element(s): ['Ag', 'O'] AFLOW prototype label: A2B3_oF40_43_b_ab Parameter names: ['a', 'b/a', 'c/a', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.0502', '0.81831696', '0.28929825', '0.16699182', '0.54684454', '0.13337985', '0.99871122', '0.91732275', '0.23370296', '0.38239287'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'O', 'O'] representative atom coordinates = [[0.61662015 0.79684454 0.49871122] [0. 0. 0.91699182] [0.51629704 0.16732275 0.88239287]] spacegroup = 43 cell = [[10.6792, 0, 0], [0, 13.0502, 0], [0, 0, 3.7754]] ========================================= Step Time Energy fmax BFGS: 0 11:19:55 -347.376353 14.6071 BFGS: 1 11:19:56 -355.189833 6.3642 BFGS: 2 11:19:56 -361.332194 7.0380 BFGS: 3 11:19:57 -365.433999 7.8562 BFGS: 4 11:19:57 -368.796227 8.4469 BFGS: 5 11:19:58 -371.812356 8.9661 BFGS: 6 11:19:58 -374.608224 9.4072 BFGS: 7 11:19:58 -377.284640 9.8224 BFGS: 8 11:19:58 -379.872827 10.2051 BFGS: 9 11:19:58 -382.388422 10.5602 BFGS: 10 11:19:58 -384.838084 10.8950 BFGS: 11 11:19:59 -387.221370 11.2070 BFGS: 12 11:19:59 -389.532437 11.4867 BFGS: 13 11:19:59 -391.769864 11.7394 BFGS: 14 11:20:00 -393.930477 11.9654 BFGS: 15 11:20:01 -396.014500 12.1666 BFGS: 16 11:20:01 -398.024230 12.3410 BFGS: 17 11:20:02 -399.962850 12.4929 BFGS: 18 11:20:03 -401.838797 12.6257 BFGS: 19 11:20:03 -403.659883 12.7440 BFGS: 20 11:20:04 -405.435797 12.8491 BFGS: 21 11:20:04 -407.176515 12.9427 BFGS: 22 11:20:05 -408.890247 13.0282 BFGS: 23 11:20:05 -410.584576 13.1070 BFGS: 24 11:20:06 -412.265756 13.1800 BFGS: 25 11:20:06 -413.938680 13.2477 BFGS: 26 11:20:06 -415.606946 13.3100 BFGS: 27 11:20:07 -417.273002 13.3665 BFGS: 28 11:20:07 -418.938472 13.4219 BFGS: 29 11:20:07 -420.603323 13.4650 BFGS: 30 11:20:07 -422.269054 13.5008 BFGS: 31 11:20:08 -423.935967 13.5312 BFGS: 32 11:20:08 -425.604018 13.5509 BFGS: 33 11:20:09 -427.273893 13.5619 BFGS: 34 11:20:09 -428.946839 13.5785 BFGS: 35 11:20:09 -430.619655 13.5703 BFGS: 36 11:20:09 -432.293491 13.5513 BFGS: 37 11:20:10 -433.970123 13.5206 BFGS: 38 11:20:10 -435.648126 13.4905 BFGS: 39 11:20:10 -437.327821 13.5903 BFGS: 40 11:20:10 -439.009624 13.6908 BFGS: 41 11:20:11 -440.692942 13.7920 BFGS: 42 11:20:11 -442.360321 13.8941 BFGS: 43 11:20:12 -444.007225 13.9980 BFGS: 44 11:20:12 -445.629258 14.0991 BFGS: 45 11:20:13 -447.227245 14.1990 BFGS: 46 11:20:13 -448.801824 14.2988 BFGS: 47 11:20:14 -450.354751 14.3991 BFGS: 48 11:20:14 -451.889455 14.4998 BFGS: 49 11:20:14 -453.408894 14.6013 BFGS: 50 11:20:15 -454.918193 14.7057 BFGS: 51 11:20:15 -456.423841 14.8167 BFGS: 52 11:20:16 -457.928133 14.9273 BFGS: 53 11:20:16 -459.432011 15.0309 BFGS: 54 11:20:16 -460.937567 15.1343 BFGS: 55 