element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_63_defg_h Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'z3', 'x4', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6444', '1.0811766', '0.93911493', '0.21216613', '0.8413267', '0.452511', '0.19886684', '0.87098576', '0.83557118', '0.13445924', '0.57489414'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.21216613 0. 0. ] [0. 0.8413267 0.452511 ] [0.19886684 0.87098576 0.25 ] [0.83557118 0.13445924 0.57489414]] spacegroup = 63 cell = [[9.6444, 0, 0], [0, 10.4273, 0], [0, 0, 9.0572]] ========================================= Step Time Energy fmax BFGS: 0 16:05:49 -184.593378 23.858694 BFGS: 1 16:05:50 -202.154349 22.039725 BFGS: 2 16:05:51 -219.815571 19.320384 BFGS: 3 16:05:52 -239.538853 16.483627 BFGS: 4 16:05:52 -255.651621 14.387893 BFGS: 5 16:05:53 -269.977827 13.944800 BFGS: 6 16:05:54 -281.685733 11.617845 BFGS: 7 16:05:55 -291.969578 11.310414 BFGS: 8 16:05:55 -299.620846 8.101995 BFGS: 9 16:05:56 -306.079370 5.854690 BFGS: 10 16:05:56 -310.528485 3.661163 BFGS: 11 16:05:57 -313.307410 1.957833 BFGS: 12 16:05:57 -314.451943 2.850175 BFGS: 13 16:05:58 -314.923681 3.412572 BFGS: 14 16:05:59 -315.295542 3.752005 BFGS: 15 16:05:59 -315.684131 3.997349 BFGS: 16 16:06:00 -316.097905 4.205558 BFGS: 17 16:06:01 -316.532521 4.387300 BFGS: 18 16:06:02 -316.983120 4.552579 BFGS: 19 16:06:02 -317.445800 4.709137 BFGS: 20 16:06:03 -317.917501 4.860877 BFGS: 21 16:06:04 -318.397036 5.012540 BFGS: 22 16:06:04 -318.952395 5.110052 BFGS: 23 16:06:05 -319.558126 5.179940 BFGS: 24 16:06:06 -320.196010 5.235457 BFGS: 25 16:06:07 -320.854912 5.287357 BFGS: 26 16:06:07 -321.530157 5.348555 BFGS: 27 16:06:08 -322.219313 5.407417 BFGS: 28 16:06:08 -322.920932 5.464425 BFGS: 29 16:06:09 -323.634243 5.519782 BFGS: 30 16:06:10 -324.359330 5.573510 BFGS: 31 16:06:11 -325.094269 5.628316 BFGS: 32 16:06:11 -325.838800 5.678434 BFGS: 33 16:06:12 -326.590837 5.726823 BFGS: 34 16:06:13 -327.350443 5.781062 BFGS: 35 16:06:14 -328.116819 5.827822 BFGS: 36 16:06:14 -328.889102 5.869007 BFGS: 37 16:06:15 -329.664299 5.907084 BFGS: 38 16:06:16 -330.441009 5.942066 BFGS: 39 16:06:16 -331.217948 5.973561 BFGS: 40 16:06:17 -331.993626 6.001301 BFGS: 41 16:06:17 -332.766439 6.025524 BFGS: 42 16:06:18 -333.536223 6.044786 BFGS: 43 16:06:19 -334.302486 6.059848 BFGS: 44 16:06:20 -335.066281 6.070293 BFGS: 45 16:06:20 -335.827911 6.076101 BFGS: 46 16:06:21 -336.587366 6.087822 BFGS: 47 16:06:22 -337.344618 6.104877 BFGS: 48 16:06:22 -338.100103 6.112912 BFGS: 49 16:06:23 -338.852630 6.113962 BFGS: 50 16:06:23 -339.601675 6.107661 BFGS: 51 16:06:24 -340.346653 6.093668 BFGS: 52 16:06:24 -341.086914 6.071736 BFGS: 53 16:06:25 -341.821859 6.044287 BFGS: 54 16:06:25 -342.550089 6.006911 BFGS: 55 16:06:26 -343.271868 5.961355 BFGS: 56 16:06:27 -343.987174 5.910934 BFGS: 57 16:06:27 -344.694539 5.879447 BFGS: 58 16:06:28 -345.394326 5.848537 BFGS: 59 16:06:29 -346.085682 5.819621 BFGS: 60 16:06:30 -346.768029 5.786823 BFGS: 61 16:06:31 -347.441884 5.753348 BFGS: 62 16:06:32 -348.107399 5.719478 BFGS: 63 16:06:33 -348.764933 5.685431 BFGS: 64 16:06:34 -349.415000 5.654591 BFGS: 65 16:06:35 -350.058086 5.620915 BFGS: 66 16:06:35 -350.695174 5.587353 BFGS: 67 16:06:36 -351.326590 5.554179 BFGS: 68 16:06:37 -351.952866 5.521500 BFGS: 69 16:06:38 -352.575009 5.490139 BFGS: 70 16:06:38 -353.193256 5.458593 BFGS: 71 16:06:39 -353.807888 5.427680 BFGS: 72 16:06:39 -354.419337 5.397391 BFGS: 73 16:06:40 -355.028163 5.370890 BFGS: 74 16:06:41 -355.633641 5.342569 BFGS: 75 16:06:42 -356.237665 5.314169 BFGS: 76 16:06:43 -356.839906 5.286979 BFGS: 77 16:06:44 -357.440435 5.259762 BFGS: 78 16:06:45 -358.039653 5.237489 BFGS: 79 16:06:45 -358.636955 5.211489 BFGS: 80 16:06:46 -359.232946 5.185691 BFGS: 81 16:06:46 -359.827478 5.160243 BFGS: 82 16:06:47 -360.420591 5.135130 BFGS: 83 16:06:47 -361.012326 5.110328 BFGS: 84 16:06:48 -361.602767 5.086030 BFGS: 85 16:06:48 -362.191846 5.061895 BFGS: 86 16:06:49 -362.779739 5.037918 BFGS: 87 16:06:49 -363.366462 5.014157 BFGS: 88 16:06:50 -363.952111 4.990596 BFGS: 89 16:06:50 -364.537287 4.975746 BFGS: 90 16:06:51 -365.120600 4.950422 BFGS: 91 16:06:51 -365.702221 4.918413 BFGS: 92 16:06:51 -366.281165 4.878326 BFGS: 93 16:06:52 -366.819873 4.835282 BFGS: 94 16:06:52 -367.320700 4.785147 BFGS: 95 16:06:53 -367.794946 4.732553 BFGS: 96 16:06:53 -368.254119 4.679503 BFGS: 97 16:06:54 -368.707221 4.626689 BFGS: 98 16:06:54 -369.156578 4.573966 BFGS: 99 16:06:54 -369.604499 4.521582 BFGS: 100 16:06:54 -370.052045 4.469431 BFGS: 101 16:06:54 -370.499428 4.417345 BFGS: 102 16:06:54 -370.946368 4.365138 BFGS: 103 16:06:54 -371.392445 4.314220 BFGS: 104 16:06:54 -371.837852 4.261942 BFGS: 105 16:06:55 -372.281201 4.208288 BFGS: 106 16:06:55 -372.721517 4.154039 BFGS: 107 16:06:55 -373.158543 4.104690 BFGS: 108 16:06:55 -373.591260 4.049075 BFGS: 109 16:06:55 -374.020537 3.992721 BFGS: 110 16:06:55 -374.446839 3.938643 BFGS: 111 16:06:55 -374.866210 3.881013 BFGS: 112 16:06:55 -375.282616 3.822841 BFGS: 113 16:06:55 -375.695885 3.764474 BFGS: 114 16:06:55 -376.106095 3.705888 BFGS: 115 16:06:56 -376.513329 3.647106 BFGS: 116 16:06:56 -376.917746 3.593676 BFGS: 117 16:06:56 -377.318668 3.534529 BFGS: 118 16:06:56 -377.717228 3.475304 BFGS: 119 16:06:56 -378.113504 3.416117 BFGS: 120 16:06:56 -378.507590 3.399375 BFGS: 121 16:06:56 -378.899601 3.389454 BFGS: 122 16:06:56 -379.290574 3.378285 BFGS: 123 16:06:56 -379.679452 3.368092 BFGS: 124 16:06:57 -380.066293 3.358907 BFGS: 125 16:06:57 -380.449973 3.350511 BFGS: 126 16:06:57 -380.830775 3.342837 BFGS: 127 16:06:57 -381.210782 3.335852 BFGS: 128 16:06:57 -381.584870 3.334385 BFGS: 129 16:06:57 -381.953749 3.329833 BFGS: 130 16:06:57 -382.322606 3.326155 BFGS: 131 16:06:57 -382.692793 3.322772 BFGS: 132 16:06:57 -383.063575 3.319879 BFGS: 133 16:06:57 -383.434492 3.317505 BFGS: 134 16:06:58 -383.805101 3.315681 BFGS: 135 16:06:58 -384.175025 3.314413 BFGS: 136 16:06:58 -384.543945 3.313691 BFGS: 137 16:06:58 -384.911591 3.313489 BFGS: 138 16:06:58 -385.277892 3.316701 BFGS: 139 16:06:58 -385.641275 3.323275 BFGS: 140 16:06:58 -386.011974 3.324870 BFGS: 141 16:06:58 -386.381703 3.326167 BFGS: 142 16:06:58 -386.750660 3.332360 BFGS: 143 16:06:58 -387.132851 3.339111 BFGS: 144 16:06:59 -387.544097 3.347150 BFGS: 145 16:06:59 -387.952040 3.349210 BFGS: 146 16:06:59 -388.351273 3.354615 BFGS: 147 16:06:59 -388.747048 3.357335 BFGS: 148 16:06:59 -389.136128 3.363253 BFGS: 149 16:06:59 -389.523985 3.364828 BFGS: 150 16:06:59 -389.893377 3.383435 BFGS: 151 16:06:59 -390.273713 3.395353 BFGS: 152 16:06:59 -390.655163 3.397178 BFGS: 153 16:06:59 -391.031066 3.400395 BFGS: 154 16:06:59 -391.403267 3.402406 BFGS: 155 16:07:00 -391.770998 3.404010 BFGS: 156 16:07:00 -392.134226 3.407202 BFGS: 157 16:07:00 -392.492452 3.411087 BFGS: 158 16:07:00 -392.850498 3.411257 BFGS: 159 16:07:00 -393.203236 3.411233 BFGS: 160 16:07:00 -393.551160 3.409945 BFGS: 161 16:07:00 -393.891715 3.409946 BFGS: 162 16:07:00 -394.226356 3.414420 BFGS: 163 16:07:00 -394.553243 3.411430 BFGS: 164 16:07:01 -394.879645 3.409437 BFGS: 165 16:07:01 -395.207065 3.411361 BFGS: 166 16:07:01 -395.540107 3.428590 BFGS: 167 16:07:01 -395.877936 3.429555 BFGS: 168 16:07:01 -396.220593 3.446042 BFGS: 169 16:07:01 -396.570268 3.497000 BFGS: 170 16:07:01 -396.926254 3.548214 BFGS: 171 16:07:01 -397.286649 3.605668 BFGS: 172 16:07:02 -397.658118 3.659902 BFGS: 173 16:07:02 -398.040713 3.718328 BFGS: 174 16:07:02 -398.434895 3.779442 BFGS: 175 16:07:02 -398.840438 3.844151 BFGS: 176 16:07:02 -399.257037 3.912415 BFGS: 177 16:07:03 -399.699805 3.982600 BFGS: 178 16:07:03 -400.169056 4.060216 BFGS: 179 16:07:04 -400.687324 4.143196 BFGS: 180 16:07:04 -401.203435 4.227325 BFGS: 181 16:07:05 -401.718503 4.311283 BFGS: 182 16:07:05 -402.234036 4.396861 BFGS: 183 16:07:05 -402.750702 4.483597 BFGS: 184 16:07:06 -403.269106 4.571676 BFGS: 185 16:07:06 -403.789614 4.660857 BFGS: 186 16:07:06 -404.312770 4.751054 BFGS: 187 16:07:07 -404.838403 4.828907 BFGS: 188 16:07:08 -405.369638 4.924981 BFGS: 189 16:07:09 -405.903536 5.017368 BFGS: 190 16:07:09 -406.440954 5.110982 BFGS: 191 16:07:10 -406.982049 5.203238 BFGS: 192 16:07:11 -407.527166 5.298094 BFGS: 193 16:07:11 -408.076041 5.392182 BFGS: 194 16:07:12 -408.630476 5.486580 BFGS: 195 16:07:13 -409.190960 5.589037 BFGS: 196 16:07:13 -409.753767 5.679305 BFGS: 197 16:07:14 -410.322969 5.776505 BFGS: 198 16:07:15 -410.896677 5.869316 BFGS: 199 16:07:15 -411.476688 5.963218 BFGS: 200 16:07:16 -412.063568 6.055931 BFGS: 201 16:07:17 -412.656947 6.149606 BFGS: 202 16:07:18 -413.256965 6.242879 BFGS: 203 16:07:18 -413.864250 6.338745 BFGS: 204 16:07:19 -414.478825 6.429578 BFGS: 205 16:07:20 -415.101446 6.521163 BFGS: 206 16:07:20 -415.732133 6.612201 BFGS: 207 16:07:21 -416.371027 6.701208 BFGS: 208 16:07:22 -417.019158 6.790976 BFGS: 209 16:07:22 -417.676501 6.878473 BFGS: 210 16:07:23 -418.343983 6.965840 BFGS: 211 16:07:24 -419.021924 7.051182 BFGS: 212 16:07:25 -419.713649 7.146580 BFGS: 213 16:07:25 -420.413866 7.222458 BFGS: 214 16:07:26 -421.129532 7.309054 BFGS: 215 16:07:27 -421.856056 7.383632 BFGS: 216 16:07:28 -422.597580 7.463878 BFGS: 217 16:07:28 -423.352636 7.536882 BFGS: 218 16:07:29 -424.123926 7.610534 BFGS: 219 16:07:30 -424.912062 7.683794 BFGS: 220 16:07:31 -425.716613 7.750468 BFGS: 221 16:07:32 -426.539936 7.817150 BFGS: 222 16:07:32 -427.382375 7.878929 BFGS: 223 16:07:33 -428.246020 7.939626 BFGS: 224 16:07:34 -429.131597 7.995274 BFGS: 225 16:07:35 -430.041363 8.049038 BFGS: 226 16:07:36 -430.976466 8.097485 BFGS: 227 16:07:37 -431.939969 8.143302 BFGS: 228 16:07:37 -432.934333 8.181592 BFGS: 229 16:07:38 -433.962539 8.222292 BFGS: 230 16:07:38 -435.025925 8.251265 BFGS: 231 16:07:39 -436.128938 8.278013 BFGS: 232 16:07:39 -437.274286 8.293024 BFGS: 233 16:07:40 -438.468804 8.308331 BFGS: 234 16:07:41 -439.716063 8.315418 BFGS: 235 16:07:42 -441.021831 8.316454 BFGS: 236 16:07:42 -442.392677 8.306414 BFGS: 237 16:07:43 -443.842257 8.290736 BFGS: 238 16:07:43 -445.373234 8.256612 BFGS: 239 16:07:44 -447.003475 8.216196 