element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_133_hjk_k Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.099', '0.89197714', '0.51238542', '0.88317054', '0.42647568', '0.66878448', '0.69215628', '0.46573827', '0.8070605', '0.81286038'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.23761458 0. 0.25 ] [0.86682946 0.36682946 0. ] [0.17647568 0.91878448 0.94215628] [0.21573827 0.0570605 0.06286038]] spacegroup = 133 cell = [[9.099, 0, 0], [0, 9.099, 0], [0, 0, 8.1161]] ========================================= Step Time Energy fmax BFGS: 0 15:18:36 -216.758389 22.4041 BFGS: 1 15:18:37 -244.283181 20.4463 BFGS: 2 15:18:38 -264.749195 17.2951 BFGS: 3 15:18:38 -280.868750 14.8959 BFGS: 4 15:18:39 -298.471064 10.5334 BFGS: 5 15:18:40 -310.239397 8.1662 BFGS: 6 15:18:40 -319.140020 6.2080 BFGS: 7 15:18:41 -325.324864 5.1889 BFGS: 8 15:18:42 -329.770318 3.7931 BFGS: 9 15:18:42 -332.092033 3.1845 BFGS: 10 15:18:43 -333.593086 3.6881 BFGS: 11 15:18:43 -334.785588 4.1917 BFGS: 12 15:18:44 -335.861990 4.5902 BFGS: 13 15:18:45 -336.898707 4.9273 BFGS: 14 15:18:46 -337.927443 5.2250 BFGS: 15 15:18:46 -338.961440 5.4986 BFGS: 16 15:18:47 -340.006313 5.7468 BFGS: 17 15:18:48 -341.061836 5.9844 BFGS: 18 15:18:48 -342.125602 6.2089 BFGS: 19 15:18:49 -343.195516 6.4195 BFGS: 20 15:18:50 -344.269027 6.6200 BFGS: 21 15:18:50 -345.344063 6.8148 BFGS: 22 15:18:51 -346.414586 6.9891 BFGS: 23 15:18:52 -347.476344 7.1502 BFGS: 24 15:18:53 -348.523665 7.2933 BFGS: 25 15:18:54 -349.551703 7.4224 BFGS: 26 15:18:54 -350.553146 7.5283 BFGS: 27 15:18:55 -351.522928 7.6137 BFGS: 28 15:18:56 -352.456460 7.6778 BFGS: 29 15:18:57 -353.350885 7.7206 BFGS: 30 15:18:57 -354.205731 7.7427 BFGS: 31 15:18:58 -355.024026 7.7478 BFGS: 32 15:18:59 -355.809663 7.7336 BFGS: 33 15:19:00 -356.570281 7.7051 BFGS: 34 15:19:01 -357.313620 7.7248 BFGS: 35 15:19:02 -358.047549 7.8032 BFGS: 36 15:19:02 -358.779260 7.8835 BFGS: 37 15:19:03 -359.514909 7.9543 BFGS: 38 15:19:04 -360.251791 8.0226 BFGS: 39 15:19:05 -360.990603 8.0929 BFGS: 40 15:19:06 -361.732012 8.1593 BFGS: 41 15:19:07 -362.477975 8.2262 BFGS: 42 15:19:07 -363.228876 8.2944 BFGS: 43 15:19:08 -363.984837 8.3669 BFGS: 44 15:19:09 -364.745122 8.4413 BFGS: 45 15:19:10 -365.508807 8.5180 BFGS: 46 15:19:10 -366.274863 8.6044 BFGS: 47 15:19:11 -367.048005 8.6888 BFGS: 48 15:19:12 -367.836518 8.7796 BFGS: 49 15:19:13 -368.651683 8.8785 BFGS: 50 15:19:14 -369.509285 8.9918 BFGS: 51 15:19:15 -370.432632 9.1155 BFGS: 52 15:19:16 -371.444176 9.2567 BFGS: 53 15:19:17 -372.578951 9.4199 BFGS: 54 15:19:18 -373.882934 9.6102 BFGS: 55 15:19:18 -375.414673 9.8426 BFGS: 56 15:19:19 -377.237709 10.1003 BFGS: 57 15:19:20 -379.428328 10.3976 BFGS: 58 15:19:21 -382.074593 10.7373 BFGS: 59 15:19:22 -385.282486 11.1276 BFGS: 60 15:19:23 -389.169433 11.5471 BFGS: 61 15:19:24 -393.853204 11.9865 BFGS: 62 15:19:25 -399.327489 12.3304 BFGS: 63 15:19:26 -405.009712 12.3311 BFGS: 64 15:19:27 -408.217110 11.9284 BFGS: 65 15:19:28 -409.738650 11.6725 BFGS: 66 15:19:29 -410.939567 11.5315 BFGS: 67 15:19:30 -412.059189 11.4331 BFGS: 68 15:19:31 -413.146005 11.3585 BFGS: 69 15:19:32 -414.215995 11.2981 BFGS: 70 15:19:33 -415.275883 11.2470 BFGS: 71 15:19:33 -416.329248 11.2032 BFGS: 72 15:19:34 -417.378262 11.1634 BFGS: 73 15:19:35 -418.423674 11.1270 BFGS: 74 15:19:36 -419.466737 11.0953 BFGS: 75 15:19:38 -420.508582 11.0638 BFGS: 76 15:19:39 -421.548742 11.0342 BFGS: 77 15:19:40 -422.587991 11.0112 BFGS: 78 15:19:41 -423.626772 10.9835 BFGS: 79 15:19:41 -424.665456 10.9572 BFGS: 80 15:19:42 -425.707427 10.9309 BFGS: 81 15:19:43 -426.749188 10.9038 BFGS: 82 15:19:44 -427.790525 10.8768 BFGS: 83 15:19:45 -428.833190 10.8493 BFGS: 