element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_121_2ij_fi Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.9556', '0.39637686', '0.15445561', '0.42048389', '0.6672946', '0.26609614', '0.98156786', '0.30021946', '0.2710218', '0.22266968', '0.92485531', '0.18977244'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.42048389 0.42048389 0.6672946 ] [0.26609614 0.26609614 0.98156786] [0.22266968 0.92485531 0.18977244] [0.15445561 0. 0. ] [0.30021946 0.30021946 0.2710218 ]] spacegroup = 121 cell = [[12.9556, 0, 0], [0, 12.9556, 0], [0, 0, 5.1353]] ========================================= Step Time Energy fmax BFGS: 0 19:02:05 -246.064635 23.2573 BFGS: 1 19:02:06 -277.141551 20.7883 BFGS: 2 19:02:06 -300.537847 13.8119 BFGS: 3 19:02:07 -311.499790 17.1024 BFGS: 4 19:02:07 -324.716371 8.2653 BFGS: 5 19:02:07 -330.942223 6.2332 BFGS: 6 19:02:08 -336.481192 5.2883 BFGS: 7 19:02:08 -340.134663 3.9813 BFGS: 8 19:02:09 -343.341174 4.3388 BFGS: 9 19:02:09 -346.016546 4.9819 BFGS: 10 19:02:10 -348.437156 5.4332 BFGS: 11 19:02:10 -350.648240 5.7287 BFGS: 12 19:02:10 -352.640806 5.8766 BFGS: 13 19:02:12 -354.434722 5.8996 BFGS: 14 19:02:13 -356.088870 5.8454 BFGS: 15 19:02:15 -357.658681 5.7644 BFGS: 16 19:02:16 -359.180579 5.7828 BFGS: 17 19:02:19 -360.664147 5.7664 BFGS: 18 19:02:21 -362.112185 5.7203 BFGS: 19 19:02:23 -363.522408 5.6555 BFGS: 20 19:02:24 -364.891609 5.5781 BFGS: 21 19:02:25 -366.215385 5.4962 BFGS: 22 19:02:26 -367.489084 5.4093 BFGS: 23 19:02:27 -368.709269 5.3152 BFGS: 24 19:02:28 -369.867320 5.2214 BFGS: 25 19:02:28 -370.971530 5.1324 BFGS: 26 19:02:29 -372.034113 5.0484 BFGS: 27 19:02:30 -373.071350 4.9723 BFGS: 28 19:02:32 -374.097515 4.9055 BFGS: 29 19:02:33 -375.123244 4.8471 BFGS: 30 19:02:34 -376.154224 4.8031 BFGS: 31 19:02:35 -377.195137 4.7610 BFGS: 32 19:02:37 -378.247363 4.7285 BFGS: 33 19:02:39 -379.307048 4.6981 BFGS: 34 19:02:39 -380.376250 4.6686 BFGS: 35 19:02:40 -381.452744 4.6417 BFGS: 36 19:02:41 -382.535521 4.6172 BFGS: 37 19:02:41 -383.623283 4.5937 BFGS: 38 19:02:42 -384.714472 4.5708 BFGS: 39 19:02:43 -385.808210 4.5516 BFGS: 40 19:02:44 -386.902245 4.5295 BFGS: 41 19:02:45 -387.997017 4.5070 BFGS: 42 19:02:47 -389.091363 4.4842 BFGS: 43 19:02:48 -390.184958 4.4534 BFGS: 44 19:02:49 -391.288092 4.4329 BFGS: 45 19:02:50 -392.389355 4.4122 BFGS: 46 19:02:52 -393.484365 4.3904 BFGS: 47 19:02:53 -394.566153 4.3722 BFGS: 48 19:02:53 -395.627850 4.3447 BFGS: 49 19:02:54 -396.662967 4.3195 BFGS: 50 19:02:55 -397.666904 4.2899 BFGS: 51 19:02:56 -398.638494 4.2582 BFGS: 52 19:02:57 -399.577892 4.2251 BFGS: 53 19:02:58 -400.486736 4.1909 BFGS: 54 19:02:59 -401.367493 4.1560 BFGS: 55 19:02:59 -402.222967 4.1210 BFGS: 56 19:03:00 -403.055933 4.0886 BFGS: 57 19:03:01 -403.869127 4.0540 BFGS: 58 19:03:01 -404.664243 4.0202 BFGS: 59 19:03:01 -405.443679 3.9952 BFGS: 60 19:03:02 -406.206876 3.9621 BFGS: 61 19:03:02 -406.957082 3.9389 BFGS: 62 19:03:02 -407.693375 3.9316 BFGS: 63 19:03:03 -408.417719 3.9258 BFGS: 64 19:03:04 -409.131929 3.9209 BFGS: 65 19:03:04 -409.836051 3.9155 BFGS: 66 19:03:05 -410.530462 3.9097 BFGS: 67 19:03:06 -411.215424 3.9031 BFGS: 68 19:03:06 -411.891247 