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 17:35:22 -347.376353 14.6071 BFGS: 1 17:35:22 -355.189833 6.3642 BFGS: 2 17:35:22 -361.332194 7.0380 BFGS: 3 17:35:22 -365.433999 7.8562 BFGS: 4 17:35:22 -368.796227 8.4469 BFGS: 5 17:35:22 -371.812356 8.9661 BFGS: 6 17:35:22 -374.608224 9.4072 BFGS: 7 17:35:23 -377.284640 9.8224 BFGS: 8 17:35:23 -379.872827 10.2051 BFGS: 9 17:35:23 -382.388422 10.5602 BFGS: 10 17:35:23 -384.838084 10.8950 BFGS: 11 17:35:23 -387.221370 11.2070 BFGS: 12 17:35:23 -389.532437 11.4867 BFGS: 13 17:35:23 -391.769864 11.7394 BFGS: 14 17:35:23 -393.930477 11.9654 BFGS: 15 17:35:23 -396.014500 12.1666 BFGS: 16 17:35:23 -398.024230 12.3410 BFGS: 17 17:35:23 -399.962850 12.4929 BFGS: 18 17:35:23 -401.838797 12.6257 BFGS: 19 17:35:23 -403.659883 12.7440 BFGS: 20 17:35:23 -405.435797 12.8491 BFGS: 21 17:35:23 -407.176515 12.9427 BFGS: 22 17:35:23 -408.890247 13.0282 BFGS: 23 17:35:23 -410.584576 13.1070 BFGS: 24 17:35:23 -412.265756 13.1800 BFGS: 25 17:35:23 -413.938680 13.2477 BFGS: 26 17:35:23 -415.606946 13.3100 BFGS: 27 17:35:23 -417.273002 13.3665 BFGS: 28 17:35:23 -418.938472 13.4219 BFGS: 29 17:35:23 -420.603323 13.4650 BFGS: 30 17:35:23 -422.269054 13.5008 BFGS: 31 17:35:23 -423.935967 13.5312 BFGS: 32 17:35:23 -425.604018 13.5509 BFGS: 33 17:35:23 -427.273893 13.5619 BFGS: 34 17:35:23 -428.946839 13.5785 BFGS: 35 17:35:23 -430.619655 13.5703 BFGS: 36 17:35:23 -432.293491 13.5513 BFGS: 37 17:35:23 -433.970123 13.5206 BFGS: 38 17:35:23 -435.648126 13.4905 BFGS: 39 17:35:23 -437.327821 13.5903 BFGS: 40 17:35:24 -439.009624 13.6908 BFGS: 41 17:35:24 -440.692942 13.7920 BFGS: 42 17:35:24 -442.360321 13.8941 BFGS: 43 17:35:24 -444.007225 13.9980 BFGS: 44 17:35:24 -445.629258 14.0991 BFGS: 45 17:35:24 -447.227245 14.1990 BFGS: 46 17:35:24 -448.801824 14.2988 BFGS: 47 17:35:24 -450.354751 14.3991 BFGS: 48 17:35:24 -451.889455 14.4998 BFGS: 49 17:35:24 -453.408894 14.6013 BFGS: 50 17:35:24 -454.918193 14.7057 BFGS: 51 17:35:24 -456.423841 14.8167 BFGS: 52 17:35:24 -457.928133 14.9273 BFGS: 53 17:35:24 -459.432011 15.0309 BFGS: 54 17:35:24 -460.937567 15.1343 BFGS: 55 17:35:24 -462.452232 15.2377 BFGS: 56 17:35:24 -463.986272 15.3427 BFGS: 57 17:35:24 -465.556187 15.4509 BFGS: 58 17:35:24 -467.187183 15.5700 BFGS: 59 17:35:24 -468.913638 15.6916 BFGS: 60 17:35:24 -470.726160 15.8206 BFGS: 61 17:35:24 -472.601526 15.9554 BFGS: 62 17:35:24 -474.584839 16.0975 BFGS: 63 17:35:24 -476.734272 16.2511 BFGS: 64 17:35:24 -479.107043 16.4195 BFGS: 65 17:35:24 -481.757594 16.6093 BFGS: 66 17:35:24 -484.734111 16.8110 BFGS: 67 17:35:24 -488.072983 17.0356 BFGS: 68 17:35:24 -491.807886 17.2806 BFGS: 69 17:35:24 -495.967508 17.5543 BFGS: 70 17:35:24 -500.458823 17.8420 BFGS: 71 17:35:24 -505.280078 18.1335 BFGS: 72 17:35:25 -510.449565 