84 15:19:46 -429.875472 10.8212 BFGS: 85 15:19:47 -430.917761 10.7929 BFGS: 86 15:19:48 -431.960266 10.7643 BFGS: 87 15:19:49 -433.003193 10.7355 BFGS: 88 15:19:50 -434.046743 10.7063 BFGS: 89 15:19:51 -435.091125 10.6768 BFGS: 90 15:19:52 -436.136550 10.6469 BFGS: 91 15:19:53 -437.183287 10.6193 BFGS: 92 15:19:54 -438.233034 10.5889 BFGS: 93 15:19:55 -439.284810 10.5590 BFGS: 94 15:19:57 -440.340697 10.5280 BFGS: 95 15:19:57 -441.398883 10.4966 BFGS: 96 15:19:58 -442.460709 10.4648 BFGS: 97 15:19:59 -443.525556 10.4328 BFGS: 98 15:20:00 -444.594494 10.4064 BFGS: 99 15:20:01 -445.670022 10.3742 BFGS: 100 15:20:03 -446.749975 10.3481 BFGS: 101 15:20:04 -447.834465 10.3175 BFGS: 102 15:20:05 -448.924771 10.2857 BFGS: 103 15:20:06 -450.020948 10.2541 BFGS: 104 15:20:07 -451.123713 10.2229 BFGS: 105 15:20:08 -452.234033 10.1935 BFGS: 106 15:20:09 -453.354375 10.1696 BFGS: 107 15:20:10 -454.483787 10.1487 BFGS: 108 15:20:11 -455.624752 10.1223 BFGS: 109 15:20:12 -456.778083 10.0976 BFGS: 110 15:20:13 -457.944497 10.0756 BFGS: 111 15:20:14 -459.126360 10.0594 BFGS: 112 15:20:16 -460.326060 10.0433 BFGS: 113 15:20:17 -461.543783 10.0311 BFGS: 114 15:20:18 -462.781619 10.0240 BFGS: 115 15:20:19 -464.044396 10.0291 BFGS: 116 15:20:20 -465.330294 10.0347 BFGS: 117 15:20:21 -466.642851 10.0479 BFGS: 118 15:20:22 -467.984262 10.0701 BFGS: 119 15:20:23 -469.357086 10.1094 BFGS: 120 15:20:25 -470.760681 10.1529 BFGS: 121 15:20:26 -472.197508 10.2084 BFGS: 122 15:20:27 -473.668389 10.2767 BFGS: 123 15:20:28 -475.171689 10.3584 BFGS: 124 15:20:29 -476.705795 10.4542 BFGS: 125 15:20:30 -478.268067 10.5624 BFGS: 126 15:20:32 -479.855762 10.6958 BFGS: 127 15:20:33 -481.465999 10.8265 BFGS: 128 15:20:34 -483.093693 10.9669 BFGS: 129 15:20:35 -484.734773 11.1153 BFGS: 130 15:20:36 -486.385376 11.2702 BFGS: 131 15:20:37 -488.042033 11.4308 BFGS: 132 15:20:38 -489.702111 11.5952 BFGS: 133 15:20:40 -491.364040 11.7609 BFGS: 134 15:20:41 -493.024767 11.9275 BFGS: 135 15:20:42 -494.683155 12.0942 BFGS: 136 15:20:43 -496.338620 12.2636 BFGS: 137 15:20:45 -497.990219 12.4288 BFGS: 138 15:20:46 -499.640189 12.5975 BFGS: 139 15:20:47 -501.287282 12.7602 BFGS: 140 15:20:48 -502.932531 12.9214 BFGS: 141 15:20:49 -504.577005 13.0898 BFGS: 142 15:20:50 -506.218256 13.2473 BFGS: 143 15:20:52 -507.862182 13.4057 BFGS: 144 15:20:53 -509.512085 13.5672 BFGS: 145 15:20:54 -511.164662 13.7230 BFGS: 146 15:20:55 -512.821231 13.8783 BFGS: 147 15:20:57 -514.482721 14.0331 BFGS: 148 15:20:58 -516.150063 14.1875 BFGS: 149 15:21:00 -517.824155 14.3418 BFGS: 150 15:21:01 -519.505845 14.4959 BFGS: 151 15:21:02 -521.195930 14.6501 BFGS: 152 15:21:03 -522.895157 14.8044 BFGS: 153 15:21:04 -524.604224 14.9590 BFGS: 154 15:21:06 -526.323785 15.1138 BFGS: 155 15:21:07 -528.054452 15.2690 BFGS: 156 15:21:08 -529.796800 15.4245 BFGS: 157 15:21:09 -531.551368 15.5805 BFGS: 158 15:21:10 -533.318832 15.7476 BFGS: 159 15:21:11 -535.097209 15.9042 BFGS: 160 15:21:13 -536.889310 16.0611 BFGS: 161 15:21:14 -538.695594 16.2184 BFGS: 162 15:21:15 -540.516687 16.3826 BFGS: 163 15:21:17 -542.351012 16.5418 BFGS: 164 15:21:18 -544.202488 16.6999 BFGS: 165 15:21:19 -546.069768 16.8582 BFGS: 166 15:21:20 -547.954955 17.0164 BFGS: 167 15:21:21 -549.856489 17.1759 BFGS: 168 15:21:22 -551.773905 17.3333 BFGS: 169 15:21:23 -553.708602 17.4908 BFGS: 170 15:21:24 -555.660463 17.6481 BFGS: 171 15:21:25 -557.629548 17.8049 BFGS: 172 15:21:27 -559.615997 17.9610 BFGS: 173 15:21:28 -561.619997 18.1162 BFGS: 174 15:21:30 -563.641772 18.2703 BFGS: 175 15:21:31 -565.681581 18.4231 BFGS: 176 15:21:32 -567.739743 18.5744 BFGS: 177 15:21:33 -569.816654 18.7240 BFGS: 178 15:21:34 -571.912986 18.8759 BFGS: 179 15:21:36 -574.030498 19.0256 BFGS: 180 15:21:37 -576.171786 19.1702 BFGS: 181 15:21:39 -578.334008 19.3117 BFGS: 182 15:21:40 -580.519664 19.4578 BFGS: 183 15:21:41 -582.728692 19.5931 BFGS: 184 15:21:43 -584.968415 19.7472 BFGS: 185 15:21:44 -587.238009 19.8768 BFGS: 186 15:21:46 -589.550871 20.0040 BFGS: 187 15:21:47 -591.918442 20.1318 BFGS: 188 15:21:48 -594.358937 20.2556 BFGS: 189 15:21:50 -596.896845 20.3788 BFGS: 190 15:21:51 -599.570623 20.5052 BFGS: 191 15:21:52 -602.426611 20.6296 BFGS: 192 15:21:54 -605.504411 20.7555 BFGS: 193 15:21:55 -608.795477 20.8798 BFGS: 194 15:21:57 -612.282517 21.0004 BFGS: 195 15:21:58 -615.991187 21.1155 BFGS: 196 15:21:59 -619.982813 21.2277 BFGS: 197 15:22:01 -624.254161 21.3340 BFGS: 198 15:22:02 -627.731083 21.4111 BFGS: 199 15:22:03 -630.163663 21.4608 BFGS: 200 15:22:05 -632.310389 21.5038 BFGS: 201 15:22:06 -634.354682 21.5280 BFGS: 202 15:22:07 -636.341142 21.5481 BFGS: 203 15:22:09 -638.290027 21.5570 BFGS: 204 15:22:10 -640.210889 21.5601 BFGS: 205 15:22:12 -642.111536 21.5587 BFGS: 206 15:22:13 -643.993745 21.5530 BFGS: 207 15:22:15 -645.860180 21.5434 BFGS: 208 15:22:16 -647.712596 21.5302 BFGS: 209 15:22:17 -649.552218 21.5137 BFGS: 210 15:22:18 -651.379921 21.4939 BFGS: 211 15:22:20 -653.196331 21.4709 BFGS: 212 15:22:21 -655.001890 21.4447 BFGS: 213 15:22:23 -656.796903 21.4153 BFGS: 214 15:22:24 -658.581562 21.3829 BFGS: 215 15:22:26 -660.356234 21.3478 BFGS: 216 15:22:27 -662.121906 21.3092 BFGS: 217 15:22:28 -663.877296 21.2674 BFGS: 218 15:22:30 -665.622346 21.2224 BFGS: 219 15:22:31 -667.356930 21.1742 BFGS: 220 15:22:33 -669.080952 21.1275 BFGS: 221 15:22:34 -670.794773 21.0733 BFGS: 222 15:22:36 -672.497019 21.0157 BFGS: 223 15:22:37 -674.188029 20.9549 BFGS: 224 15:22:38 -675.867502 20.8979 BFGS: 225 15:22:40 -677.534105 20.8304 BFGS: 226 15:22:41 -679.188993 20.7652 BFGS: 227 15:22:42 -680.832409 20.6911 BFGS: 228 15:22:44 -682.463527 20.6141 BFGS: 229 15:22:45 -684.081377 20.5338 BFGS: 230 15:22:47 -685.685827 20.4504 BFGS: 231 15:22:48 -687.276423 20.3637 BFGS: 232 15:22:50 -688.852848 20.2739 BFGS: 233 15:22:51 -690.414728 20.1809 BFGS: 234 15:22:52 -691.961719 20.0848 BFGS: 235 15:22:54 -693.493472 19.9856 BFGS: 236 15:22:56 -695.009694 19.8903 BFGS: 237 15:22:57 -696.509973 19.7887 BFGS: 238 15:22:59 -697.994277 19.6822 BFGS: 239 15:23:00 -699.462709 19.5713 BFGS: 240 15:23:01 -700.913883 19.4651 BFGS: 241 15:23:03 -702.347667 19.3478 BFGS: 242 15:23:04 -703.764843 19.2285 BFGS: 243 15:23:05 -705.163959 19.1058 BFGS: 244 15:23:07 -706.545681 18.9811 BFGS: 245 15:23:09 -707.909378 18.8628 BFGS: 246 15:23:10 -709.253779 18.7328 BFGS: 247 15:23:11 -710.579698 18.6000 BFGS: 248 15:23:13 -711.887387 18.4652 BFGS: 249 15:23:14 -713.176294 18.3278 BFGS: 250 15:23:16 -714.447514 18.2139 BFGS: 251 15:23:17 -715.698785 18.0772 BFGS: 252 15:23:19 -716.932327 17.9345 BFGS: 253 15:23:20 -718.146410 17.7885 BFGS: 254 15:23:22 -719.342284 17.6419 BFGS: 255 15:23:23 -720.518858 17.4973 BFGS: 256 15:23:24 -721.677854 17.3464 BFGS: 257 15:23:26 -722.817987 17.1959 BFGS: 258 15:23:28 -723.941068 17.0426 BFGS: 259 15:23:29 -725.044562 16.8853 BFGS: 260 15:23:30 -726.130850 16.7351 BFGS: 261 15:23:31 -727.196899 16.5740 BFGS: 262 15:23:33 -728.246697 16.4166 BFGS: 263 15:23:34 -729.276298 16.2514 BFGS: 264 15:23:36 -730.291112 16.0935 BFGS: 265 15:23:37 -731.285296 15.9335 BFGS: 266 15:23:39 -732.266102 15.7783 BFGS: 267 15:23:41 -733.225328 15.6113 BFGS: 268 15:23:42 -734.172888 15.4533 BFGS: 269 15:23:44 -735.099375 15.2806 BFGS: 270 15:23:45 -736.014062 15.1196 BFGS: 271 15:23:47 -736.910638 14.9459 BFGS: 272 15:23:49 -737.793734 14.7796 BFGS: 273 15:23:50 -738.659690 14.6062 BFGS: 