3.8958 BFGS: 69 19:03:07 -412.558248 3.8878 BFGS: 70 19:03:08 -413.216776 3.8796 BFGS: 71 19:03:09 -413.867222 3.8713 BFGS: 72 19:03:09 -414.510025 3.8635 BFGS: 73 19:03:10 -415.145672 3.8567 BFGS: 74 19:03:11 -415.774705 3.8513 BFGS: 75 19:03:12 -416.397715 3.8481 BFGS: 76 19:03:13 -417.015340 3.8476 BFGS: 77 19:03:14 -417.628260 3.8504 BFGS: 78 19:03:15 -418.237191 3.8570 BFGS: 79 19:03:16 -418.842936 3.8691 BFGS: 80 19:03:18 -419.446062 3.8846 BFGS: 81 19:03:19 -420.047616 3.9057 BFGS: 82 19:03:19 -420.648296 3.9327 BFGS: 83 19:03:20 -421.249042 3.9690 BFGS: 84 19:03:20 -421.848353 4.0073 BFGS: 85 19:03:21 -422.449553 4.0533 BFGS: 86 19:03:22 -423.052925 4.1063 BFGS: 87 19:03:22 -423.658917 4.1665 BFGS: 88 19:03:22 -424.267730 4.2338 BFGS: 89 19:03:23 -424.879213 4.3078 BFGS: 90 19:03:23 -425.493050 4.3876 BFGS: 91 19:03:24 -426.112999 4.4783 BFGS: 92 19:03:25 -426.738471 4.5764 BFGS: 93 19:03:25 -427.373048 4.6851 BFGS: 94 19:03:25 -428.023985 4.8044 BFGS: 95 19:03:26 -428.690633 4.9368 BFGS: 96 19:03:27 -429.376496 5.0859 BFGS: 97 19:03:27 -430.087460 5.2406 BFGS: 98 19:03:28 -430.826891 5.4158 BFGS: 99 19:03:28 -431.601811 5.5957 BFGS: 100 19:03:29 -432.415038 5.7841 BFGS: 101 19:03:29 -433.271159 5.9848 BFGS: 102 19:03:30 -434.171514 6.1912 BFGS: 103 19:03:31 -435.123310 6.4028 BFGS: 104 19:03:31 -436.133956 6.6234 BFGS: 105 19:03:32 -437.242616 6.8586 BFGS: 106 19:03:32 -438.514796 7.1049 BFGS: 107 19:03:33 -440.068697 7.2938 BFGS: 108 19:03:33 -441.874075 7.1348 BFGS: 109 19:03:34 -443.520888 6.9349 BFGS: 110 19:03:34 -445.617831 6.8609 BFGS: 111 19:03:34 -448.047550 7.5712 BFGS: 112 19:03:35 -450.947050 8.2038 BFGS: 113 19:03:36 -453.260822 8.2505 BFGS: 114 19:03:36 -458.523925 10.8368 BFGS: 115 19:03:37 -463.814469 12.1076 BFGS: 116 19:03:37 -473.652332 13.4415 BFGS: 117 19:03:38 -485.173188 14.2580 BFGS: 118 19:03:38 -495.114423 14.5069 BFGS: 119 19:03:39 -502.959652 14.3704 BFGS: 120 19:03:39 -509.191872 14.0474 BFGS: 121 19:03:40 -513.524049 13.7196 BFGS: 122 19:03:40 -518.492655 13.2474 BFGS: 123 19:03:41 -526.948258 11.8473 BFGS: 124 19:03:41 -538.155991 9.6645 BFGS: 125 19:03:41 -544.814797 6.4779 BFGS: 126 19:03:41 -547.334935 8.9004 BFGS: 127 19:03:42 -551.454014 12.4828 BFGS: 128 19:03:42 -555.661972 16.4099 BFGS: 129 19:03:42 -560.117241 20.2383 BFGS: 130 19:03:42 -564.409583 23.2284 BFGS: 131 19:03:42 -567.160373 23.9735 BFGS: 132 19:03:42 -568.053119 22.3792 BFGS: 133 19:03:42 -568.935569 21.2068 BFGS: 134 19:03:42 -569.818295 20.3369 BFGS: 135 19:03:42 -570.697937 19.5682 BFGS: 136 19:03:42 -571.577203 18.9027 BFGS: 137 19:03:42 -572.455309 18.2802 BFGS: 138 19:03:42 -573.333133 17.7022 BFGS: 139 19:03:42 -574.211019 17.1385 BFGS: 140 19:03:42 -575.087630 16.6133 BFGS: 141 19:03:43 -575.963899 16.0858 BFGS: 142 19:03:43 -576.840506 15.5681 BFGS: 143 19:03:43 -577.717096 15.0461 BFGS: 144 19:03:43 -578.594016 14.5289 BFGS: 145 19:03:43 -579.470750 14.0042 BFGS: 146 19:03:43 -580.347415 13.4805 BFGS: 147 19:03:43 -581.223286 12.9464 BFGS: 148 19:03:43 -582.098286 12.6834 BFGS: 149 19:03:43 -582.971406 12.6113 BFGS: 150 19:03:43 -583.842396 12.5332 BFGS: 151 19:03:43 -584.709858 12.4454 