 11:52:29 -826.622370 137.146975 BFGS: 347 11:52:30 -828.189508 138.270992 BFGS: 348 11:52:31 -829.759168 139.350547 BFGS: 349 11:52:31 -831.345817 140.221151 BFGS: 350 11:52:32 -832.981408 141.029869 BFGS: 351 11:52:32 -834.692319 141.513383 BFGS: 352 11:52:33 -836.517511 141.961236 BFGS: 353 11:52:33 -838.490578 141.917424 BFGS: 354 11:52:33 -840.637048 141.940600 BFGS: 355 11:52:33 -842.994969 141.355178 BFGS: 356 11:52:34 -845.562084 140.887230 BFGS: 357 11:52:34 -848.388865 139.896457 BFGS: 358 11:52:35 -851.449868 138.895170 BFGS: 359 11:52:36 -854.793068 137.580937 BFGS: 360 11:52:36 -858.374308 136.140180 BFGS: 361 11:52:37 -862.085100 134.608531 BFGS: 362 11:52:37 -865.801694 133.025511 BFGS: 363 11:52:38 -869.489029 131.494757 BFGS: 364 11:52:39 -873.211913 129.923631 BFGS: 365 11:52:40 -876.938078 128.411033 BFGS: 366 11:52:40 -880.703758 126.878583 BFGS: 367 11:52:40 -884.485905 125.400342 BFGS: 368 11:52:41 -888.302842 123.907708 BFGS: 369 11:52:42 -892.140443 122.463555 BFGS: 370 11:52:43 -896.006371 121.008464 BFGS: 371 11:52:43 -899.897106 119.600718 BFGS: 372 11:52:44 -903.807527 118.175721 BFGS: 373 11:52:45 -907.737431 116.804547 BFGS: 374 11:52:45 -911.680235 115.406605 BFGS: 375 11:52:46 -915.638480 114.068680 BFGS: 376 11:52:47 -919.598715 112.690547 BFGS: 377 11:52:47 -923.572307 111.381891 BFGS: 378 11:52:48 -927.537230 110.020171 BFGS: 379 11:52:49 -931.506082 108.735909 BFGS: 380 11:52:50 -935.463420 107.399948 BFGS: 381 11:52:51 -939.417023 106.131145 BFGS: 382 11:52:51 -943.351988 104.816975 BFGS: 383 11:52:52 -947.273250 103.561807 BFGS: 384 11:52:53 -951.170809 102.273713 BFGS: 385 11:52:54 -955.044840 101.030054 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11:55:55 -1347.842166 13.076963 BFGS: 672 11:55:56 -1348.945671 13.163358 BFGS: 673 11:55:56 -1350.020759 13.255769 BFGS: 674 11:55:57 -1351.071305 13.343583 BFGS: 675 11:55:58 -1352.094841 13.422999 BFGS: 676 11:55:58 -1353.092851 13.505444 BFGS: 677 11:55:59 -1354.064283 13.578813 BFGS: 678 11:56:00 -1355.013200 13.637784 BFGS: 679 11:56:01 -1355.929998 13.710562 BFGS: 680 11:56:02 -1356.821424 13.762428 BFGS: 681 11:56:02 -1357.683177 13.824092 BFGS: 682 11:56:03 -1358.516494 13.864437 BFGS: 683 11:56:04 -1359.318859 13.913663 BFGS: 684 11:56:05 -1360.096009 13.933843 BFGS: 685 11:56:06 -1360.838827 13.971816 BFGS: 686 11:56:07 -1361.554594 13.972670 BFGS: 687 11:56:08 -1362.236626 13.989515 BFGS: 688 11:56:08 -1362.891226 13.966698 BFGS: 689 11:56:09 -1363.510390 13.968603 BFGS: 690 11:56:10 -1364.101325 13.921077 BFGS: 691 11:56:11 -1364.656287 13.899671 BFGS: 692 11:56:11 -1365.182681 13.821108 BFGS: 693 11:56:12 -1365.673407 13.776734 BFGS: 694 11:56:12 -1366.134643 13.674855 BFGS: 695 11:56:13 -1366.561590 