11:20:17 -462.452232 15.2377 BFGS: 56 11:20:17 -463.986272 15.3427 BFGS: 57 11:20:18 -465.556187 15.4509 BFGS: 58 11:20:18 -467.187183 15.5700 BFGS: 59 11:20:19 -468.913638 15.6916 BFGS: 60 11:20:19 -470.726160 15.8206 BFGS: 61 11:20:19 -472.601526 15.9554 BFGS: 62 11:20:20 -474.584839 16.0975 BFGS: 63 11:20:20 -476.734272 16.2511 BFGS: 64 11:20:20 -479.107043 16.4195 BFGS: 65 11:20:21 -481.757594 16.6093 BFGS: 66 11:20:21 -484.734111 16.8110 BFGS: 67 11:20:21 -488.072983 17.0356 BFGS: 68 11:20:22 -491.807886 17.2806 BFGS: 69 11:20:22 -495.967508 17.5543 BFGS: 70 11:20:22 -500.458823 17.8420 BFGS: 71 11:20:22 -505.280078 18.1335 BFGS: 72 11:20:22 -510.449565 18.4296 BFGS: 73 11:20:22 -515.974165 18.7190 BFGS: 74 11:20:22 -521.848389 18.9846 BFGS: 75 11:20:22 -528.041937 19.1840 BFGS: 76 11:20:22 -534.502321 19.3284 BFGS: 77 11:20:22 -541.071674 19.3180 BFGS: 78 11:20:22 -547.553705 19.0984 BFGS: 79 11:20:22 -553.696519 18.6168 BFGS: 80 11:20:22 -559.242722 17.8395 BFGS: 81 11:20:23 -563.992490 16.7805 BFGS: 82 11:20:23 -567.937770 15.5689 BFGS: 83 11:20:23 -571.266062 14.4848 BFGS: 84 11:20:24 -574.254673 14.6481 BFGS: 85 11:20:24 -577.097771 14.7896 BFGS: 86 11:20:24 -579.831920 14.9143 BFGS: 87 11:20:25 -582.403820 14.9825 BFGS: 88 11:20:25 -584.732422 14.9981 BFGS: 89 11:20:25 -586.805555 14.9688 BFGS: 90 11:20:25 -588.656110 14.8953 BFGS: 91 11:20:26 -590.329901 14.7990 BFGS: 92 11:20:26 -591.879679 14.6755 BFGS: 93 11:20:26 -593.343955 14.5336 BFGS: 94 11:20:27 -594.755967 14.3874 BFGS: 95 11:20:27 -596.135146 14.2265 BFGS: 96 11:20:27 -597.503469 14.0592 BFGS: 97 11:20:28 -598.874233 13.8877 BFGS: 98 11:20:28 -600.257493 13.7133 BFGS: 99 11:20:28 -601.661393 13.5411 BFGS: 100 11:20:29 -603.087547 13.3594 BFGS: 101 11:20:29 -604.542785 13.1749 BFGS: 102 11:20:29 -606.029875 12.9875 BFGS: 103 11:20:29 -607.551251 12.7968 BFGS: 104 11:20:30 -609.108899 12.6024 BFGS: 105 11:20:30 -610.704491 12.4080 BFGS: 106 11:20:31 -612.339712 12.2062 BFGS: 107 11:20:31 -614.014845 11.9993 BFGS: 108 11:20:31 -615.732590 11.7847 BFGS: 109 11:20:31 -617.465940 11.5655 BFGS: 110 11:20:31 -619.199561 11.3440 BFGS: 111 11:20:31 -620.931554 11.1197 BFGS: 112 11:20:32 -622.660706 10.8967 BFGS: 113 11:20:32 -624.384765 10.6937 BFGS: 114 11:20:32 -626.101138 10.6740 BFGS: 115 11:20:33 -627.806526 10.6511 BFGS: 116 11:20:33 -629.500089 10.6195 BFGS: 117 11:20:33 -631.179708 10.5827 BFGS: 118 11:20:33 -632.843458 10.5394 BFGS: 119 11:20:33 -634.489968 10.4890 BFGS: 120 11:20:33 -636.118456 10.4308 BFGS: 121 11:20:33 -637.729208 10.3654 BFGS: 122 11:20:33 -639.320428 10.2889 BFGS: 123 11:20:33 -640.893838 10.2068 BFGS: 124 11:20:33 -642.449267 10.1093 BFGS: 125 11:20:33 -643.987698 10.0006 BFGS: 126 11:20:33 -645.509918 9.8794 BFGS: 127 11:20:33 -647.018791 9.7445 BFGS: 128 11:20:33 -648.510850 9.5953 BFGS: 129 11:20:33 -649.988027 9.4333 BFGS: 130 11:20:33 -651.440975 9.2526 BFGS: 131 11:20:33 -652.856016 9.0610 BFGS: 132 11:20:33 -654.233956 8.8543 BFGS: 133 11:20:34 -655.576053 8.6281 BFGS: 134 11:20:34 -656.882832 8.3897 BFGS: 135 11:20:34 -658.153636 8.1285 BFGS: 136 11:20:34 -659.387420 7.8489 BFGS: 137 11:20:34 -660.582860 7.5502 BFGS: 138 11:20:34 -661.739209 7.2308 BFGS: 139 11:20:34 -662.852513 6.8900 BFGS: 140 11:20:34 -663.920879 6.5322 BFGS: 141 11:20:34 -664.941097 6.1541 BFGS: 142 11:20:34 -665.909538 5.7465 BFGS: 143 11:20:34 -666.826480 5.3165 BFGS: 144 11:20:34 -667.686873 4.8544 BFGS: 145 11:20:34 -668.488909 4.3671 BFGS: 146 11:20:34 -669.228807 3.8445 BFGS: 147 11:20:34 -669.905019 3.2967 BFGS: 148 11:20:34 -670.513334 2.7036 BFGS: 149 11:20:34 -671.053481 2.0730 BFGS: 150 11:20:34 -671.521901 1.7580 BFGS: 151 11:20:35 -671.917644 1.7398 BFGS: 152 11:20:35 -672.239458 1.7538 BFGS: 153 11:20:35 -672.464125 1.8016 BFGS: 154 11:20:35 -672.637074 1.8837 BFGS: 155 11:20:35 -672.799405 2.2944 BFGS: 156 11:20:35 -672.974674 2.8804 BFGS: 157 11:20:35 -673.168956 3.4372 BFGS: 158 11:20:35 -673.372987 4.0026 BFGS: 159 11:20:35 -673.578094 4.5223 BFGS: 160 11:20:35 -673.804306 5.0437 BFGS: 161 11:20:35 -674.052557 5.5458 BFGS: 162 11:20:35 -674.318490 6.0667 BFGS: 163 11:20:35 -674.572716 6.6639 BFGS: 164 11:20:35 -674.896189 7.1609 BFGS: 165 11:20:35 -675.223868 7.7004 BFGS: 166 11:20:36 -675.567158 8.2450 BFGS: 167 11:20:36 -675.923089 8.8143 BFGS: 168 11:20:36 -676.291414 9.4004 BFGS: 169 11:20:36 -676.669959 10.0138 BFGS: 170 11:20:36 -677.056848 10.6483 BFGS: 171 11:20:36 -677.448959 11.3151 BFGS: 172 11:20:36 -677.841177 12.0105 BFGS: 173 11:20:36 -678.228106 12.7414 BFGS: 174 11:20:36 -678.681055 13.2340 BFGS: 175 11:20:36 -679.130712 13.7738 BFGS: 176 11:20:36 -679.587188 14.2997 BFGS: 177 11:20:36 -680.059923 14.7662 BFGS: 178 11:20:36 -680.543387 15.1865 BFGS: 179 11:20:36 -681.048327 15.4908 BFGS: 180 11:20:36 -681.570170 15.7034 BFGS: 181 11:20:36 -682.109290 15.7971 BFGS: 182 11:20:36 -682.662336 15.7811 BFGS: 183 11:20:37 -683.226880 15.6562 BFGS: 184 11:20:37 -683.800015 15.4457 BFGS: 185 11:20:37 -684.381521 15.1313 BFGS: 186 11:20:37 -684.965482 14.7616 BFGS: 187 11:20:37 -685.509949 14.3529 BFGS: 188 11:20:37 -686.013023 13.9505 BFGS: 189 11:20:37 -686.489981 13.5297 BFGS: 190 11:20:37 -686.948150 13.1303 BFGS: 191 11:20:37 -687.396362 12.7122 BFGS: 192 11:20:37 -687.837564 12.3297 BFGS: 193 11:20:37 -688.277683 11.9099 BFGS: 194 11:20:37 -688.719780 11.5422 BFGS: 195 11:20:37 -689.171566 