274 15:23:51 -739.511812 14.4373 BFGS: 275 15:23:52 -740.348084 14.2638 BFGS: 276 15:23:54 -741.170608 14.0931 BFGS: 277 15:23:55 -741.978280 13.9192 BFGS: 278 15:23:57 -742.772651 13.7520 BFGS: 279 15:23:59 -743.553237 13.5776 BFGS: 280 15:24:00 -744.321050 13.4124 BFGS: 281 15:24:02 -745.076247 13.2367 BFGS: 282 15:24:04 -745.819306 13.0642 BFGS: 283 15:24:05 -746.549198 12.8882 BFGS: 284 15:24:07 -747.267425 12.7148 BFGS: 285 15:24:08 -747.973927 12.5544 BFGS: 286 15:24:10 -748.668119 12.3788 BFGS: 287 15:24:11 -749.351269 12.2040 BFGS: 288 15:24:13 -750.023492 12.0309 BFGS: 289 15:24:15 -750.685173 11.8558 BFGS: 290 15:24:16 -751.336445 11.6829 BFGS: 291 15:24:18 -751.977696 11.5081 BFGS: 292 15:24:19 -752.609107 11.3419 BFGS: 293 15:24:21 -753.230956 11.1675 BFGS: 294 15:24:22 -753.843137 10.9922 BFGS: 295 15:24:24 -754.446378 10.8235 BFGS: 296 15:24:26 -755.040129 10.6475 BFGS: 297 15:24:28 -755.625770 10.4830 BFGS: 298 15:24:29 -756.202700 10.3108 BFGS: 299 15:24:31 -756.771723 10.1378 BFGS: 300 15:24:33 -757.332328 9.9637 BFGS: 301 15:24:35 -757.885191 9.7962 BFGS: 302 15:24:37 -758.430245 9.6232 BFGS: 303 15:24:39 -758.967878 9.4515 BFGS: 304 15:24:40 -759.498084 9.2794 BFGS: 305 15:24:42 -760.021309 9.1100 BFGS: 306 15:24:43 -760.537692 8.9393 BFGS: 307 15:24:45 -761.047433 8.7697 BFGS: 308 15:24:46 -761.550603 8.6000 BFGS: 309 15:24:48 -762.047613 8.4318 BFGS: 310 15:24:50 -762.538487 8.2634 BFGS: 311 15:24:51 -763.023672 8.0970 BFGS: 312 15:24:53 -763.503145 7.9300 BFGS: 313 15:24:54 -763.977404 7.7655 BFGS: 314 15:24:56 -764.446361 7.6002 BFGS: 315 15:24:58 -764.910582 7.4377 BFGS: 316 15:24:59 -765.369894 7.2741 BFGS: 317 15:25:01 -765.824955 7.1141 BFGS: 318 15:25:02 -766.275471 6.9523 BFGS: 319 15:25:04 -766.722225 6.7949 BFGS: 320 15:25:05 -767.164764 6.6348 BFGS: 321 15:25:07 -767.604037 6.4807 BFGS: 322 15:25:08 -768.039440 6.3207 BFGS: 323 15:25:10 -768.472349 6.1718 BFGS: 324 15:25:12 -768.901179 6.0294 BFGS: 325 15:25:13 -769.327963 6.1193 BFGS: 326 15:25:15 -769.751216 6.2522 BFGS: 327 15:25:16 -770.172932 6.3449 BFGS: 328 15:25:17 -770.591710 6.4704 BFGS: 329 15:25:19 -771.008709 6.5731 BFGS: 330 15:25:20 -771.423232 6.6936 BFGS: 331 15:25:22 -771.836079 6.7992 BFGS: 332 15:25:23 -772.246837 6.9163 BFGS: 333 15:25:25 -772.656054 7.0239 BFGS: 334 15:25:27 -773.064235 7.1400 BFGS: 335 15:25:29 -773.470967 7.2514 BFGS: 336 15:25:30 -773.876573 7.3653 BFGS: 337 15:25:32 -774.280947 7.4754 BFGS: 338 15:25:33 -774.684161 7.5873 BFGS: 339 15:25:35 -775.086355 7.6971 BFGS: 340 15:25:36 -775.487530 7.8079 BFGS: 341 15:25:38 -775.887814 7.9171 BFGS: 342 15:25:40 -776.287254 8.0238 BFGS: 343 15:25:41 -776.685929 8.1264 BFGS: 344 15:25:43 -777.083715 8.2406 BFGS: 345 15:25:44 -777.481115 8.3442 BFGS: 346 15:25:46 -777.877795 8.4552 BFGS: 347 15:25:47 -778.274117 8.5562 BFGS: 348 15:25:49 -778.670075 8.6669 BFGS: 349 15:25:50 -779.066063 8.7717 BFGS: 350 15:25:52 -779.461715 8.8795 BFGS: 351 15:25:53 -779.857181 8.9836 BFGS: 352 15:25:55 -780.252366 9.0894 BFGS: 353 15:25:57 -780.647412 9.1927 BFGS: 354 15:25:58 -781.042414 9.2966 BFGS: 355 15:25:59 -781.437284 9.3995 BFGS: 356 15:26:01 -781.832221 9.5023 BFGS: 357 15:26:03 -782.226987 9.6061 BFGS: 358 15:26:04 -782.621814 9.7071 BFGS: 359 15:26:06 -783.016637 9.8085 BFGS: 360 15:26:07 -783.411792 9.9083 BFGS: 361 15:26:09 -783.806859 10.0072 BFGS: 362 15:26:10 -784.202057 10.1069 BFGS: 363 15:26:12 -784.597424 10.2049 BFGS: 364 15:26:14 -784.992930 10.3030 BFGS: 365 15:26:15 -785.388623 10.3998 BFGS: 366 15:26:17 -785.784498 10.4965 BFGS: 367 15:26:18 -786.180681 10.5921 BFGS: 368 15:26:19 -786.577098 10.6878 BFGS: 369 15:26:21 -786.973787 10.7821 BFGS: 370 15:26:23 -787.371049 10.8764 BFGS: 371 15:26:24 -787.768451 10.9713 BFGS: 372 15:26:26 -788.166195 11.0672 BFGS: 373 15:26:27 -788.564646 11.1605 BFGS: 374 15:26:29 -788.963387 11.2519 BFGS: 375 15:26:31 -789.362482 11.3440 BFGS: 376 15:26:32 -789.762001 11.4344 BFGS: 377 15:26:34 -790.162283 11.5269 BFGS: 378 15:26:36 -790.563509 11.6139 BFGS: 379 15:26:37 -790.965599 11.7057 BFGS: 380 15:26:39 -791.368406 11.7923 BFGS: 381 15:26:40 -791.771622 11.8821 BFGS: 382 15:26:42 -792.175400 11.9679 BFGS: 383 15:26:43 -792.579771 12.0562 BFGS: 384 15:26:45 -792.985470 12.1413 BFGS: 385 15:26:46 -793.391682 12.2283 BFGS: 386 15:26:48 -793.798871 12.3143 BFGS: 387 15:26:49 -794.206461 12.3998 BFGS: 388 15:26:51 -794.614425 12.4849 BFGS: 389 15:26:52 -795.022892 12.5708 BFGS: 390 15:26:54 -795.432256 12.6547 BFGS: 391 15:26:56 -795.842093 12.7403 BFGS: 392 15:26:57 -796.252595 12.8276 BFGS: 393 15:26:58 -796.663717 12.9047 BFGS: 394 15:27:00 -797.075390 12.9931 BFGS: 395 15:27:02 -797.488170 13.0353 BFGS: 396 15:27:03 -797.900615 13.1041 BFGS: 397 15:27:05 -798.313467 13.1845 BFGS: 398 15:27:06 -798.726781 13.2655 BFGS: 399 15:27:08 -799.140733 13.3464 BFGS: 400 15:27:09 -799.555753 13.4274 BFGS: 401 15:27:11 -799.971352 13.5084 BFGS: 402 15:27:12 -800.387478 13.5889 BFGS: 403 15:27:14 -800.804147 13.6697 BFGS: 404 15:27:16 -801.221388 13.7506 BFGS: 405 15:27:17 -801.639262 13.8318 BFGS: 406 15:27:19 -802.058732 13.9134 BFGS: 407 15:27:20 -802.478687 13.9952 BFGS: 408 15:27:22 -802.899232 14.0773 BFGS: 409 15:27:24 -803.320622 14.1598 BFGS: 410 15:27:26 -803.742039 14.2435 BFGS: 411 15:27:28 -804.163547 14.3306 BFGS: 412 15:27:29 -804.585791 14.4123 BFGS: 413 15:27:30 -805.008217 14.4937 BFGS: 414 15:27:32 -805.430402 14.5721 BFGS: 415 15:27:33 -805.852467 14.6512 BFGS: 416 15:27:35 -806.276023 14.7314 BFGS: 417 15:27:37 -806.702570 14.8076 BFGS: 418 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15.8526 BFGS: 722 15:36:45 -1155.624021 13.9702 BFGS: 723 15:36:47 -1155.837339 14.0075 BFGS: 724 15:36:48 -1155.985678 14.3136 BFGS: 725 15:36:50 -1156.072957 14.1140 BFGS: 726 15:36:52 -1156.104561 13.9710 BFGS: 727 15:36:54 -1156.123854 13.8246 BFGS: 728 15:36:56 -1156.130850 13.8573 BFGS: 729 15:36:57 -1156.194790 13.8463 BFGS: 730 15:36:59 -1156.320274 14.1982 BFGS: 731 15:37:01 -1156.693075 14.3730 BFGS: 732 15:37:03 -1157.651500 15.4697 BFGS: 733 15:37:04 -1159.512982 16.3182 BFGS: 734 15:37:06 -1161.328437 18.2236 BFGS: 735 15:37:08 -1163.196943 19.9025 BFGS: 736 15:37:10 -1165.128152 21.1244 BFGS: 737 15:37:12 -1167.107075 22.0444 BFGS: 738 15:37:14 -1169.123878 22.7856 BFGS: 739 15:37:15 -1171.175991 23.3823 BFGS: 740 15:37:17 -1173.258534 23.8793 BFGS: 741 15:37:19 -1175.366061 24.2906 BFGS: 742 15:37:21 -1177.497813 24.6454 BFGS: 743 15:37:23 -1179.586326 24.9304 BFGS: 744 15:37:25 -1181.626657 25.1669 BFGS: 745 15:37:27 -1183.633756 25.3591 BFGS: 746 15:37:28 -1185.603805 25.5172 BFGS: 747 15:37:30 -1187.550127 25.6409 BFGS: 748 15:37:32 -1189.468097 25.7546 BFGS: 749 15:37:34 -1191.368878 25.8318 BFGS: 750 15:37:36 -1193.248311 25.8923 BFGS: 751 15:37:38 -1195.112029 25.9315 BFGS: 752 15:37:39 -1196.959718 25.9586 BFGS: 753 15:37:41 -1198.794379 25.9708 BFGS: 754 15:37:43 -1200.614902 25.9698 BFGS: 755 15:37:45 -1202.423273 25.9731 BFGS: 756 15:37:46 -1204.223890 25.9547 BFGS: 757 15:37:48 -1206.013518 25.9370 BFGS: 758 15:37:50 -1207.799853 25.9016 BFGS: 759 15:37:52 -1209.578509 25.8765 BFGS: 760 15:37:54 -1211.348505 25.8420 BFGS: 761 15:37:56 -1213.114717 25.8073 BFGS: 762 15:37:57 -1214.878453 25.7635 BFGS: 763 15:37:59 -1216.637721 25.7203 BFGS: 764 15:38:01 -1218.394455 25.6715 BFGS: 765 15:38:02 -1220.150883 25.6185 BFGS: 766 15:38:04 -1221.906427 25.5649 BFGS: 767 15:38:06 -1223.678221 25.4898 BFGS: 768 15:38:08 -1225.444837 25.4193 BFGS: 769 15:38:10 -1227.222778 25.3306 BFGS: 770 15:38:11 -1228.997080 25.2490 BFGS: 771 15:38:13 -1230.785279 25.1457 BFGS: 772 15:38:15 -1232.578205 25.0453 BFGS: 773 15:38:17 -1234.387961 24.9205 BFGS: 774 15:38:18 -1236.194282 24.8088 BFGS: 775 15:38:20 -1238.015517 24.6769 BFGS: 776 15:38:22 -1239.825449 24.5668 BFGS: 777 15:38:23 -1241.678818 24.4051 BFGS: 778 15:38:25 -1243.391823 24.4517 BFGS: 779 15:38:27 -1245.217992 24.3354 BFGS: 780 15:38:29 -1247.094068 24.1609 BFGS: 781 15:38:31 -1248.960946 24.0062 BFGS: 782 15:38:32 -1250.834850 23.8536 BFGS: 783 15:38:34 -1252.712761 23.6987 BFGS: 784 15:38:36 -1254.602530 23.5428 BFGS: 785 15:38:38 -1256.494992 23.4448 BFGS: 786 15:38:39 -1258.400744 23.4725 BFGS: 787 15:38:41 -1260.315581 23.4941 BFGS: 788 15:38:44 -1262.226708 23.5393 BFGS: 789 15:38:45 -1264.149012 23.6207 BFGS: 790 15:38:47 -1266.077669 23.8821 BFGS: 791 15:38:49 -1268.012152 24.1158 BFGS: 792 15:38:51 -1269.947097 24.3678 BFGS: 793 15:38:53 -1271.889875 24.6274 BFGS: 794 15:38:54 -1273.842964 24.8440 BFGS: 795 15:38:56 -1275.791139 25.0873 BFGS: 796 15:38:58 -1277.746923 25.3107 BFGS: 797 15:39:00 -1279.701470 25.5403 BFGS: 798 15:39:01 -1281.659561 25.7596 BFGS: 799 15:39:03 -1283.618564 26.0468 BFGS: 800 15:39:05 -1285.604020 26.1986 BFGS: 801 15:39:06 -1287.558686 26.4747 BFGS: 802 15:39:08 -1289.542948 26.6093 BFGS: 803 15:39:10 -1291.488362 26.8961 BFGS: 804 15:39:12 -1293.489700 26.9535 BFGS: 805 15:39:13 -1295.747672 25.6266 BFGS: 806 15:39:15 -1297.720784 25.8657 BFGS: 807 15:39:17 -1299.692748 26.0267 BFGS: 808 15:39:18 -1301.651406 26.1769 BFGS: 809 15:39:20 -1303.602553 26.3208 BFGS: 810 15:39:22 -1305.549828 26.4528 BFGS: 811 15:39:24 -1307.494278 26.5824 BFGS: 812 15:39:27 -1309.437012 26.6817 BFGS: 813 15:39:28 -1311.373999 26.8056 BFGS: 814 15:39:30 -1313.313220 26.8881 BFGS: 815 15:39:32 -1315.247908 26.9474 BFGS: 816 15:39:34 -1317.179567 26.9980 BFGS: 817 15:39:35 -1319.108547 27.0510 BFGS: 818 15:39:38 -1321.034750 27.0634 BFGS: 819 15:39:39 -1322.955725 27.0685 BFGS: 820 15:39:41 -1324.872705 27.0659 BFGS: 821 15:39:43 -1326.784863 27.0279 BFGS: 822 15:39:44 -1328.689821 27.0138 BFGS: 823 15:39:46 -1330.589291 26.9349 BFGS: 824 15:39:48 -1332.481620 26.8807 BFGS: 825 15:39:50 -1334.368615 26.7885 BFGS: 826 15:39:52 -1336.243108 26.6470 BFGS: 827 15:39:54 -1338.109754 26.5182 BFGS: 828 15:39:55 -1339.966723 26.3362 BFGS: 829 15:39:57 -1341.813478 26.1409 BFGS: 830 15:39:59 -1343.647774 25.9620 BFGS: 831 15:40:01 -1345.471752 25.7018 BFGS: 832 15:40:02 -1347.280091 25.4651 BFGS: 833 15:40:04 -1349.074271 25.1597 BFGS: 834 15:40:06 -1350.851939 24.8545 BFGS: 835 15:40:08 -1352.613365 24.5311 BFGS: 836 15:40:10 -1354.358404 24.1421 BFGS: 837 15:40:12 -1356.080192 23.7451 BFGS: 838 15:40:13 -1357.783140 23.3172 BFGS: 839 15:40:15 -1359.463839 22.8952 BFGS: 840 15:40:17 -1361.119935 22.4121 BFGS: 841 15:40:19 -1362.751297 21.8949 BFGS: 842 15:40:20 -1364.354826 21.3746 BFGS: 843 15:40:22 -1365.929682 20.7785 BFGS: 844 15:40:23 -1367.470946 20.1778 BFGS: 845 15:40:25 -1368.979475 19.5422 BFGS: 846 15:40:27 -1370.452227 18.8794 BFGS: 847 15:40:29 -1371.884802 18.2138 BFGS: 848 15:40:31 -1373.278999 17.4796 BFGS: 849 15:40:32 -1374.627362 16.7288 BFGS: 850 15:40:34 -1375.929137 15.9654 BFGS: 851 15:40:36 -1377.179794 15.1616 BFGS: 852 15:40:38 -1378.376844 14.3579 BFGS: 853 15:40:39 -1379.516123 13.5068 BFGS: 854 15:40:41 -1380.592353 12.6539 BFGS: 855 15:40:43 -1381.603352 11.7789 BFGS: 856 15:40:45 -1382.542809 10.8999 BFGS: 857 15:40:47 -1383.406926 10.0390 BFGS: 858 15:40:48 -1384.187573 