13.594841 BFGS: 696 11:56:13 -1366.959701 13.455897 BFGS: 697 11:56:14 -1367.324197 13.353894 BFGS: 698 11:56:14 -1367.661483 13.164317 BFGS: 699 11:56:15 -1367.968007 13.039191 BFGS: 700 11:56:16 -1368.251036 12.790105 BFGS: 701 11:56:16 -1368.506574 12.650522 BFGS: 702 11:56:17 -1368.745125 12.325335 BFGS: 703 11:56:18 -1368.961783 12.174452 BFGS: 704 11:56:18 -1369.169497 11.765409 BFGS: 705 11:56:19 -1369.362478 11.587163 BFGS: 706 11:56:19 -1369.555867 11.129429 BFGS: 707 11:56:20 -1369.744141 10.869892 BFGS: 708 11:56:20 -1369.940839 10.747039 BFGS: 709 11:56:22 -1370.139611 10.875561 BFGS: 710 11:56:23 -1370.352111 10.991303 BFGS: 711 11:56:24 -1370.569710 10.941733 BFGS: 712 11:56:25 -1370.772993 10.876372 BFGS: 713 11:56:27 -1370.976070 10.680622 BFGS: 714 11:56:28 -1371.169223 10.483975 BFGS: 715 11:56:29 -1371.361438 10.190128 BFGS: 716 11:56:30 -1371.545328 9.906460 BFGS: 717 11:56:30 -1371.726251 9.556716 BFGS: 718 11:56:30 -1371.899876 9.213031 BFGS: 719 11:56:31 -1372.068715 8.835287 BFGS: 720 11:56:32 -1372.230466 8.710858 BFGS: 721 11:56:32 -1372.386222 8.580427 BFGS: 722 11:56:33 -1372.535004 8.440624 BFGS: 723 11:56:33 -1372.677512 8.290060 BFGS: 724 11:56:34 -1372.813241 8.131491 BFGS: 725 11:56:34 -1372.942463 7.961941 BFGS: 726 11:56:34 -1373.065434 7.788315 BFGS: 727 11:56:34 -1373.182361 7.607622 BFGS: 728 11:56:34 -1373.293691 7.422992 BFGS: 729 11:56:35 -1373.399544 7.232120 BFGS: 730 11:56:35 -1373.500566 7.036666 BFGS: 731 11:56:36 -1373.597227 6.836766 BFGS: 732 11:56:36 -1373.689766 6.634221 BFGS: 733 11:56:36 -1373.779059 6.429081 BFGS: 734 11:56:37 -1373.865616 6.220412 BFGS: 735 11:56:38 -1373.950199 6.009315 BFGS: 736 11:56:39 -1374.033204 5.796596 BFGS: 737 11:56:39 -1374.115552 5.579940 BFGS: 738 11:56:40 -1374.197544 5.362415 BFGS: 739 11:56:40 -1374.279892 5.143744 BFGS: 740 11:56:41 -1374.363128 4.924335 BFGS: 741 11:56:41 -1374.447763 4.704895 BFGS: 742 11:56:42 -1374.534178 4.486375 BFGS: 743 11:56:43 -1374.622820 4.269196 BFGS: 744 11:56:43 -1374.713924 4.054531 BFGS: 745 11:56:44 -1374.807624 3.843783 BFGS: 746 11:56:45 -1374.903989 3.637640 BFGS: 747 11:56:45 -1375.003024 3.437109 BFGS: 748 11:56:46 -1375.104525 3.259799 BFGS: 749 11:56:47 -1375.208139 3.329119 BFGS: 750 11:56:48 -1375.313202 3.381572 BFGS: 751 11:56:48 -1375.419018 3.413640 BFGS: 752 11:56:49 -1375.524106 3.420761 BFGS: 753 11:56:50 -1375.627254 3.391804 BFGS: 754 11:56:50 -1375.726580 3.320221 BFGS: 755 11:56:51 -1375.819876 3.192643 BFGS: 756 11:56:52 -1375.903036 2.992538 BFGS: 757 11:56:52 -1375.958691 2.769497 BFGS: 758 11:56:52 -1376.012638 2.577416 BFGS: 759 11:56:53 -1376.082999 2.379339 BFGS: 760 11:56:54 -1376.126642 2.265422 BFGS: 761 11:56:55 -1376.158497 2.096326 BFGS: 762 11:56:55 -1376.202364 1.894999 BFGS: 763 11:56:56 -1376.243639 1.685182 BFGS: 764 11:56:56 -1376.277495 1.598604 BFGS: 765 11:56:57 -1376.306520 1.494624 BFGS: 766 11:56:58 -1376.330355 1.458323 BFGS: 767 11:56:58 -1376.343814 1.376504 BFGS: 768 11:56:59 -1376.352760 1.401039 BFGS: 769 11:56:59 -1376.365958 1.304443 BFGS: 770 11:57:00 -1376.371861 1.350150 BFGS: 771 11:57:01 -1376.374615 1.254110 BFGS: 772 11:57:01 -1376.376570 1.265612 BFGS: 773 11:57:02 -1376.379810 1.274831 BFGS: 774 11:57:02 -1376.384331 1.241959 BFGS: 775 11:57:03 -1376.389682 1.176632 BFGS: 776 11:57:04 -1376.395227 1.070384 BFGS: 777 11:57:04 -1376.400959 0.991406 BFGS: 778 11:57:05 -1376.407916 0.920092 BFGS: 779 11:57:05 -1376.415475 0.965237 BFGS: 780 11:57:06 -1376.424745 1.105374 BFGS: 781 11:57:06 -1376.435611 1.160221 BFGS: 782 11:57:07 -1376.449944 1.223609 BFGS: 783 11:57:08 -1376.467987 1.212468 BFGS: 784 11:57:08 -1376.489165 1.171836 BFGS: 785 11:57:09 -1376.512284 1.067422 BFGS: 786 11:57:09 -1376.535173 0.906988 BFGS: 787 11:57:09 -1376.552699 0.882208 BFGS: 788 11:57:10 -1376.556917 0.791807 BFGS: 789 11:57:10 -1376.561048 0.756846 BFGS: 790 11:57:11 -1376.562592 0.703926 BFGS: 791 11:57:11 -1376.565678 0.713541 BFGS: 792 11:57:11 -1376.569535 0.806887 BFGS: 793 11:57:12 -1376.575965 0.925067 BFGS: 794 11:57:12 -1376.584950 1.006510 BFGS: 795 11:57:13 -1376.595174 1.031323 BFGS: 796 11:57:14 -1376.607312 1.018048 BFGS: 797 11:57:14 -1376.620892 0.961728 BFGS: 798 11:57:15 -1376.633534 0.849567 BFGS: 799 11:57:16 -1376.637442 0.745979 BFGS: 800 11:57:16 -1376.639658 0.754223 BFGS: 801 11:57:17 -1376.640667 0.699122 BFGS: 802 11:57:17 -1376.641762 0.671499 BFGS: 803 11:57:18 -1376.643415 0.688979 BFGS: 804 11:57:18 -1376.646000 0.722179 BFGS: 805 11:57:19 -1376.650063 0.731926 BFGS: 806 11:57:20 -1376.657009 0.692366 BFGS: 807 11:57:20 -1376.667320 0.730220 BFGS: 808 11:57:21 -1376.679809 0.765512 BFGS: 809 11:57:21 -1376.693987 0.753248 BFGS: 810 11:57:22 -1376.708757 0.699217 BFGS: 811 11:57:22 -1376.721937 0.618286 BFGS: 812 11:57:23 -1376.733961 0.510001 BFGS: 813 11:57:23 -1376.743865 0.395621 BFGS: 814 11:57:24 -1376.751536 0.277710 BFGS: 815 11:57:24 -1376.756945 0.170036 BFGS: 816 11:57:25 -1376.760213 0.088206 BFGS: 817 11:57:26 -1376.761938 0.070335 BFGS: 818 11:57:26 -1376.762664 0.075800 BFGS: 819 11:57:27 -1376.762939 0.084755 BFGS: 820 11:57:28 -1376.763205 0.050942 BFGS: 821 11:57:29 -1376.763299 0.021668 BFGS: 822 11:57:29 -1376.763313 0.004317 BFGS: 823 11:57:30 -1376.763314 0.002112 BFGS: 824 11:57:31 -1376.763314 0.000638 BFGS: 825 11:57:32 -1376.763314 0.000175 BFGS: 826 11:57:33 -1376.763314 0.000076 BFGS: 827 11:57:33 -1376.763314 0.000022 BFGS: 828 11:57:34 -1376.763314 0.000006 BFGS: 829 11:57:34 -1376.763314 