BFGS: 240 16:07:45 -448.741518 8.165723 BFGS: 241 16:07:45 -450.614434 8.103795 BFGS: 242 16:07:46 -452.640857 8.025969 BFGS: 243 16:07:47 -454.858351 7.930462 BFGS: 244 16:07:47 -457.104701 7.831923 BFGS: 245 16:07:48 -459.378363 7.716104 BFGS: 246 16:07:49 -461.680455 7.597617 BFGS: 247 16:07:49 -463.939287 7.484179 BFGS: 248 16:07:50 -466.457800 7.321718 BFGS: 249 16:07:50 -468.948155 7.665150 BFGS: 250 16:07:51 -471.623945 8.378764 BFGS: 251 16:07:52 -474.365091 9.106232 BFGS: 252 16:07:53 -477.470887 9.898301 BFGS: 253 16:07:54 -480.741250 10.596982 BFGS: 254 16:07:54 -484.680471 11.081866 BFGS: 255 16:07:55 -490.247733 9.858164 BFGS: 256 16:07:56 -492.799676 7.604533 BFGS: 257 16:07:57 -493.645691 6.948623 BFGS: 258 16:07:58 -494.245671 6.668755 BFGS: 259 16:07:58 -494.758378 6.486234 BFGS: 260 16:07:59 -495.225543 6.352328 BFGS: 261 16:08:00 -495.661605 6.236753 BFGS: 262 16:08:01 -496.074203 6.144442 BFGS: 263 16:08:02 -496.476319 6.052257 BFGS: 264 16:08:02 -496.868159 5.958467 BFGS: 265 16:08:03 -497.252662 5.869631 BFGS: 266 16:08:04 -497.630200 5.776762 BFGS: 267 16:08:04 -498.003767 5.683630 BFGS: 268 16:08:05 -498.369814 5.596664 BFGS: 269 16:08:06 -498.735687 5.509987 BFGS: 270 16:08:06 -499.098438 5.412108 BFGS: 271 16:08:07 -499.458130 5.330941 BFGS: 272 16:08:08 -499.818079 5.286589 BFGS: 273 16:08:09 -500.176694 5.290698 BFGS: 274 16:08:10 -500.536755 5.292527 BFGS: 275 16:08:10 -500.900370 5.296279 BFGS: 276 16:08:11 -501.264627 5.301696 BFGS: 277 16:08:12 -501.633550 5.306770 BFGS: 278 16:08:13 -502.003182 5.320564 BFGS: 279 16:08:13 -502.375815 5.325173 BFGS: 280 16:08:14 -502.752015 5.327860 BFGS: 281 16:08:15 -503.132975 5.331725 BFGS: 282 16:08:15 -503.516634 5.334932 BFGS: 283 16:08:16 -503.904910 5.338778 BFGS: 284 16:08:17 -504.296202 5.342153 BFGS: 285 16:08:17 -504.691834 5.345958 BFGS: 286 16:08:17 -505.090742 5.353702 BFGS: 287 16:08:18 -505.491972 5.358015 BFGS: 288 16:08:19 -505.898031 5.361836 BFGS: 289 16:08:20 -506.307684 5.365495 BFGS: 290 16:08:20 -506.720714 5.369361 BFGS: 291 16:08:21 -507.137169 5.383295 BFGS: 292 16:08:22 -507.553932 5.388439 BFGS: 293 16:08:22 -507.975283 5.392484 BFGS: 294 16:08:23 -508.398828 5.398445 BFGS: 295 16:08:24 -508.824432 5.403411 BFGS: 296 16:08:24 -509.252935 5.407798 BFGS: 297 16:08:25 -509.683658 5.412537 BFGS: 298 16:08:26 -510.116457 5.417304 BFGS: 299 16:08:26 -510.551336 5.422274 BFGS: 300 16:08:27 -510.988156 5.429513 BFGS: 301 16:08:28 -511.426852 5.445728 BFGS: 302 16:08:29 -511.863592 5.451213 BFGS: 303 16:08:30 -512.304815 5.456361 BFGS: 304 16:08:30 -512.747287 5.461086 BFGS: 305 16:08:31 -513.192250 5.466070 BFGS: 306 16:08:32 -513.638548 5.470684 BFGS: 307 16:08:33 -514.086707 5.475530 BFGS: 308 16:08:33 -514.536146 5.480180 BFGS: 309 16:08:34 -514.987128 5.485001 BFGS: 310 16:08:35 -515.439324 5.489742 BFGS: 311 16:08:36 -515.892866 5.494618 BFGS: 312 16:08:36 -516.347552 5.499486 BFGS: 313 16:08:37 -516.803444 5.504471 BFGS: 314 16:08:38 -517.260412 5.509493 BFGS: 315 16:08:39 -517.718474 5.514624 BFGS: 316 16:08:40 -518.177542 5.519820 BFGS: 317 16:08:40 -518.638123 5.533668 BFGS: 318 16:08:41 -519.099942 5.538879 BFGS: 319 16:08:42 -519.561766 5.544844 BFGS: 320 16:08:42 -520.025050 5.550915 BFGS: 321 16:08:43 -520.488870 5.557093 BFGS: 322 16:08:43 -520.953631 5.563389 BFGS: 323 16:08:43 -521.419006 5.613015 BFGS: 324 