BFGS: 152 19:03:44 -585.573407 12.3519 BFGS: 153 19:03:44 -586.431096 12.2469 BFGS: 154 19:03:44 -587.282510 12.1369 BFGS: 155 19:03:44 -588.124889 12.0129 BFGS: 156 19:03:44 -588.958218 11.8949 BFGS: 157 19:03:44 -589.778606 11.7488 BFGS: 158 19:03:44 -590.586159 11.6063 BFGS: 159 19:03:44 -591.375077 11.4364 BFGS: 160 19:03:44 -592.147477 11.2802 BFGS: 161 19:03:44 -592.895712 11.0871 BFGS: 162 19:03:44 -593.623103 10.9143 BFGS: 163 19:03:45 -594.322328 10.7057 BFGS: 164 19:03:45 -594.996008 10.5131 BFGS: 165 19:03:45 -595.639516 10.2950 BFGS: 166 19:03:45 -596.254201 10.0877 BFGS: 167 19:03:45 -596.838375 9.8722 BFGS: 168 19:03:45 -597.393840 9.6578 BFGS: 169 19:03:45 -597.921257 9.4364 BFGS: 170 19:03:45 -598.423835 9.2256 BFGS: 171 19:03:45 -598.904210 9.0147 BFGS: 172 19:03:45 -599.366714 8.8173 BFGS: 173 19:03:45 -599.815011 8.6249 BFGS: 174 19:03:45 -600.253479 8.4482 BFGS: 175 19:03:46 -600.685445 8.2791 BFGS: 176 19:03:46 -601.114715 8.1274 BFGS: 177 19:03:46 -601.542791 7.9837 BFGS: 178 19:03:46 -601.972073 7.8525 BFGS: 179 19:03:46 -602.403729 7.7301 BFGS: 180 19:03:46 -602.838691 7.6184 BFGS: 181 19:03:46 -603.277341 7.5136 BFGS: 182 19:03:46 -603.719933 7.4173 BFGS: 183 19:03:46 -604.166306 7.3260 BFGS: 184 19:03:46 -604.616227 7.2411 BFGS: 185 19:03:46 -605.069086 7.3086 BFGS: 186 19:03:46 -605.524026 7.5680 BFGS: 187 19:03:46 -605.978811 7.8243 BFGS: 188 19:03:47 -606.433287 8.0784 BFGS: 189 19:03:47 -606.887340 8.3310 BFGS: 190 19:03:47 -607.341092 8.5793 BFGS: 191 19:03:48 -607.795135 8.8310 BFGS: 192 19:03:49 -608.248647 9.0819 BFGS: 193 19:03:49 -608.701753 9.3320 BFGS: 194 19:03:50 -609.154587 9.5813 BFGS: 195 19:03:51 -609.607349 9.8299 BFGS: 196 19:03:51 -610.060509 10.0764 BFGS: 197 19:03:51 -610.513896 10.3229 BFGS: 198 19:03:51 -610.968314 10.5684 BFGS: 199 19:03:51 -611.423814 10.8140 BFGS: 200 19:03:51 -611.880612 11.0614 BFGS: 201 19:03:51 -612.338964 11.3044 BFGS: 202 19:03:51 -612.799215 11.5450 BFGS: 203 19:03:51 -613.258089 11.7903 BFGS: 204 19:03:51 -613.719023 12.0304 BFGS: 205 19:03:51 -614.185806 12.2678 BFGS: 206 19:03:52 -614.656726 12.5040 BFGS: 207 19:03:52 -615.131271 12.7391 BFGS: 208 19:03:52 -615.609648 12.9730 BFGS: 209 19:03:52 -616.092639 13.2058 BFGS: 210 19:03:52 -616.580073 13.4374 BFGS: 211 19:03:52 -617.072374 13.6668 BFGS: 212 19:03:52 -617.569839 13.8955 BFGS: 213 19:03:52 -618.072928 14.1234 BFGS: 214 19:03:52 -618.582434 14.3474 BFGS: 215 19:03:52 -619.099274 14.5737 BFGS: 216 19:03:52 -619.623241 14.7993 BFGS: 217 19:03:52 -620.154418 15.0293 BFGS: 218 19:03:53 -620.693156 15.2519 BFGS: 219 19:03:53 -621.239893 15.4737 BFGS: 220 19:03:53 -621.795002 15.6949 BFGS: 221 19:03:53 -622.358925 15.9153 BFGS: 222 19:03:54 -622.932093 16.1350 BFGS: 223 19:03:54 -623.514946 16.4119 BFGS: 224 19:03:54 -624.107930 16.7717 BFGS: 225 19:03:54 -624.712234 17.1243 BFGS: 226 19:03:54 -625.327745 17.4902 BFGS: 227 19:03:55 -625.954927 17.8531 BFGS: 228 19:03:55 -626.594174 18.2173 BFGS: 229 19:03:55 -627.245883 18.5822 BFGS: 230 19:03:55 -627.910548 18.9478 BFGS: 231 19:03:55 -628.588659 19.3141 BFGS: 232 19:03:55 -629.280718 19.6809 BFGS: 233 19:03:56 -629.987230 20.0482 