0.000002 BFGS: 830 11:57:35 -1376.763314 0.000001 BFGS: 831 11:57:36 -1376.763314 0.000000 BFGS: 832 11:57:37 -1376.763314 0.000000 BFGS: 833 11:57:38 -1376.763314 0.000000 BFGS: 834 11:57:39 -1376.763314 0.000000 BFGS: 835 11:57:39 -1376.763314 0.000000 BFGS: 836 11:57:40 -1376.763314 0.000000 Minimization converged after 836 steps. Maximum force component: 8.382466385944976e-09 eV/Angstrom Maximum stress component: 3.439104706787211e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 7.74913887e-32 1.54507070e-31] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 4.84044409e-01 2.50000000e-01] [5.00000000e-01 9.84044409e-01 2.50000000e-01] [1.00000000e+00 5.15955591e-01 7.50000000e-01] [5.00000000e-01 1.59555911e-02 7.50000000e-01] [1.69960056e-01 4.80100368e-02 9.19960056e-01] [8.30039944e-01 4.80100368e-02 5.80039944e-01] [6.69960056e-01 5.48010037e-01 9.19960056e-01] [3.30039944e-01 5.48010037e-01 5.80039944e-01] [8.30039944e-01 9.51989963e-01 8.00399438e-02] [1.69960056e-01 9.51989963e-01 4.19960056e-01] [3.30039944e-01 4.51989963e-01 8.00399438e-02] [6.69960056e-01 4.51989963e-01 4.19960056e-01] [1.76229186e-01 7.70031811e-02 4.26229186e-01] [8.23770814e-01 7.70031811e-02 7.37708143e-02] [6.76229186e-01 5.77003181e-01 4.26229186e-01] [3.23770814e-01 5.77003181e-01 7.37708143e-02] [8.23770814e-01 9.22996819e-01 5.73770814e-01] [1.76229186e-01 9.22996819e-01 9.26229186e-01] [3.23770814e-01 4.22996819e-01 5.73770814e-01] [6.76229186e-01 4.22996819e-01 9.26229186e-01] [3.27301619e-01 1.94892550e-01 5.77301619e-01] [6.72698381e-01 1.94892550e-01 9.22698381e-01] [8.27301619e-01 6.94892550e-01 5.77301619e-01] [1.72698381e-01 6.94892550e-01 9.22698381e-01] [6.72698381e-01 8.05107450e-01 4.22698381e-01] [3.27301619e-01 8.05107450e-01 7.73016194e-02] [1.72698381e-01 3.05107450e-01 4.22698381e-01] [8.27301619e-01 3.05107450e-01 7.73016194e-02] [1.00000000e+00 1.85149180e-01 9.84918987e-01] [4.30988578e-13 1.85149180e-01 5.15081013e-01] [5.00000000e-01 6.85149180e-01 9.84918987e-01] [5.00000000e-01 6.85149180e-01 5.15081013e-01] [4.29656311e-13 8.14850820e-01 1.50810129e-02] [1.00000000e+00 8.14850820e-01 4.84918987e-01] [5.00000000e-01 3.14850820e-01 1.50810129e-02] [5.00000000e-01 3.14850820e-01 4.84918987e-01] [5.00000000e-01 1.09632836e-01 4.69791638e-01] [5.00000000e-01 1.09632836e-01 3.02083619e-02] [1.32553621e-12 6.09632836e-01 4.69791638e-01] [1.00000000e+00 6.09632836e-01 3.02083619e-02] [5.00000000e-01 8.90367164e-01 5.30208362e-01] [5.00000000e-01 8.90367164e-01 9.69791638e-01] [1.00000000e+00 3.90367164e-01 5.30208362e-01] [1.32646577e-12 3.90367164e-01 9.69791638e-01]] cellpar = Cell([[5.905851936277404, 3.2310663831265313e-18, 0.15781092067333505], [-2.6207379267105853e-17, 