16:08:44 -521.886482 5.707053 BFGS: 325 16:08:44 -522.355242 5.802861 BFGS: 326 16:08:45 -522.830078 5.898316 BFGS: 327 16:08:45 -523.301952 5.999931 BFGS: 328 16:08:46 -523.780469 6.091563 BFGS: 329 16:08:47 -524.258338 6.196516 BFGS: 330 16:08:47 -524.745159 6.291538 BFGS: 331 16:08:47 -525.227857 6.399589 BFGS: 332 16:08:48 -525.727640 6.490741 BFGS: 333 16:08:49 -526.197919 6.637450 BFGS: 334 16:08:50 -526.677183 6.774509 BFGS: 335 16:08:51 -527.169795 6.901247 BFGS: 336 16:08:51 -527.673125 7.022152 BFGS: 337 16:08:52 -528.187709 7.140690 BFGS: 338 16:08:53 -528.712062 7.257898 BFGS: 339 16:08:54 -529.244014 7.374439 BFGS: 340 16:08:55 -529.783722 7.491149 BFGS: 341 16:08:55 -530.331807 7.608714 BFGS: 342 16:08:56 -530.888606 7.727293 BFGS: 343 16:08:57 -531.454753 7.847165 BFGS: 344 16:08:58 -532.032052 7.976284 BFGS: 345 16:08:58 -532.626231 8.099191 BFGS: 346 16:08:59 -533.232080 8.224850 BFGS: 347 16:09:00 -533.849139 8.350474 BFGS: 348 16:09:00 -534.477431 8.477336 BFGS: 349 16:09:01 -535.117794 8.605252 BFGS: 350 16:09:01 -535.771786 8.733905 BFGS: 351 16:09:02 -536.439142 8.864209 BFGS: 352 16:09:02 -537.120319 8.995595 BFGS: 353 16:09:03 -537.815960 9.127980 BFGS: 354 16:09:03 -538.526553 9.261072 BFGS: 355 16:09:04 -539.252642 9.394598 BFGS: 356 16:09:04 -539.994636 9.528107 BFGS: 357 16:09:05 -540.752947 9.661113 BFGS: 358 16:09:05 -541.527831 9.792929 BFGS: 359 16:09:06 -542.319722 9.922771 BFGS: 360 16:09:07 -543.129078 10.050109 BFGS: 361 16:09:08 -543.954887 10.173053 BFGS: 362 16:09:08 -544.796827 10.290212 BFGS: 363 16:09:09 -545.654094 10.399882 BFGS: 364 16:09:10 -546.525933 10.500234 BFGS: 365 16:09:11 -547.411938 10.692687 BFGS: 366 16:09:12 -548.310483 10.868326 BFGS: 367 16:09:12 -549.218094 11.044922 BFGS: 368 16:09:13 -550.130105 11.202723 BFGS: 369 16:09:14 -551.044621 11.352432 BFGS: 370 16:09:14 -551.956061 11.470338 BFGS: 371 16:09:15 -552.857433 11.585182 BFGS: 372 16:09:15 -553.750266 11.664838 BFGS: 373 16:09:16 -554.635086 11.758190 BFGS: 374 16:09:16 -555.511521 11.823339 BFGS: 375 16:09:16 -556.380520 11.902545 BFGS: 376 16:09:17 -557.241840 11.953967 BFGS: 377 16:09:17 -558.096941 12.017693 BFGS: 378 16:09:18 -558.946271 12.149784 BFGS: 379 16:09:18 -559.791666 12.282820 BFGS: 380 16:09:19 -560.634522 12.423202 BFGS: 381 16:09:19 -561.475366 12.551483 BFGS: 382 16:09:20 -562.316327 12.682564 BFGS: 383 16:09:20 -563.160452 12.808752 BFGS: 384 16:09:21 -564.007772 12.941069 BFGS: 385 16:09:21 -564.861809 13.064780 BFGS: 386 16:09:22 -565.722281 13.193780 BFGS: 387 16:09:22 -566.593418 13.314614 BFGS: 388 16:09:23 -567.475579 13.439524 BFGS: 389 16:09:23 -568.372012 13.558028 BFGS: 390 16:09:24 -569.284003 13.679029 BFGS: 391 16:09:24 -570.214201 13.794741 BFGS: 392 16:09:25 -571.164141 13.911786 BFGS: 393 16:09:25 -572.131770 14.023893 BFGS: 394 16:09:26 -573.059423 14.129023 BFGS: 395 16:09:26 -573.954498 14.222465 BFGS: 396 16:09:27 -574.819324 14.310817 BFGS: 397 16:09:27 -575.658439 14.393485 BFGS: 398 16:09:28 -576.476655 14.469306 BFGS: 399 16:09:28 -577.276047 14.540420 BFGS: 400 16:09:29 -578.059791 14.606082 BFGS: 401 16:09:29 -578.829891 14.677844 BFGS: 402 16:09:30 -579.589049 14.732120 BFGS: 403 16:09:31 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16:11:50 -1092.743505 28.346709 BFGS: 695 16:11:50 -1094.255383 27.862554 BFGS: 696 16:11:51 -1095.751309 27.371764 