18.4296 BFGS: 73 17:35:25 -515.974165 18.7190 BFGS: 74 17:35:25 -521.848389 18.9846 BFGS: 75 17:35:25 -528.041937 19.1840 BFGS: 76 17:35:25 -534.502321 19.3284 BFGS: 77 17:35:25 -541.071674 19.3180 BFGS: 78 17:35:25 -547.553705 19.0984 BFGS: 79 17:35:25 -553.696519 18.6168 BFGS: 80 17:35:25 -559.242722 17.8395 BFGS: 81 17:35:25 -563.992490 16.7805 BFGS: 82 17:35:25 -567.937770 15.5689 BFGS: 83 17:35:25 -571.266062 14.4848 BFGS: 84 17:35:25 -574.254673 14.6481 BFGS: 85 17:35:25 -577.097771 14.7896 BFGS: 86 17:35:25 -579.831920 14.9143 BFGS: 87 17:35:25 -582.403820 14.9825 BFGS: 88 17:35:25 -584.732422 14.9981 BFGS: 89 17:35:25 -586.805555 14.9688 BFGS: 90 17:35:25 -588.656110 14.8953 BFGS: 91 17:35:25 -590.329901 14.7990 BFGS: 92 17:35:25 -591.879679 14.6755 BFGS: 93 17:35:25 -593.343955 14.5336 BFGS: 94 17:35:25 -594.755967 14.3874 BFGS: 95 17:35:25 -596.135146 14.2265 BFGS: 96 17:35:25 -597.503469 14.0592 BFGS: 97 17:35:25 -598.874233 13.8877 BFGS: 98 17:35:25 -600.257493 13.7133 BFGS: 99 17:35:25 -601.661393 13.5411 BFGS: 100 17:35:25 -603.087547 13.3594 BFGS: 101 17:35:26 -604.542785 13.1749 BFGS: 102 17:35:26 -606.029875 12.9875 BFGS: 103 17:35:26 -607.551251 12.7968 BFGS: 104 17:35:26 -609.108899 12.6024 BFGS: 105 17:35:26 -610.704491 12.4080 BFGS: 106 17:35:26 -612.339712 12.2062 BFGS: 107 17:35:26 -614.014845 11.9993 BFGS: 108 17:35:26 -615.732590 11.7847 BFGS: 109 17:35:26 -617.465940 11.5655 BFGS: 110 17:35:26 -619.199561 11.3440 BFGS: 111 17:35:26 -620.931554 11.1197 BFGS: 112 17:35:26 -622.660706 10.8967 BFGS: 113 17:35:26 -624.384765 10.6937 BFGS: 114 17:35:26 -626.101138 10.6740 BFGS: 115 17:35:26 -627.806526 10.6511 BFGS: 116 17:35:26 -629.500089 10.6195 BFGS: 117 17:35:26 -631.179708 10.5827 BFGS: 118 17:35:26 -632.843458 10.5394 BFGS: 119 17:35:26 -634.489968 10.4890 BFGS: 120 17:35:26 -636.118456 10.4308 BFGS: 121 17:35:26 -637.729208 10.3654 BFGS: 122 17:35:26 -639.320428 10.2889 BFGS: 123 17:35:26 -640.893838 10.2068 BFGS: 124 17:35:26 -642.449267 10.1093 BFGS: 125 17:35:26 -643.987698 10.0006 BFGS: 126 17:35:26 -645.509918 9.8794 BFGS: 127 17:35:26 -647.018791 9.7445 BFGS: 128 17:35:27 -648.510850 9.5953 BFGS: 129 17:35:27 -649.988027 9.4333 BFGS: 130 17:35:27 -651.440975 9.2526 BFGS: 131 17:35:27 -652.856016 9.0610 BFGS: 132 17:35:27 -654.233956 8.8543 BFGS: 133 17:35:27 -655.576053 8.6281 BFGS: 134 17:35:27 -656.882832 8.3897 BFGS: 135 17:35:27 -658.153636 8.1285 BFGS: 136 17:35:27 -659.387420 7.8489 BFGS: 137 17:35:27 -660.582860 7.5502 BFGS: 138 17:35:27 -661.739209 7.2308 BFGS: 139 17:35:27 -662.852513 6.8900 BFGS: 140 17:35:27 -663.920879 6.5322 BFGS: 141 17:35:27 -664.941097 6.1541 BFGS: 142 17:35:27 -665.909538 5.7465 BFGS: 143 17:35:27 -666.826480 5.3165 BFGS: 144 17:35:27 -667.686873 4.8544 BFGS: 145 17:35:27 -668.488909 