10.131821671017805, -6.548336920612589e-17], [-3.6464950660262545, -4.013251216835238e-17, 2.7924983342370737]]) forces = [[-4.38367202e-29 -3.85005362e-46 2.61857314e-29] [ 3.23304106e-29 2.58369483e-46 -1.73741604e-29] [-6.46608212e-29 -5.16738966e-46 3.47483208e-29] [-3.23304106e-29 -2.58369483e-46 1.73741604e-29] [-1.65050422e-26 6.40205786e-09 -4.14488767e-26] [-1.65050422e-26 6.40205786e-09 -4.14488767e-26] [ 1.65338080e-26 -6.40205786e-09 4.14268478e-26] [ 1.65050422e-26 -6.40205786e-09 4.14488767e-26] [-3.09819641e-09 3.56130889e-10 2.18457980e-09] [ 3.09819641e-09 3.56130889e-10 -2.18457980e-09] [-3.09819641e-09 3.56130889e-10 2.18457980e-09] [ 3.09819641e-09 3.56130889e-10 -2.18457980e-09] [ 3.09819641e-09 -3.56130889e-10 -2.18457980e-09] [-3.09819641e-09 -3.56130889e-10 2.18457980e-09] [ 3.09819641e-09 -3.56130889e-10 -2.18457980e-09] [-3.09819641e-09 -3.56130889e-10 2.18457980e-09] [ 2.44611865e-10 -4.55665284e-09 -1.39153913e-09] [-2.44611865e-10 -4.55665284e-09 1.39153913e-09] [ 2.44611865e-10 -4.55665284e-09 -1.39153913e-09] [-2.44611865e-10 -4.55665284e-09 1.39153913e-09] [-2.44611865e-10 4.55665284e-09 1.39153913e-09] [ 2.44611865e-10 4.55665284e-09 -1.39153913e-09] [-2.44611865e-10 4.55665284e-09 1.39153913e-09] [ 2.44611865e-10 4.55665284e-09 -1.39153913e-09] [ 4.01209993e-09 -4.71726776e-09 3.20205464e-09] [-4.01209993e-09 -4.71726776e-09 -3.20205464e-09] [ 4.01209993e-09 -4.71726776e-09 3.20205464e-09] [-4.01209993e-09 -4.71726776e-09 -3.20205464e-09] [-4.01209993e-09 4.71726776e-09 -3.20205464e-09] [ 4.01209993e-09 4.71726776e-09 3.20205464e-09] [-4.01209993e-09 4.71726776e-09 -3.20205464e-09] [ 4.01209993e-09 4.71726776e-09 3.20205464e-09] [ 8.38246639e-09 -1.03909510e-09 -4.46048782e-10] [-8.38246639e-09 -1.03909510e-09 4.46048782e-10] [ 8.38246639e-09 -1.03909510e-09 -4.46048782e-10] [-8.38246639e-09 -1.03909510e-09 4.46048782e-10] [-8.38246639e-09 1.03909510e-09 4.46048782e-10] [ 8.38246639e-09 1.03909510e-09 -4.46048782e-10] [-8.38246639e-09 1.03909510e-09 4.46048782e-10] [ 8.38246639e-09 1.03909510e-09 -4.46048782e-10] [-5.46795266e-09 -3.07633312e-09 -5.29011411e-09] [ 5.46795266e-09 -3.07633312e-09 5.29011411e-09] [-5.46795266e-09 -3.07633312e-09 -5.29011411e-09] [ 5.46795266e-09 -3.07633312e-09 5.29011411e-09] [ 5.46795266e-09 3.07633312e-09 5.29011411e-09] [-5.46795266e-09 3.07633312e-09 -5.29011411e-09] [ 5.46795266e-09 3.07633312e-09 5.29011411e-09] [-5.46795266e-09 3.07633312e-09 -5.29011411e-09]] stress = [-3.43910471e-10 -3.70186932e-11 1.05858502e-10 5.28070029e-28 1.50636244e-10 -6.89786545e-28] energy per atom = -28.682569043639035 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC48_15_ae3f_2f, while relaxed is A2B_oI48_74_ae3i_2h. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.