BFGS: 234 19:03:56 -630.708707 20.4157 BFGS: 235 19:03:56 -631.445661 20.7834 BFGS: 236 19:03:56 -632.198637 21.1472 BFGS: 237 19:03:57 -632.969008 21.5166 BFGS: 238 19:03:57 -633.756129 21.8826 BFGS: 239 19:03:57 -634.561097 22.2497 BFGS: 240 19:03:58 -635.385053 22.6179 BFGS: 241 19:03:58 -636.227417 22.9800 BFGS: 242 19:03:58 -637.089275 23.3382 BFGS: 243 19:03:59 -637.971254 23.7000 BFGS: 244 19:03:59 -638.873177 24.0603 BFGS: 245 19:04:00 -639.795398 24.4177 BFGS: 246 19:04:00 -640.738259 24.7725 BFGS: 247 19:04:01 -641.702045 25.1238 BFGS: 248 19:04:01 -642.687017 25.4715 BFGS: 249 19:04:01 -643.693360 25.8148 BFGS: 250 19:04:02 -644.721199 26.1532 BFGS: 251 19:04:02 -645.770570 26.4860 BFGS: 252 19:04:03 -646.841420 26.8125 BFGS: 253 19:04:04 -647.933596 27.1319 BFGS: 254 19:04:04 -649.046827 27.4435 BFGS: 255 19:04:05 -650.180720 27.7462 BFGS: 256 19:04:05 -651.334747 28.0392 BFGS: 257 19:04:06 -652.508356 28.3216 BFGS: 258 19:04:06 -653.700991 28.5918 BFGS: 259 19:04:07 -654.911218 28.8494 BFGS: 260 19:04:07 -656.137902 29.0934 BFGS: 261 19:04:08 -657.379729 29.3226 BFGS: 262 19:04:09 -658.635211 29.5361 BFGS: 263 19:04:09 -659.902698 29.7329 BFGS: 264 19:04:10 -661.180395 29.9124 BFGS: 265 19:04:10 -662.467518 30.0742 BFGS: 266 19:04:11 -663.760411 30.2166 BFGS: 267 19:04:12 -665.057316 30.3396 BFGS: 268 19:04:12 -666.356279 30.4443 BFGS: 269 19:04:13 -667.654439 30.5294 BFGS: 270 19:04:13 -668.949906 30.5982 BFGS: 271 19:04:14 -670.239989 30.6482 BFGS: 272 19:04:14 -671.522818 30.6834 BFGS: 273 19:04:14 -672.797861 30.7016 BFGS: 274 19:04:14 -674.063467 30.6997 BFGS: 275 19:04:15 -675.319943 30.6792 BFGS: 276 19:04:15 -676.566822 30.6405 BFGS: 277 19:04:15 -677.803863 30.5780 BFGS: 278 19:04:15 -679.031831 30.5068 BFGS: 279 19:04:17 -680.249589 30.4174 BFGS: 280 19:04:17 -681.457245 30.3110 BFGS: 281 19:04:18 -682.654830 30.1887 BFGS: 282 19:04:19 -683.842519 30.0514 BFGS: 283 19:04:19 -685.020453 29.8999 BFGS: 284 19:04:20 -686.188809 29.7351 BFGS: 285 19:04:21 -687.347762 29.5576 BFGS: 286 19:04:22 -688.498195 29.3686 BFGS: 287 19:04:23 -689.639477 29.1683 BFGS: 288 19:04:24 -690.771998 28.9604 BFGS: 289 19:04:25 -691.895969 28.7427 BFGS: 290 19:04:26 -693.012609 28.5202 BFGS: 291 19:04:27 -694.121395 28.2899 BFGS: 292 19:04:28 -695.222942 28.0577 BFGS: 293 19:04:29 -696.317816 27.8216 BFGS: 294 19:04:30 -697.406256 27.5793 BFGS: 295 19:04:30 -698.489108 27.3368 BFGS: 296 19:04:31 -699.566977 27.3399 BFGS: 297 19:04:32 -700.640074 27.4155 BFGS: 298 19:04:32 -701.709517 27.4929 BFGS: 299 19:04:33 -702.775695 27.5748 BFGS: 300 19:04:34 -703.839666 27.6600 BFGS: 301 19:04:35 -704.901901 27.7506 BFGS: 302 19:04:35 -705.963584 27.8493 BFGS: 303 19:04:36 -707.024491 27.9509 BFGS: 304 19:04:36 -708.086171 28.0586 BFGS: 305 19:04:37 -709.148591 28.1742 BFGS: 306 19:04:37 -710.212365 28.2956 BFGS: 307 19:04:37 -711.276813 28.4278 BFGS: 308 19:04:38 -712.342475 28.5659 BFGS: 309 19:04:38 -713.408443 28.7244 BFGS: 310 19:04:38 -714.475053 28.8786 BFGS: 311 19:04:39 -715.539256 29.0450 BFGS: 312 19:04:39 -716.600607 29.2205 BFGS: 313 19:04:40 -717.656377 29.4099 BFGS: 314 19:04:41 -718.703651 29.6095 BFGS: 