BFGS: 697 16:11:51 -1097.227429 26.848090 BFGS: 698 16:11:51 -1098.689459 26.308158 BFGS: 699 16:11:52 -1100.129347 25.762704 BFGS: 700 16:11:52 -1101.554969 25.181136 BFGS: 701 16:11:52 -1102.957623 24.571500 BFGS: 702 16:11:53 -1104.348002 23.949525 BFGS: 703 16:11:53 -1105.710709 23.310194 BFGS: 704 16:11:54 -1107.062391 22.642780 BFGS: 705 16:11:54 -1108.382975 21.956968 BFGS: 706 16:11:55 -1109.693888 21.242630 BFGS: 707 16:11:56 -1110.967322 20.482654 BFGS: 708 16:11:56 -1112.237318 19.722372 BFGS: 709 16:11:57 -1113.459448 18.902858 BFGS: 710 16:11:57 -1114.684067 18.127807 BFGS: 711 16:11:57 -1115.851500 17.243401 BFGS: 712 16:11:58 -1117.026051 16.406977 BFGS: 713 16:11:58 -1118.143396 15.468544 BFGS: 714 16:11:59 -1119.256652 14.537477 BFGS: 715 16:11:59 -1120.320845 13.554742 BFGS: 716 16:11:59 -1121.369193 12.563396 BFGS: 717 16:12:00 -1122.374353 11.776215 BFGS: 718 16:12:00 -1123.357138 11.678873 BFGS: 719 16:12:01 -1124.297153 11.581947 BFGS: 720 16:12:01 -1125.209948 11.463728 BFGS: 721 16:12:02 -1126.075959 11.339791 BFGS: 722 16:12:02 -1126.911734 11.201974 BFGS: 723 16:12:02 -1127.698138 11.059644 BFGS: 724 16:12:03 -1128.453263 10.897144 BFGS: 725 16:12:03 -1129.158100 10.732458 BFGS: 726 16:12:04 -1129.826718 10.545214 BFGS: 727 16:12:04 -1130.443653 10.344061 BFGS: 728 16:12:05 -1131.023112 10.118016 BFGS: 729 16:12:05 -1131.550813 9.872607 BFGS: 730 16:12:05 -1132.043306 9.591916 BFGS: 731 16:12:06 -1132.483737 9.279229 BFGS: 732 16:12:06 -1132.866615 8.948715 BFGS: 733 16:12:07 -1133.207107 8.679581 BFGS: 734 16:12:07 -1133.528374 9.349856 BFGS: 735 16:12:08 -1133.841385 9.934466 BFGS: 736 16:12:08 -1134.167612 9.968975 BFGS: 737 16:12:08 -1134.512748 9.777550 BFGS: 738 16:12:09 -1134.886692 8.935094 BFGS: 739 16:12:09 -1135.282495 7.753828 BFGS: 740 16:12:10 -1135.698964 7.196338 BFGS: 741 16:12:10 -1136.104330 6.839238 BFGS: 742 16:12:11 -1136.334220 6.469014 BFGS: 743 16:12:11 -1136.507104 5.761839 BFGS: 744 16:12:11 -1136.646286 5.134677 BFGS: 745 16:12:12 -1136.774636 4.697691 BFGS: 746 16:12:12 -1136.884814 4.683452 BFGS: 747 16:12:13 -1137.035682 4.560626 BFGS: 748 16:12:13 -1137.154824 4.382288 BFGS: 749 16:12:14 -1137.250405 4.307969 BFGS: 750 16:12:14 -1137.330668 4.283609 BFGS: 751 16:12:15 -1137.396792 4.293939 BFGS: 752 16:12:15 -1137.450173 4.408178 BFGS: 753 16:12:15 -1137.491776 4.544917 BFGS: 754 16:12:16 -1137.524043 4.660585 BFGS: 755 16:12:16 -1137.548520 4.747200 BFGS: 756 16:12:17 -1137.566845 4.782973 BFGS: 757 16:12:17 -1137.577539 4.764604 BFGS: 758 16:12:18 -1137.588246 4.663164 BFGS: 759 16:12:18 -1137.595194 4.599300 BFGS: 760 16:12:19 -1137.599550 4.517996 BFGS: 761 16:12:19 -1137.601588 4.442237 BFGS: 762 16:12:20 -1137.602581 4.373027 BFGS: 763 16:12:20 -1137.603076 4.358574 BFGS: 764 16:12:20 -1137.603399 4.351449 BFGS: 765 16:12:21 -1137.603565 4.364405 BFGS: 766 16:12:21 -1137.603712 4.377937 BFGS: 767 16:12:22 -1137.603759 4.384232 BFGS: 768 16:12:22 -1137.603793 4.384199 BFGS: 769 16:12:23 -1137.603795 4.391838 BFGS: 770 16:12:23 -1137.603795 4.389928 BFGS: 771 16:12:24 -1137.603796 4.389155 BFGS: 772 16:12:24 -1137.603796 4.388220 BFGS: 773 16:12:24 -1137.603797 4.387367 BFGS: 774 16:12:25 -1137.603800 4.386155 BFGS: 775 16:12:25 -1137.603807 4.384534 BFGS: 776 16:12:25 -1137.603824 4.382131 BFGS: 777 16:12:25 -1137.603870 4.378541 BFGS: 778 16:12:25 -1137.603990 4.378864 BFGS: 779 16:12:25 -1137.604301 4.358253 BFGS: 780 16:12:26 -1137.604933 4.351629 BFGS: 781 16:12:26 -1137.607589 4.454559 BFGS: 782 16:12:26 -1137.613430 4.592743 BFGS: 783 16:12:27 -1137.629706 4.827841 BFGS: 784 16:12:27 -1137.670764 5.179163 BFGS: 785 16:12:28 -1137.776481 5.688927 BFGS: 786 16:12:28 -1138.032107 6.301188 BFGS: 787 16:12:29 -1138.571991 6.668364 BFGS: 788 16:12:29 -1139.120256 6.286612 BFGS: 789 16:12:30 -1139.561695 5.594789 BFGS: 790 16:12:30 -1139.949436 4.721104 BFGS: 791 16:12:31 -1140.279179 3.729157 BFGS: 792 16:12:32 -1140.533352 2.764944 BFGS: 793 16:12:32 -1140.705254 1.732812 BFGS: 794 16:12:33 -1140.793564 0.743571 BFGS: 795 16:12:33 -1140.812176 0.064026 BFGS: 796 16:12:34 -1140.812225 0.042751 BFGS: 797 16:12:34 -1140.812233 0.035233 BFGS: 798 16:12:35 -1140.812233 0.035294 BFGS: 799 16:12:36 -1140.812234 0.035501 BFGS: 800 16:12:36 -1140.812234 0.035566 BFGS: 801 16:12:37 -1140.812234 0.035817 BFGS: 802 16:12:37 -1140.812235 0.036582 BFGS: 803 16:12:38 -1140.812236 0.039003 BFGS: 804 16:12:39 -1140.812240 0.042431 BFGS: 805 16:12:39 -1140.812249 0.048482 BFGS: 806 16:12:40 -1140.812272 0.058084 BFGS: 807 16:12:41 -1140.812332 0.073237 BFGS: 808 16:12:42 -1140.812479 0.094677 BFGS: 809 16:12:42 -1140.812805 0.118204 BFGS: 810 16:12:43 -1140.813378 0.125458 BFGS: 811 16:12:43 -1140.814017 0.090547 BFGS: 812 16:12:44 -1140.814350 0.032082 BFGS: 813 16:12:45 -1140.814408 0.003576 BFGS: 814 16:12:45 -1140.814411 0.000977 BFGS: 815 16:12:46 -1140.814411 0.000285 BFGS: 816 16:12:46 -1140.814411 0.000103 BFGS: 817 16:12:47 -1140.814411 0.000014 BFGS: 818 16:12:47 -1140.814411 0.000001 BFGS: 819 16:12:47 -1140.814411 0.000000 BFGS: 820 16:12:48 -1140.814411 0.000000 BFGS: 821 16:12:48 -1140.814411 0.000000 BFGS: 822 16:12:49 -1140.814411 0.000000 Minimization converged after 822 steps. Maximum force component: 6.658412424326017e-09 eV/Angstrom Maximum stress component: 3.8190909977308166e-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 = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 2.69200587e-32] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 2.76843814e-31] [3.93181219e-01 1.84141305e-35 8.18444554e-34] [6.06818781e-01 6.03773858e-35 5.00000000e-01] [8.93181219e-01 5.00000000e-01 7.87090905e-34] [1.06818781e-01 5.00000000e-01 5.00000000e-01] [6.06818781e-01 0.00000000e+00 0.00000000e+00] [3.93181219e-01 0.00000000e+00 5.00000000e-01] [1.06818781e-01 5.00000000e-01 0.00000000e+00] [8.93181219e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 8.15594075e-01 5.00320742e-01] [1.00000000e+00 1.84405925e-01 3.20742300e-04] [1.00000000e+00 8.15594075e-01 9.99679258e-01] [1.00000000e+00 1.84405925e-01 4.99679258e-01] [5.00000000e-01 3.15594075e-01 5.00320742e-01] [5.00000000e-01 6.84405925e-01 3.20742300e-04] [5.00000000e-01 3.15594075e-01 9.99679258e-01] [5.00000000e-01 6.84405925e-01 4.99679258e-01] [1.09390990e-01 3.60368078e-01 2.50000000e-01] [8.90609010e-01 6.39631922e-01 7.50000000e-01] [8.90609010e-01 3.60368078e-01 2.50000000e-01] [1.09390990e-01 6.39631922e-01 7.50000000e-01] [6.09390990e-01 8.60368078e-01 2.50000000e-01] [3.90609010e-01 1.39631922e-01 7.50000000e-01] [3.90609010e-01 8.60368078e-01 2.50000000e-01] [6.09390990e-01 1.39631922e-01 7.50000000e-01] [8.26568249e-01 1.26300173e-04 6.38845674e-01] [1.73431751e-01 9.99873700e-01 