11.0952 BFGS: 196 11:20:37 -689.630359 10.7694 BFGS: 197 11:20:37 -690.107377 10.3158 BFGS: 198 11:20:37 -690.593568 10.1380 BFGS: 199 11:20:37 -691.104908 9.9611 BFGS: 200 11:20:37 -691.641851 9.7503 BFGS: 201 11:20:37 -692.216895 9.5473 BFGS: 202 11:20:37 -692.845699 9.2944 BFGS: 203 11:20:38 -693.436784 9.0807 BFGS: 204 11:20:38 -694.051671 8.8291 BFGS: 205 11:20:38 -694.614606 8.6236 BFGS: 206 11:20:38 -695.195456 8.3842 BFGS: 207 11:20:38 -695.738850 8.1904 BFGS: 208 11:20:38 -696.301461 7.9595 BFGS: 209 11:20:38 -696.830590 7.7817 BFGS: 210 11:20:38 -697.387145 7.5500 BFGS: 211 11:20:38 -697.903029 7.3978 BFGS: 212 11:20:38 -698.458432 7.1598 BFGS: 213 11:20:38 -698.963178 7.0358 BFGS: 214 11:20:38 -699.518436 6.7942 BFGS: 215 11:20:38 -700.022486 6.6791 BFGS: 216 11:20:38 -700.566766 6.5919 BFGS: 217 11:20:38 -701.077693 6.5006 BFGS: 218 11:20:38 -701.612294 6.4163 BFGS: 219 11:20:38 -702.125508 6.3238 BFGS: 220 11:20:38 -702.655048 6.2348 BFGS: 221 11:20:39 -703.174098 6.1399 BFGS: 222 11:20:39 -703.702969 6.0483 BFGS: 223 11:20:39 -704.224779 5.9539 BFGS: 224 11:20:39 -704.753713 5.8626 BFGS: 225 11:20:39 -705.277257 5.7695 BFGS: 226 11:20:39 -705.806767 5.6809 BFGS: 227 11:20:39 -706.331286 5.5910 BFGS: 228 11:20:39 -706.862517 5.5192 BFGS: 229 11:20:39 -707.388378 5.6096 BFGS: 230 11:20:39 -707.920595 5.6985 BFGS: 231 11:20:39 -708.445124 5.7865 BFGS: 232 11:20:39 -708.958793 5.8654 BFGS: 233 11:20:39 -709.466569 5.9388 BFGS: 234 11:20:39 -709.965354 6.0091 BFGS: 235 11:20:39 -710.459993 6.0749 BFGS: 236 11:20:39 -710.946430 6.1381 BFGS: 237 11:20:39 -711.430151 6.1964 BFGS: 238 11:20:39 -711.905854 6.2535 BFGS: 239 11:20:39 -712.379759 6.3061 BFGS: 240 11:20:40 -712.847830 6.3580 BFGS: 241 11:20:40 -713.313485 6.4063 BFGS: 242 11:20:40 -713.774597 6.4512 BFGS: 243 11:20:40 -714.230004 6.5007 BFGS: 244 11:20:40 -714.682980 6.5503 BFGS: 245 11:20:40 -715.134401 6.5903 BFGS: 246 11:20:40 -715.583242 6.6280 BFGS: 247 11:20:40 -716.030486 6.6637 BFGS: 248 11:20:40 -716.475067 6.7022 BFGS: 249 11:20:40 -716.917713 6.7376 BFGS: 250 11:20:40 -717.357728 6.7678 BFGS: 251 11:20:41 -717.796429 6.7969 BFGS: 252 11:20:41 -718.232841 6.8295 BFGS: 253 11:20:41 -718.667059 6.8542 BFGS: 254 11:20:41 -719.099533 6.8781 BFGS: 255 11:20:42 -719.530399 6.9058 BFGS: 256 11:20:42 -719.959414 6.9262 BFGS: 257 11:20:42 -720.386938 6.9453 BFGS: 258 11:20:43 -720.812523 6.9632 BFGS: 259 11:20:43 -721.236693 6.9795 BFGS: 260 11:20:43 -721.658903 6.9946 BFGS: 261 11:20:44 -722.079852 7.0074 BFGS: 262 11:20:44 -722.499190 7.0294 BFGS: 263 11:20:44 -722.914450 7.0380 BFGS: 264 11:20:44 -723.329180 7.0484 BFGS: 265 11:20:44 -723.743840 7.0615 BFGS: 266 11:20:45 -724.156133 