315 19:04:41 -719.738152 29.8277 BFGS: 316 19:04:42 -720.756976 30.0605 BFGS: 317 19:04:42 -721.748120 30.3258 BFGS: 318 19:04:43 -722.713129 30.6135 BFGS: 319 19:04:43 -723.659740 30.9378 BFGS: 320 19:04:44 -724.617146 31.2560 BFGS: 321 19:04:46 -725.604003 31.5714 BFGS: 322 19:04:46 -726.635056 31.8487 BFGS: 323 19:04:46 -727.662817 32.0882 BFGS: 324 19:04:47 -728.686479 32.2673 BFGS: 325 19:04:47 -729.722548 32.8570 BFGS: 326 19:04:47 -730.782328 33.7412 BFGS: 327 19:04:48 -731.888180 34.5854 BFGS: 328 19:04:49 -733.055738 35.4258 BFGS: 329 19:04:49 -734.316686 36.2182 BFGS: 330 19:04:50 -735.697806 36.9838 BFGS: 331 19:04:51 -737.227687 37.6726 BFGS: 332 19:04:51 -738.800909 38.2285 BFGS: 333 19:04:52 -740.411866 38.5976 BFGS: 334 19:04:53 -742.058916 38.8088 BFGS: 335 19:04:54 -743.742928 38.8216 BFGS: 336 19:04:55 -745.466979 38.6887 BFGS: 337 19:04:55 -747.244392 38.3599 BFGS: 338 19:04:56 -749.097120 37.9063 BFGS: 339 19:04:57 -751.051578 37.2326 BFGS: 340 19:04:57 -753.149489 36.4541 BFGS: 341 19:04:58 -755.444229 35.3720 BFGS: 342 19:04:59 -758.015176 34.5995 BFGS: 343 19:04:59 -760.951337 33.5896 BFGS: 344 19:05:00 -764.327026 32.2015 BFGS: 345 19:05:01 -768.170119 30.0978 BFGS: 346 19:05:02 -771.930029 27.6246 BFGS: 347 19:05:02 -775.267121 24.8260 BFGS: 348 19:05:03 -778.347607 21.6087 BFGS: 349 19:05:04 -781.646341 17.7565 BFGS: 350 19:05:06 -784.047040 15.1858 BFGS: 351 19:05:07 -785.993757 13.5430 BFGS: 352 19:05:07 -787.566291 12.6938 BFGS: 353 19:05:08 -788.922271 12.0457 BFGS: 354 19:05:09 -790.178772 12.4094 BFGS: 355 19:05:10 -791.304586 12.5981 BFGS: 356 19:05:11 -792.367647 12.6415 BFGS: 357 19:05:12 -793.356407 12.5318 BFGS: 358 19:05:12 -794.292639 12.2875 BFGS: 359 19:05:12 -795.173007 11.9349 BFGS: 360 19:05:13 -796.003961 11.4823 BFGS: 361 19:05:14 -796.785316 10.9433 BFGS: 362 19:05:15 -797.519681 10.3351 BFGS: 363 19:05:16 -798.206515 9.6626 BFGS: 364 19:05:17 -798.849882 8.9342 BFGS: 365 19:05:18 -799.449480 8.1597 BFGS: 366 19:05:19 -800.011246 7.3428 BFGS: 367 19:05:19 -800.540333 6.8605 BFGS: 368 19:05:20 -801.044634 7.9122 BFGS: 369 19:05:21 -801.531337 8.9710 BFGS: 370 19:05:22 -802.013460 10.0287 BFGS: 371 19:05:22 -802.507113 11.0662 BFGS: 372 19:05:23 -803.032956 12.0597 BFGS: 373 19:05:23 -803.622031 12.9657 BFGS: 374 19:05:24 -804.334829 13.6994 BFGS: 375 19:05:25 -805.196297 13.7885 BFGS: 376 19:05:25 -805.921378 12.9275 BFGS: 377 19:05:26 -806.592957 11.7577 BFGS: 378 19:05:27 -807.052413 10.7246 BFGS: 379 19:05:27 -807.382291 9.4768 BFGS: 380 19:05:28 -807.500768 9.0078 BFGS: 381 19:05:29 -807.704738 8.3375 BFGS: 382 19:05:30 -807.830416 8.1055 BFGS: 383 19:05:31 -807.930426 8.0311 BFGS: 384 19:05:31 -808.015482 8.0180 BFGS: 385 19:05:32 -808.095719 8.0168 BFGS: 386 19:05:33 -808.176052 7.9525 BFGS: 387 19:05:33 -808.282369 7.8112 BFGS: 388 19:05:34 -808.422907 7.5611 BFGS: 389 19:05:35 -808.549131 7.3162 BFGS: 390 19:05:36 -808.659543 7.0746 BFGS: 391 19:05:36 -808.754635 6.8616 BFGS: 392 19:05:37 -808.839115 6.8294 BFGS: 393 19:05:38 -808.921348 7.2321 BFGS: 394 19:05:39 -809.012417 7.8007 BFGS: 395 19:05:40 -809.114340 8.4913 BFGS: 396 19:05:41 -809.212137 9.1315 