1.38845674e-01] [1.73431751e-01 1.26300173e-04 8.61154326e-01] [8.26568249e-01 9.99873700e-01 3.61154326e-01] [3.26568249e-01 5.00126300e-01 6.38845674e-01] [6.73431751e-01 4.99873700e-01 1.38845674e-01] [6.73431751e-01 5.00126300e-01 8.61154326e-01] [3.26568249e-01 4.99873700e-01 3.61154326e-01] [1.73431751e-01 9.99873700e-01 3.61154326e-01] [8.26568249e-01 1.26300173e-04 8.61154326e-01] [8.26568249e-01 9.99873700e-01 1.38845674e-01] [1.73431751e-01 1.26300173e-04 6.38845674e-01] [6.73431751e-01 4.99873700e-01 3.61154326e-01] [3.26568249e-01 5.00126300e-01 8.61154326e-01] [3.26568249e-01 4.99873700e-01 1.38845674e-01] [6.73431751e-01 5.00126300e-01 6.38845674e-01]] cellpar = Cell([[5.8255852622803515, -5.115377733969294e-36, 0.0], [-6.363638449683222e-36, 3.752863098043163, 0.0], [0.0, 0.0, 9.42543472598263]]) forces = [[-7.35292234e-29 -1.89471167e-28 0.00000000e+00] [ 4.77939952e-28 -2.84206750e-28 0.00000000e+00] [ 3.67646117e-29 2.36838958e-29 -1.48707139e-29] [-3.67646117e-28 -4.73677917e-28 0.00000000e+00] [-2.20587670e-28 -3.78942334e-28 0.00000000e+00] [-1.47058447e-28 -9.47355834e-29 0.00000000e+00] [ 5.14704564e-28 -2.84206750e-28 2.23060709e-29] [ 2.57352282e-28 9.47355834e-29 0.00000000e+00] [ 4.35761131e-09 -3.82636711e-45 0.00000000e+00] [-4.35761131e-09 3.82636711e-45 9.29419621e-31] [ 4.35761131e-09 -3.82636711e-45 0.00000000e+00] [-4.35761131e-09 3.82636711e-45 1.85883924e-30] [-4.35761131e-09 3.82636711e-45 0.00000000e+00] [ 4.35761131e-09 -3.82636711e-45 -9.29419621e-31] [-4.35761131e-09 3.82636711e-45 -3.71767849e-30] [ 4.35761131e-09 -3.82636711e-45 1.85883924e-30] [ 2.29778823e-30 -7.50512634e-10 6.65841242e-09] [-4.59557646e-30 7.50512634e-10 6.65841242e-09] [ 1.27262597e-45 -7.50512634e-10 -6.65841242e-09] [ 2.29778823e-30 7.50512634e-10 -6.65841242e-09] [ 1.27262597e-45 -7.50512634e-10 6.65841242e-09] [-4.59557646e-30 7.50512634e-10 6.65841242e-09] [ 1.27262597e-45 -7.50512634e-10 -6.65841242e-09] [ 4.59557646e-30 7.50512634e-10 -6.65841242e-09] [-1.67586188e-09 2.57916201e-10 0.00000000e+00] [ 1.67586188e-09 -2.57916201e-10 0.00000000e+00] [ 1.67586188e-09 2.57916201e-10 0.00000000e+00] [-1.67586188e-09 -2.57916201e-10 7.43535697e-30] [-1.67586188e-09 2.57916201e-10 0.00000000e+00] [ 1.67586188e-09 -2.57916201e-10 0.00000000e+00] [ 1.67586188e-09 2.57916201e-10 0.00000000e+00] [-1.67586188e-09 -2.57916201e-10 7.43535697e-30] [ 3.15934978e-09 -7.78813781e-10 1.85756626e-09] [-3.15934978e-09 7.78813781e-10 1.85756626e-09] [-3.15934978e-09 -7.78813781e-10 -1.85756626e-09] [ 3.15934978e-09 7.78813781e-10 -1.85756626e-09] [ 3.15934978e-09 -7.78813781e-10 1.85756626e-09] [-3.15934978e-09 7.78813781e-10 1.85756626e-09] [-3.15934978e-09 -7.78813781e-10 -1.85756626e-09] [ 3.15934978e-09 7.78813781e-10 -1.85756626e-09] [-3.15934978e-09 7.78813781e-10 -1.85756626e-09] [ 3.15934978e-09 -7.78813781e-10 -1.85756626e-09] [ 3.15934978e-09 7.78813781e-10 1.85756626e-09] [-3.15934978e-09 -7.78813781e-10 1.85756626e-09] [-3.15934978e-09 7.78813781e-10 -1.85756626e-09] [ 3.15934978e-09 -7.78813781e-10 -1.85756626e-09] [ 3.15934978e-09 7.78813781e-10 1.85756626e-09] [-3.15934978e-09 -7.78813781e-10 1.85756626e-09]] stress = [ 1.00760998e-10 -1.81477431e-10 -3.81909100e-10 0.00000000e+00 0.00000000e+00 -9.02065675e-33] energy per atom = -23.766966887664083 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0