7.0679 BFGS: 267 11:20:45 -724.568485 7.0784 BFGS: 268 11:20:45 -724.978119 7.0822 BFGS: 269 11:20:45 -725.387994 7.0927 BFGS: 270 11:20:45 -725.794791 7.0980 BFGS: 271 11:20:46 -726.202094 7.1019 BFGS: 272 11:20:46 -726.606410 7.1008 BFGS: 273 11:20:46 -727.010782 7.0974 BFGS: 274 11:20:46 -727.412859 7.0936 BFGS: 275 11:20:47 -727.814084 7.0876 BFGS: 276 11:20:47 -728.213324 7.0806 BFGS: 277 11:20:47 -728.611474 7.0797 BFGS: 278 11:20:47 -729.007725 7.0692 BFGS: 279 11:20:48 -729.402676 7.0575 BFGS: 280 11:20:48 -729.795834 7.0444 BFGS: 281 11:20:48 -730.187393 7.0295 BFGS: 282 11:20:49 -730.577120 7.0131 BFGS: 283 11:20:49 -730.965202 6.9947 BFGS: 284 11:20:49 -731.350640 6.9749 BFGS: 285 11:20:50 -731.735401 6.9692 BFGS: 286 11:20:50 -732.117381 6.9486 BFGS: 287 11:20:50 -732.498151 6.9230 BFGS: 288 11:20:50 -732.876659 6.8967 BFGS: 289 11:20:51 -733.253497 6.8678 BFGS: 290 11:20:51 -733.628366 6.8420 BFGS: 291 11:20:51 -734.001048 6.8151 BFGS: 292 11:20:51 -734.371173 6.7778 BFGS: 293 11:20:52 -734.739691 6.7386 BFGS: 294 11:20:52 -735.105038 6.7001 BFGS: 295 11:20:52 -735.468655 6.6585 BFGS: 296 11:20:52 -735.829416 6.6146 BFGS: 297 11:20:53 -736.188005 6.5676 BFGS: 298 11:20:53 -736.543536 6.5185 BFGS: 299 11:20:53 -736.896641 6.4685 BFGS: 300 11:20:54 -737.246268 6.4135 BFGS: 301 11:20:54 -737.593256 6.3553 BFGS: 302 11:20:54 -737.936725 6.2946 BFGS: 303 11:20:55 -738.277231 6.2382 BFGS: 304 11:20:55 -738.613526 6.1703 BFGS: 305 11:20:55 -738.947105 6.1033 BFGS: 306 11:20:55 -739.276345 6.0272 BFGS: 307 11:20:56 -739.601850 5.9490 BFGS: 308 11:20:56 -739.923202 5.8794 BFGS: 309 11:20:56 -740.241856 5.8004 BFGS: 310 11:20:57 -740.555352 5.7106 BFGS: 311 11:20:57 -740.864842 5.6166 BFGS: 312 11:20:57 -741.169231 5.5190 BFGS: 313 11:20:58 -741.469056 5.4160 BFGS: 314 11:20:58 -741.763204 5.3091 BFGS: 315 11:20:58 -742.052199 5.1961 BFGS: 316 11:20:58 -742.334965 5.0835 BFGS: 317 11:20:59 -742.612350 4.9592 BFGS: 318 11:20:59 -742.882794 4.8317 BFGS: 319 11:20:59 -743.147565 4.6961 BFGS: 320 11:21:00 -743.404388 4.5569 BFGS: 321 11:21:00 -743.655356 4.4192 BFGS: 322 11:21:00 -743.896855 4.2622 BFGS: 323 11:21:01 -744.132174 4.1006 BFGS: 324 11:21:01 -744.357827 3.9445 BFGS: 325 11:21:01 -744.576112 3.7650 BFGS: 326 11:21:01 -744.783929 3.5844 BFGS: 327 11:21:02 -744.983615 3.3906 BFGS: 328 11:21:02 -745.171704 3.1934 BFGS: 329 11:21:02 -745.350286 2.9824 BFGS: 330 11:21:03 -745.516398 2.7665 BFGS: 331 11:21:03 -745.671479 2.5368 BFGS: 332 11:21:03 -745.813080 2.3005 BFGS: 333 11:21:04 -745.942018 2.0501 BFGS: 334 11:21:04 -746.056330 1.7904 BFGS: 335 11:21:04 -746.156185 1.5176 BFGS: 336 11:21:04 -746.239845 1.3533 BFGS: 337 11:21:05 -746.307296 1.2731 BFGS: 338 11:21:05 -746.356782 1.1882 BFGS: 339 11:21:05 -746.388540 1.0894 BFGS: 340 11:21:05 -746.401388 0.9851 BFGS: 341 11:21:06 -746.404365 0.9687 BFGS: 342 11:21:06 -746.414811 0.9839 BFGS: 343 11:21:06 -746.435355 1.0099 BFGS: 344 11:21:07 -746.449975 0.9231 BFGS: 345 11:21:07 -746.458126 0.7101 BFGS: 346 11:21:07 -746.460283 0.6999 BFGS: 347 11:21:07 -746.462503 0.7410 BFGS: 348 11:21:08 -746.465208 0.7892 BFGS: 349 11:21:08 -746.469753 0.8392 BFGS: 350 11:21:08 -746.478879 0.9047 BFGS: 351 11:21:09 -746.491545 0.9577 BFGS: 352 11:21:09 -746.506923 1.0050 BFGS: 353 11:21:09 -746.524361 1.0491 BFGS: 354 11:21:10 -746.543293 1.0913 BFGS: 355 11:21:10 -746.563293 1.1317 BFGS: 356 11:21:10 -746.584020 1.1747 BFGS: 357 11:21:11 -746.605194 1.2540 BFGS: 358 11:21:11 -746.626995 1.3312 BFGS: 359 11:21:11 -746.649677 1.4138 BFGS: 360 11:21:12 -746.672346 1.4926 BFGS: 361 11:21:12 -746.695353 1.5650 BFGS: 362 11:21:12 -746.720723 1.6629 BFGS: 363 11:21:12 -746.745669 1.7433 BFGS: 364 11:21:13 -746.770335 1.8199 BFGS: 365 11:21:13 -746.794939 1.8938 BFGS: 366 11:21:13 -746.819538 1.9660 BFGS: 367 11:21:14 -746.844426 2.0349 BFGS: 368 11:21:14 -746.869209 2.1031 BFGS: 369 11:21:14 -746.894221 2.1738 BFGS: 370 11:21:14 -746.919209 2.2425 BFGS: 371 11:21:15 -746.944159 2.3102 BFGS: 372 11:21:15 -746.968743 2.3699 BFGS: 373 11:21:15 -746.993520 2.4365 BFGS: 374 11:21:16 -747.018131 2.5020 BFGS: 375 11:21:16 -747.042590 2.5672 BFGS: 376 11:21:16 -747.066848 2.6321 BFGS: 377 11:21:16 -747.090870 2.6967 BFGS: 378 11:21:17 -747.114620 2.7609 BFGS: 379 11:21:17 -747.138262 2.8249 BFGS: 380 11:21:17 -747.161144 2.8844 BFGS: 381 11:21:17 -747.183936 2.9465 BFGS: 382 11:21:18 -747.206367 3.0090 BFGS: 383 11:21:18 -747.228500 3.0716 BFGS: 384 11:21:18 -747.250411 3.1329 BFGS: 385 11:21:18 -747.271045 3.1849 BFGS: 386 11:21:19 -747.291667 3.2458 BFGS: 387 11:21:19 -747.311928 3.3063 BFGS: 388 11:21:19 -747.331625 3.3668 BFGS: 389 11:21:19 -747.350878 3.4292 BFGS: 390 11:21:20 -747.369592 3.4909 BFGS: 391 11:21:20 -747.387812 3.5525 BFGS: 392 11:21:20 -747.405645 3.6141 BFGS: 393 11:21:21 -747.423080 3.6732 BFGS: 394 11:21:21 -747.440120 3.7282 BFGS: 395 11:21:21 -747.456736 3.7819 BFGS: 396 11:21:22 -747.473844 3.8381 BFGS: 397 11:21:22 -747.491804 3.8956 BFGS: 398 11:21:22 -747.510632 3.9512 BFGS: 399 11:21:23 -747.531088 4.0017 BFGS: 400 11:21:23 -747.554235 4.0500 BFGS: 401 11:21:23 -747.581462 4.0937 BFGS: 402 11:21:23 -747.612782 4.1283 BFGS: 403 11:21:24 -747.651661 4.1546 BFGS: 404 11:21:24 -747.698482 4.1659 BFGS: 405 11:21:24 -747.755328 4.1581 BFGS: 406 11:21:24 -747.822827 4.1217 BFGS: 407 11:21:24 -747.905552 4.0555 BFGS: 408 11:21:24 -748.003332 3.9429 BFGS: 409 11:21:24 -748.124824 3.7612 BFGS: 410 11:21:24 -748.272948 3.4655 BFGS: 411 11:21:25 -748.455900 2.9510 BFGS: 412 11:21:25 -748.665876 1.7827 BFGS: 413 11:21:25 -748.721519 1.1715 BFGS: 414 11:21:25 -748.759316 0.7711 BFGS: 415 11:21:25 -748.788544 0.7013 BFGS: 416 11:21:25 -748.809461 0.6421 BFGS: 417 11:21:25 -748.821900 0.6640 BFGS: 418 11:21:25 -748.827759 0.6473 BFGS: 419 11:21:25 -748.834800 0.5771 BFGS: 420 11:21:25 -748.846417 0.3763 BFGS: 421 11:21:25 -748.856158 0.2233 BFGS: 422 11:21:25 -748.861683 0.2202 BFGS: 423 11:21:25 -748.864267 0.1827 BFGS: 424 11:21:26 -748.866576 0.1116 BFGS: 425 11:21:26 -748.868244 0.1047 BFGS: 426 11:21:26 -748.868946 0.0723 BFGS: 427 11:21:26 -748.869071 0.0183 BFGS: 428 11:21:26 -748.869087 0.0054 BFGS: 429 11:21:26 -748.869088 0.0010 BFGS: 430 11:21:26 -748.869089 0.0002 BFGS: 431 11:21:26 -748.869089 0.0001 BFGS: 432 11:21:26 -748.869089 0.0000 BFGS: 433 11:21:26 -748.869089 0.0000 BFGS: 434 11:21:26 -748.869089 0.0000 BFGS: 435 11:21:26 -748.869089 0.0000 BFGS: 436 11:21:26 -748.869089 0.0000 Minimization converged after 436 steps. Maximum force component: 4.779775125595873e-09 eV/Angstrom Maximum stress component: 1.965730805889862e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[5.92433591e-01 8.09269340e-01 4.46111010e-01] [4.07566409e-01 1.90730660e-01 4.46111010e-01] [8.42433591e-01 4.40730660e-01 6.96111010e-01] [6.57566409e-01 5.92693400e-02 6.96111010e-01] [5.92433591e-01 3.09269340e-01 9.46111010e-01] [4.07566409e-01 6.90730660e-01 9.46111010e-01] [8.42433591e-01 9.40730660e-01 1.96111010e-01] [6.57566409e-01 5.59269340e-01 1.96111010e-01] [9.24335913e-02 8.09269340e-01 9.46111010e-01] [9.07566409e-01 1.90730660e-01 9.46111010e-01] [3.42433591e-01 4.40730660e-01 1.96111010e-01] [1.57566409e-01 5.92693400e-02 1.96111010e-01] [9.24335913e-02 3.09269340e-01 4.46111010e-01] [9.07566409e-01 6.90730660e-01 4.46111010e-01] [3.42433591e-01 9.40730660e-01 6.96111010e-01] [1.57566409e-01 5.59269340e-01 6.96111010e-01] [1.66338007e-16 0.00000000e+00 8.98394190e-01] [2.50000000e-01 2.50000000e-01 1.48394190e-01] [1.66338007e-16 5.00000000e-01 3.98394190e-01] [2.50000000e-01 7.50000000e-01 6.48394190e-01] [5.00000000e-01 0.00000000e+00 3.98394190e-01] [7.50000000e-01 2.50000000e-01 6.48394190e-01] [5.00000000e-01 5.00000000e-01 8.98394190e-01] [7.50000000e-01 7.50000000e-01 1.48394190e-01] [4.85662294e-01 6.19489577e-02 9.44291895e-01] [5.14337706e-01 9.38051042e-01 9.44291895e-01] [7.35662294e-01 1.88051042e-01 1.94291895e-01] [7.64337706e-01 3.11948958e-01 1.94291895e-01] [4.85662294e-01 5.61948958e-01 4.44291895e-01] [5.14337706e-01 4.38051042e-01 4.44291895e-01] [7.35662294e-01 