BFGS: 397 19:05:42 -809.297449 9.6572 BFGS: 398 19:05:43 -809.356730 10.0276 BFGS: 399 19:05:44 -809.393342 10.2577 BFGS: 400 19:05:45 -809.419349 10.3908 BFGS: 401 19:05:46 -809.436456 10.4188 BFGS: 402 19:05:46 -809.449577 10.3503 BFGS: 403 19:05:47 -809.456133 10.2797 BFGS: 404 19:05:47 -809.459942 10.2074 BFGS: 405 19:05:48 -809.461592 10.2010 BFGS: 406 19:05:49 -809.462538 10.2096 BFGS: 407 19:05:50 -809.462776 10.2353 BFGS: 408 19:05:50 -809.463042 10.2860 BFGS: 409 19:05:51 -809.463145 10.3079 BFGS: 410 19:05:52 -809.463645 10.3798 BFGS: 411 19:05:52 -809.464593 10.4690 BFGS: 412 19:05:53 -809.467073 10.6159 BFGS: 413 19:05:54 -809.472893 10.8270 BFGS: 414 19:05:55 -809.487462 11.1454 BFGS: 415 19:05:56 -809.523706 11.6197 BFGS: 416 19:05:56 -809.615738 12.3452 BFGS: 417 19:05:57 -809.852364 13.4944 BFGS: 418 19:05:58 -810.278611 14.7455 BFGS: 419 19:05:58 -810.747715 15.6731 BFGS: 420 19:05:59 -811.260067 16.4530 BFGS: 421 19:05:59 -811.783970 17.1346 BFGS: 422 19:06:00 -812.326298 17.7704 BFGS: 423 19:06:01 -812.874516 18.3743 BFGS: 424 19:06:02 -813.421754 18.9724 BFGS: 425 19:06:02 -813.936719 19.4541 BFGS: 426 19:06:02 -815.136675 19.1112 BFGS: 427 19:06:03 -816.064469 19.1651 BFGS: 428 19:06:04 -817.029965 19.1789 BFGS: 429 19:06:05 -818.011370 19.1730 BFGS: 430 19:06:07 -818.983601 19.1493 BFGS: 431 19:06:08 -819.989782 19.0811 BFGS: 432 19:06:09 -820.984141 19.0044 BFGS: 433 19:06:10 -822.030592 18.8625 BFGS: 434 19:06:11 -823.113132 18.6780 BFGS: 435 19:06:12 -824.234190 18.4484 BFGS: 436 19:06:13 -825.407585 18.1639 BFGS: 437 19:06:13 -826.641243 17.8258 BFGS: 438 19:06:13 -827.909525 17.4403 BFGS: 439 19:06:14 -829.313766 16.9498 BFGS: 440 19:06:15 -830.758542 16.3990 BFGS: 441 19:06:16 -832.208081 15.7963 BFGS: 442 19:06:16 -833.630808 15.1741 BFGS: 443 19:06:18 -835.083427 14.4852 BFGS: 444 19:06:18 -836.473765 13.8150 BFGS: 445 19:06:19 -837.931025 13.0780 BFGS: 446 19:06:20 -839.197680 12.4221 BFGS: 447 19:06:21 -840.892220 12.3578 BFGS: 448 19:06:22 -842.031396 13.0315 BFGS: 449 19:06:22 -843.403282 13.8141 BFGS: 450 19:06:22 -844.622656 14.5131 BFGS: 451 19:06:23 -845.854260 15.1872 BFGS: 452 19:06:24 -847.028895 15.8066 BFGS: 453 19:06:24 -848.181740 16.3760 BFGS: 454 19:06:25 -849.288541 16.8841 BFGS: 455 19:06:25 -850.371209 17.3329 BFGS: 456 19:06:25 -851.401343 17.7107 BFGS: 457 19:06:25 -852.425638 18.0243 BFGS: 458 19:06:25 -853.342994 18.2535 BFGS: 459 19:06:25 -854.394458 18.4145 BFGS: 460 19:06:26 -855.105389 18.5031 BFGS: 461 19:06:26 -856.183565 18.4592 BFGS: 462 19:06:26 -856.862587 18.3868 BFGS: 463 19:06:27 -857.646531 18.1561 BFGS: 464 19:06:28 -858.338189 17.8152 BFGS: 465 19:06:28 -859.055492 17.2746 BFGS: 466 19:06:31 -859.763433 16.5177 BFGS: 467 19:06:31 -860.536105 15.3956 BFGS: 468 19:06:32 -861.474735 13.5727 BFGS: 469 19:06:33 -862.771384 10.2706 BFGS: 470 19:06:33 -864.058342 7.3811 BFGS: 471 19:06:34 -865.158401 5.7683 BFGS: 472 19:06:34 -865.956642 4.2450 BFGS: 473 19:06:35 -866.774500 2.7719 BFGS: 474 19:06:36 -866.965826 2.1326 BFGS: 475 19:06:36 -866.986147 2.4863 BFGS: 476 19:06:37 -866.990035 2.3994 BFGS: 477 19:06:37 -866.991445 2.4154 BFGS: 478 19:06:38 -866.992207 2.4569 BFGS: 479 19:06:38 -866.992252 2.4815 BFGS: 480 19:06:39 -866.992270 2.4828 BFGS: 481 19:06:39 -866.992284 2.4853 BFGS: 482 19:06:40 -866.992303 2.4872 BFGS: 483 19:06:41 -866.992349 2.4883 BFGS: 484 19:06:41 -866.992435 2.4875 BFGS: 485 19:06:42 -866.992614 2.4825 BFGS: 486 19:06:43 -866.992986 2.4719 BFGS: 487 19:06:44 -866.993830 2.4518 BFGS: 488 19:06:46 -866.995837 2.4169 BFGS: 489 19:06:47 -867.000794 2.3557 BFGS: 490 19:06:49 -867.013133 2.2521 BFGS: 491 19:06:51 -867.043093 2.0816 BFGS: 492 19:06:51 -867.109749 2.3571 BFGS: 493 19:06:53 -867.227092 2.5330 BFGS: 494 19:06:53 -867.337200 1.9850 BFGS: 495 19:06:54 -867.406822 0.7282 BFGS: 496 19:06:55 -867.416569 0.1454 BFGS: 497 19:06:57 -867.417398 0.0102 BFGS: 498 19:06:58 -867.417406 0.0007 BFGS: 499 19:06:59 -867.417406 0.0003 BFGS: 500 19:07:00 -867.417406 0.0002 BFGS: 501 19:07:00 -867.417406 0.0000 BFGS: 502 19:07:02 -867.417406 0.0000 BFGS: 503 19:07:03 -867.417406 0.0000 BFGS: 504 19:07:04 -867.417406 0.0000 BFGS: 505 19:07:05 -867.417406 0.0000 BFGS: 506 19:07:07 -867.417406 0.0000 Minimization converged after 506 steps. Maximum force component: 3.862178571651428e-09 eV/Angstrom Maximum stress component: 3.457378702959563e-11 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 = [[3.62498257e-01 3.62498257e-01 7.32418351e-01] [6.37501743e-01 6.37501743e-01 7.32418351e-01] [3.62498257e-01 6.37501743e-01 2.67581649e-01] [6.37501743e-01 3.62498257e-01 2.67581649e-01] [8.62498257e-01 8.62498257e-01 2.32418351e-01] [1.37501743e-01 1.37501743e-01 2.32418351e-01] [8.62498257e-01 1.37501743e-01 7.67581649e-01] [1.37501743e-01 8.62498257e-01 7.67581649e-01] [2.83027730e-01 2.83027730e-01 7.44469355e-01] [7.16972270e-01 7.16972270e-01 7.44469355e-01] [2.83027730e-01 7.16972270e-01 2.55530645e-01] [7.16972270e-01 2.83027730e-01 2.55530645e-01] [7.83027730e-01 7.83027730e-01 2.44469355e-01] [2.16972270e-01 2.16972270e-01 2.44469355e-01] [7.83027730e-01 2.16972270e-01 7.55530645e-01] [2.16972270e-01 7.83027730e-01 7.55530645e-01] [1.32990902e-01 9.45162335e-01 4.98886995e-01] [8.67009098e-01 5.48376655e-02 4.98886995e-01] [9.45162335e-01 8.67009098e-01 5.01113005e-01] [5.48376655e-02 1.32990902e-01 5.01113005e-01] [8.67009098e-01 9.45162335e-01 5.01113005e-01] [1.32990902e-01 5.48376655e-02 5.01113005e-01] [5.48376655e-02 8.67009098e-01 4.98886995e-01] [9.45162335e-01 1.32990902e-01 4.98886995e-01] [6.32990902e-01 4.45162335e-01 9.98886995e-01] [3.67009098e-01 5.54837665e-01 9.98886995e-01] [4.45162335e-01 3.67009098e-01 1.11300490e-03] [5.54837665e-01 6.32990902e-01 1.11300490e-03] [3.67009098e-01 4.45162335e-01 1.11300490e-03] [6.32990902e-01 5.54837665e-01 1.11300490e-03] [5.54837665e-01 3.67009098e-01 9.98886995e-01] [4.45162335e-01 6.32990902e-01 9.98886995e-01] [1.30630951e-01 1.00000000e+00 2.81953707e-31] [8.69369049e-01 1.00000000e+00 0.00000000e+00] [5.14099418e-32 8.69369049e-01 0.00000000e+00] [5.29530896e-32 1.30630951e-01 0.00000000e+00] [6.30630951e-01 5.00000000e-01 5.00000000e-01] [3.69369049e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.69369049e-01 5.00000000e-01] [5.00000000e-01 6.30630951e-01 