9.1342 BFGS: 859 15:40:50 -1384.878505 8.2761 BFGS: 860 15:40:52 -1385.474031 7.4087 BFGS: 861 15:40:54 -1385.963263 6.5992 BFGS: 862 15:40:55 -1386.336901 5.8608 BFGS: 863 15:40:57 -1386.576862 5.2265 BFGS: 864 15:40:59 -1386.659302 5.1982 BFGS: 865 15:41:01 -1386.722011 5.4922 BFGS: 866 15:41:03 -1386.814893 6.2105 BFGS: 867 15:41:05 -1386.858881 6.6902 BFGS: 868 15:41:06 -1386.876251 6.7047 BFGS: 869 15:41:08 -1386.883806 6.6553 BFGS: 870 15:41:10 -1386.887890 6.4979 BFGS: 871 15:41:12 -1386.891384 6.2692 BFGS: 872 15:41:14 -1386.893217 6.2274 BFGS: 873 15:41:15 -1386.894611 6.2188 BFGS: 874 15:41:17 -1386.895347 6.3222 BFGS: 875 15:41:19 -1386.895859 6.4221 BFGS: 876 15:41:21 -1386.896099 6.5052 BFGS: 877 15:41:23 -1386.896228 6.5597 BFGS: 878 15:41:25 -1386.896275 6.5772 BFGS: 879 15:41:27 -1386.896311 6.5940 BFGS: 880 15:41:28 -1386.896324 6.5955 BFGS: 881 15:41:30 -1386.896431 6.5978 BFGS: 882 15:41:32 -1386.896634 6.5968 BFGS: 883 15:41:34 -1386.897236 6.5909 BFGS: 884 15:41:36 -1386.898736 6.5762 BFGS: 885 15:41:38 -1386.902727 6.5447 BFGS: 886 15:41:40 -1386.913063 6.4802 BFGS: 887 15:41:42 -1386.939987 6.3495 BFGS: 888 15:41:43 -1387.009091 6.0818 BFGS: 889 15:41:45 -1387.175491 5.5564 BFGS: 890 15:41:47 -1387.400635 5.0165 BFGS: 891 15:41:49 -1387.686604 5.0018 BFGS: 892 15:41:51 -1388.020522 5.0056 BFGS: 893 15:41:53 -1388.391328 4.8484 BFGS: 894 15:41:55 -1388.785613 4.5378 BFGS: 895 15:41:57 -1389.183309 4.0746 BFGS: 896 15:41:58 -1389.562535 3.4537 BFGS: 897 15:42:00 -1389.897022 2.6858 BFGS: 898 15:42:02 -1390.153929 1.7229 BFGS: 899 15:42:04 -1390.282792 0.4129 BFGS: 900 15:42:06 -1390.286805 0.1434 BFGS: 901 15:42:07 -1390.287857 0.0526 BFGS: 902 15:42:09 -1390.288088 0.0139 BFGS: 903 15:42:11 -1390.288095 0.0040 BFGS: 904 15:42:13 -1390.288096 0.0020 BFGS: 905 15:42:16 -1390.288096 0.0003 BFGS: 906 15:42:18 -1390.288096 0.0000 BFGS: 907 15:42:20 -1390.288096 0.0000 BFGS: 908 15:42:22 -1390.288096 0.0000 BFGS: 909 15:42:24 -1390.288096 0.0000 BFGS: 910 15:42:26 -1390.288096 0.0000 BFGS: 911 15:42:29 -1390.288096 0.0000 BFGS: 912 15:42:31 -1390.288096 0.0000 BFGS: 913 15:42:34 -1390.288096 0.0000 Minimization converged after 913 steps. Maximum force component: 3.9974410644556265e-09 eV/Angstrom Maximum stress component: 1.622560719463269e-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 = [[6.93554884e-02 5.96221658e-30 2.50000000e-01] [9.30644512e-01 0.00000000e+00 2.50000000e-01] [5.00000000e-01 5.69355488e-01 7.50000000e-01] [5.00000000e-01 4.30644512e-01 7.50000000e-01] [4.30644512e-01 5.00000000e-01 2.50000000e-01] [5.69355488e-01 5.00000000e-01 2.50000000e-01] [4.88063754e-17 9.30644512e-01 7.50000000e-01] [4.88063754e-17 6.93554884e-02 7.50000000e-01] [9.51412650e-01 4.51412650e-01 0.00000000e+00] [4.85873496e-02 5.48587350e-01 0.00000000e+00] [4.85873496e-02 4.51412650e-01 5.00000000e-01] [9.51412650e-01 5.48587350e-01 5.00000000e-01] [5.48587350e-01 4.85873496e-02 5.00000000e-01] [4.51412650e-01 9.51412650e-01 5.00000000e-01] [4.51412650e-01 4.85873496e-02 0.00000000e+00] [5.48587350e-01 9.51412650e-01 0.00000000e+00] [3.59853841e-01 9.54859120e-01 3.91725268e-04] [6.40146159e-01 4.51408800e-02 3.91725268e-04] [5.45140880e-01 8.59853841e-01 5.00391725e-01] [4.54859120e-01 1.40146159e-01 5.00391725e-01] [6.40146159e-01 9.54859120e-01 4.99608275e-01] [3.59853841e-01 4.51408800e-02 4.99608275e-01] [4.54859120e-01 8.59853841e-01 9.99608275e-01] [5.45140880e-01 1.40146159e-01 9.99608275e-01] [1.40146159e-01 5.45140880e-01 4.99608275e-01] [8.59853841e-01 4.54859120e-01 4.99608275e-01] [9.54859120e-01 6.40146159e-01 9.99608275e-01] [4.51408800e-02 3.59853841e-01 9.99608275e-01] [8.59853841e-01 5.45140880e-01 