6.88051042e-01 6.94291895e-01] [7.64337706e-01 8.11948958e-01 6.94291895e-01] [9.85662294e-01 6.19489577e-02 4.44291895e-01] [1.43377058e-02 9.38051042e-01 4.44291895e-01] [2.35662294e-01 1.88051042e-01 6.94291895e-01] [2.64337706e-01 3.11948958e-01 6.94291895e-01] [9.85662294e-01 5.61948958e-01 9.44291895e-01] [1.43377058e-02 4.38051042e-01 9.44291895e-01] [2.35662294e-01 6.88051042e-01 1.94291895e-01] [2.64337706e-01 8.11948958e-01 1.94291895e-01]] cellpar = Cell([11.237709156954107, 9.95563040082794, 2.612807571614526]) forces = [[-1.23390564e-09 4.43230635e-10 -1.74034849e-10] [ 1.23390564e-09 -4.43230635e-10 -1.74034849e-10] [-1.23390564e-09 -4.43230635e-10 -1.74034849e-10] [ 1.23390564e-09 4.43230635e-10 -1.74034849e-10] [-1.23390564e-09 4.43230635e-10 -1.74034849e-10] [ 1.23390564e-09 -4.43230635e-10 -1.74034849e-10] [-1.23390564e-09 -4.43230635e-10 -1.74034849e-10] [ 1.23390564e-09 4.43230635e-10 -1.74034849e-10] [-1.23390564e-09 4.43230635e-10 -1.74034849e-10] [ 1.23390564e-09 -4.43230635e-10 -1.74034849e-10] [-1.23390564e-09 -4.43230635e-10 -1.74034849e-10] [ 1.23390564e-09 4.43230635e-10 -1.74034849e-10] [-1.23390564e-09 4.43230635e-10 -1.74034849e-10] [ 1.23390564e-09 -4.43230635e-10 -1.74034849e-10] [-1.23390564e-09 -4.43230635e-10 -1.74034849e-10] [ 1.23390564e-09 4.43230635e-10 -1.74034849e-10] [ 3.43518340e-29 7.85360761e-30 4.77977513e-09] [-3.54599577e-29 7.85360761e-30 4.77977513e-09] [-8.86498942e-30 0.00000000e+00 4.77977513e-09] [ 0.00000000e+00 0.00000000e+00 4.77977513e-09] [-1.77299788e-29 -7.85360761e-30 4.77977513e-09] [ 1.77299788e-29 -7.85360761e-30 4.77977513e-09] [ 0.00000000e+00 -1.57072152e-29 4.77977513e-09] [ 0.00000000e+00 -1.57072152e-29 4.77977513e-09] [-1.56933357e-09 2.50864295e-09 -2.21585369e-09] [ 1.56933357e-09 -2.50864295e-09 -2.21585369e-09] [-1.56933357e-09 -2.50864295e-09 -2.21585369e-09] [ 1.56933357e-09 2.50864295e-09 -2.21585369e-09] [-1.56933357e-09 2.50864295e-09 -2.21585369e-09] [ 1.56933357e-09 -2.50864295e-09 -2.21585369e-09] [-1.56933357e-09 -2.50864295e-09 -2.21585369e-09] [ 1.56933357e-09 2.50864295e-09 -2.21585369e-09] [-1.56933357e-09 2.50864295e-09 -2.21585369e-09] [ 1.56933357e-09 -2.50864295e-09 -2.21585369e-09] [-1.56933357e-09 -2.50864295e-09 -2.21585369e-09] [ 1.56933357e-09 2.50864295e-09 -2.21585369e-09] [-1.56933357e-09 2.50864295e-09 -2.21585369e-09] [ 1.56933357e-09 -2.50864295e-09 -2.21585369e-09] [-1.56933357e-09 -2.50864295e-09 -2.21585369e-09] [ 1.56933357e-09 2.50864295e-09 -2.21585369e-09]] stress = [ 5.08377726e-11 1.11246534e-10 -1.96573081e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -18.721727215923128 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0