5.00000000e-01] [3.21685124e-01 3.21685124e-01 2.43993861e-01] [6.78314876e-01 6.78314876e-01 2.43993861e-01] [3.21685124e-01 6.78314876e-01 7.56006139e-01] [6.78314876e-01 3.21685124e-01 7.56006139e-01] [8.21685124e-01 8.21685124e-01 7.43993861e-01] [1.78314876e-01 1.78314876e-01 7.43993861e-01] [8.21685124e-01 1.78314876e-01 2.56006139e-01] [1.78314876e-01 8.21685124e-01 2.56006139e-01]] cellpar = Cell([[11.617541003662646, -7.585502561501048e-35, 2.2354509972263873e-36], [-4.4257217360261455e-36, 11.617541003662724, -4.4501302621030247e-17], [-2.2915516342317336e-34, -1.7059957601595308e-17, 3.2274638783566543]]) forces = [[-2.11071685e-09 -2.11071685e-09 2.52031214e-09] [ 2.11071685e-09 2.11071685e-09 2.52031214e-09] [-2.11071685e-09 2.11071685e-09 -2.52031214e-09] [ 2.11071685e-09 -2.11071685e-09 -2.52031214e-09] [-2.11071685e-09 -2.11071685e-09 2.52031214e-09] [ 2.11071685e-09 2.11071685e-09 2.52031214e-09] [-2.11071685e-09 2.11071685e-09 -2.52031214e-09] [ 2.11071685e-09 -2.11071685e-09 -2.52031214e-09] [-1.17807275e-10 -1.17807275e-10 -1.43796674e-10] [ 1.17807275e-10 1.17807275e-10 -1.43796674e-10] [-1.17807275e-10 1.17807275e-10 1.43796674e-10] [ 1.17807275e-10 -1.17807275e-10 1.43796674e-10] [-1.17807275e-10 -1.17807275e-10 -1.43796674e-10] [ 1.17807275e-10 1.17807275e-10 -1.43796674e-10] [-1.17807275e-10 1.17807275e-10 1.43796674e-10] [ 1.17807275e-10 -1.17807275e-10 1.43796674e-10] [ 3.86217857e-09 9.49659405e-10 -6.86866834e-10] [-3.86217857e-09 -9.49659405e-10 -6.86866834e-10] [ 9.49659405e-10 -3.86217857e-09 6.86866834e-10] [-9.49659405e-10 3.86217857e-09 6.86866834e-10] [-3.86217857e-09 9.49659405e-10 6.86866834e-10] [ 3.86217857e-09 -9.49659405e-10 6.86866834e-10] [-9.49659405e-10 -3.86217857e-09 -6.86866834e-10] [ 9.49659405e-10 3.86217857e-09 -6.86866834e-10] [ 3.86217857e-09 9.49659405e-10 -6.86866834e-10] [-3.86217857e-09 -9.49659405e-10 -6.86866834e-10] [ 9.49659405e-10 -3.86217857e-09 6.86866834e-10] [-9.49659405e-10 3.86217857e-09 6.86866834e-10] [-3.86217857e-09 9.49659405e-10 6.86866834e-10] [ 3.86217857e-09 -9.49659405e-10 6.86866834e-10] [-9.49659405e-10 -3.86217857e-09 -6.86866834e-10] [ 9.49659405e-10 3.86217857e-09 -6.86866834e-10] [ 2.04040476e-09 4.58231196e-30 3.75062675e-46] [-2.04040476e-09 -9.16462391e-30 -3.57510007e-46] [-1.83292478e-29 -2.04040476e-09 7.81582521e-27] [ 1.83292478e-29 2.04040476e-09 -7.81582521e-27] [ 2.04040476e-09 -1.33225229e-44 3.92615344e-46] [-2.04040476e-09 -3.66584957e-29 -2.52193993e-46] [-4.12408076e-29 -2.04040476e-09 7.81582521e-27] [ 1.37469359e-29 2.04040476e-09 -7.81582521e-27] [ 3.68056627e-10 3.68056627e-10 -1.70002007e-09] [-3.68056627e-10 -3.68056627e-10 -1.70002007e-09] [ 3.68056627e-10 -3.68056627e-10 1.70002007e-09] [-3.68056627e-10 3.68056627e-10 1.70002007e-09] [ 3.68056627e-10 3.68056627e-10 -1.70002007e-09] [-3.68056627e-10 -3.68056627e-10 -1.70002007e-09] [ 3.68056627e-10 -3.68056627e-10 1.70002007e-09] [-3.68056627e-10 3.68056627e-10 1.70002007e-09]] stress = [-3.24177399e-11 -3.24177399e-11 3.45737870e-11 3.41171334e-27 -2.49116857e-45 -3.91808431e-62] energy per atom = -18.07119595574647 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0