3.91725268e-04] [1.40146159e-01 4.54859120e-01 3.91725268e-04] [4.51408800e-02 6.40146159e-01 5.00391725e-01] [9.54859120e-01 3.59853841e-01 5.00391725e-01] [2.31601038e-01 9.80777054e-02 9.98728839e-01] [7.68398962e-01 9.01922295e-01 9.98728839e-01] [4.01922295e-01 7.31601038e-01 4.98728839e-01] [5.98077705e-01 2.68398962e-01 4.98728839e-01] [7.68398962e-01 9.80777054e-02 5.01271161e-01] [2.31601038e-01 9.01922295e-01 5.01271161e-01] [5.98077705e-01 7.31601038e-01 1.27116128e-03] [4.01922295e-01 2.68398962e-01 1.27116128e-03] [2.68398962e-01 4.01922295e-01 5.01271161e-01] [7.31601038e-01 5.98077705e-01 5.01271161e-01] [9.80777054e-02 7.68398962e-01 1.27116128e-03] [9.01922295e-01 2.31601038e-01 1.27116128e-03] [7.31601038e-01 4.01922295e-01 9.98728839e-01] [2.68398962e-01 5.98077705e-01 9.98728839e-01] [9.01922295e-01 7.68398962e-01 4.98728839e-01] [9.80777054e-02 2.31601038e-01 4.98728839e-01]] cellpar = Cell([[9.36558438060048, -6.991031587422208e-35, 1.7397646325191005e-33], [5.730110336316734e-35, 9.365584380600477, -4.6824291011409204e-17], [-2.8787317935513265e-33, -3.175121267702543e-17, 2.0587485580114295]]) forces = [[ 2.88361070e-10 -1.10822151e-29 5.36217802e-44] [-2.88361070e-10 2.15249926e-45 -5.35663734e-44] [-1.10822151e-29 2.88361070e-10 -1.44818982e-27] [-7.38814337e-30 -2.88361070e-10 1.44169356e-27] [-2.88361070e-10 -1.47762867e-29 3.24813250e-30] [ 2.88361070e-10 -2.15249926e-45 5.35663734e-44] [ 7.38814337e-30 -2.88361070e-10 1.44818982e-27] [ 7.38814337e-30 2.88361070e-10 -1.43844542e-27] [ 5.48277038e-10 5.48277038e-10 -2.74117263e-27] [-5.48277038e-10 -5.48277038e-10 2.74117263e-27] [-5.48277038e-10 5.48277038e-10 -2.72818010e-27] [ 5.48277038e-10 -5.48277038e-10 2.74117263e-27] [-5.48277038e-10 -5.48277038e-10 2.74117263e-27] [ 5.48277038e-10 5.48277038e-10 -2.74117263e-27] [ 5.48277038e-10 -5.48277038e-10 2.72818010e-27] [-5.48277038e-10 5.48277038e-10 -2.74117263e-27] [ 3.45605497e-09 -3.99744106e-09 -1.06609861e-09] [-3.45605497e-09 3.99744106e-09 -1.06609861e-09] [ 3.99744106e-09 3.45605497e-09 -1.06609861e-09] [-3.99744106e-09 -3.45605497e-09 -1.06609861e-09] [-3.45605497e-09 -3.99744106e-09 1.06609861e-09] [ 3.45605497e-09 3.99744106e-09 1.06609861e-09] [-3.99744106e-09 3.45605497e-09 1.06609861e-09] [ 3.99744106e-09 -3.45605497e-09 1.06609861e-09] [-3.45605497e-09 3.99744106e-09 1.06609861e-09] [ 3.45605497e-09 -3.99744106e-09 1.06609861e-09] [-3.99744106e-09 -3.45605497e-09 1.06609861e-09] [ 3.99744106e-09 3.45605497e-09 1.06609861e-09] [ 3.45605497e-09 3.99744106e-09 -1.06609861e-09] [-3.45605497e-09 -3.99744106e-09 -1.06609861e-09] [ 3.99744106e-09 -3.45605497e-09 -1.06609861e-09] [-3.99744106e-09 3.45605497e-09 -1.06609861e-09] [-3.96614464e-11 2.24597002e-10 2.10514461e-10] [ 3.96614464e-11 -2.24597002e-10 2.10514461e-10] [-2.24597002e-10 -3.96614464e-11 2.10514461e-10] [ 2.24597002e-10 3.96614464e-11 2.10514461e-10] [ 3.96614464e-11 2.24597002e-10 -2.10514461e-10] [-3.96614464e-11 -2.24597002e-10 -2.10514461e-10] [ 2.24597002e-10 -3.96614464e-11 -2.10514461e-10] [-2.24597002e-10 3.96614464e-11 -2.10514461e-10] [ 3.96614464e-11 -2.24597002e-10 -2.10514461e-10] [-3.96614464e-11 2.24597002e-10 -2.10514461e-10] [ 2.24597002e-10 3.96614464e-11 -2.10514461e-10] [-2.24597002e-10 -3.96614464e-11 -2.10514461e-10] [-3.96614464e-11 -2.24597002e-10 2.10514461e-10] [ 3.96614464e-11 2.24597002e-10 2.10514461e-10] [-2.24597002e-10 3.96614464e-11 2.10514461e-10] [ 2.24597002e-10 -3.96614464e-11 2.10514461e-10]] stress = [ 1.62256072e-10 1.62256072e-10 1.44892832e-10 -3.53610830e-27 2.17091403e-43 -5.44103581e-60] energy per atom = -28.96433532895693 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0