4.3671 BFGS: 146 17:35:27 -669.228807 3.8445 BFGS: 147 17:35:27 -669.905019 3.2967 BFGS: 148 17:35:27 -670.513334 2.7036 BFGS: 149 17:35:27 -671.053481 2.0730 BFGS: 150 17:35:27 -671.521901 1.7580 BFGS: 151 17:35:27 -671.917644 1.7398 BFGS: 152 17:35:27 -672.239458 1.7538 BFGS: 153 17:35:28 -672.464125 1.8016 BFGS: 154 17:35:28 -672.637074 1.8837 BFGS: 155 17:35:28 -672.799405 2.2944 BFGS: 156 17:35:28 -672.974674 2.8804 BFGS: 157 17:35:28 -673.168956 3.4372 BFGS: 158 17:35:28 -673.372987 4.0026 BFGS: 159 17:35:28 -673.578094 4.5223 BFGS: 160 17:35:28 -673.804306 5.0437 BFGS: 161 17:35:28 -674.052557 5.5458 BFGS: 162 17:35:28 -674.318490 6.0667 BFGS: 163 17:35:28 -674.572716 6.6639 BFGS: 164 17:35:28 -674.896189 7.1609 BFGS: 165 17:35:28 -675.223868 7.7004 BFGS: 166 17:35:28 -675.567158 8.2450 BFGS: 167 17:35:28 -675.923089 8.8143 BFGS: 168 17:35:28 -676.291414 9.4004 BFGS: 169 17:35:28 -676.669959 10.0138 BFGS: 170 17:35:28 -677.056848 10.6483 BFGS: 171 17:35:28 -677.448960 11.3151 BFGS: 172 17:35:28 -677.841178 12.0105 BFGS: 173 17:35:28 -678.228106 12.7414 BFGS: 174 17:35:28 -678.681054 13.2340 BFGS: 175 17:35:28 -679.130711 13.7738 BFGS: 176 17:35:28 -679.587187 14.2997 BFGS: 177 17:35:28 -680.059921 14.7662 BFGS: 178 17:35:29 -680.543385 15.1865 BFGS: 179 17:35:29 -681.048325 15.4908 BFGS: 180 17:35:29 -681.570167 15.7034 BFGS: 181 17:35:29 -682.109287 15.7971 BFGS: 182 17:35:29 -682.662331 15.7812 BFGS: 183 17:35:29 -683.226874 15.6562 BFGS: 184 17:35:29 -683.800008 15.4457 BFGS: 185 17:35:29 -684.381514 15.1313 BFGS: 186 17:35:29 -684.965473 14.7616 BFGS: 187 17:35:29 -685.509938 14.3530 BFGS: 188 17:35:29 -686.013010 13.9505 BFGS: 189 17:35:29 -686.489966 13.5297 BFGS: 190 17:35:29 -686.948134 13.1304 BFGS: 191 17:35:29 -687.396344 12.7122 BFGS: 192 17:35:29 -687.837545 12.3297 BFGS: 193 17:35:29 -688.277662 11.9099 BFGS: 194 17:35:29 -688.719758 11.5422 BFGS: 195 17:35:29 -689.171542 11.0953 BFGS: 196 17:35:29 -689.630333 10.7694 BFGS: 197 17:35:29 -690.107348 10.3158 BFGS: 198 17:35:29 -690.593537 10.1380 BFGS: 199 17:35:29 -691.104875 9.9611 BFGS: 200 17:35:29 -691.641814 9.7503 BFGS: 201 17:35:29 -692.216856 9.5473 BFGS: 202 17:35:30 -692.845656 9.2944 BFGS: 203 17:35:30 -693.436744 9.0807 BFGS: 204 17:35:30 -694.051632 8.8291 BFGS: 205 17:35:30 -694.614568 8.6236 BFGS: 206 17:35:30 -695.195419 8.3842 BFGS: 207 17:35:30 -695.738813 8.1904 BFGS: 208 17:35:30 -696.301425 7.9595 BFGS: 209 17:35:30 -696.830553 7.7817 BFGS: 210 17:35:30 -697.387108 7.5500 BFGS: 211 17:35:30 -697.902991 7.3978 BFGS: 212 17:35:30 -698.458394 7.1598 BFGS: 213 17:35:30 -698.963140 7.0358 BFGS: 214 17:35:30 -699.518397 6.7942 BFGS: 215 17:35:30 -700.022447 6.6791 BFGS: 216 17:35:30 -700.566725 6.5919 BFGS: 217 17:35:30 -701.077652 6.5006 BFGS: 218 17:35:30 -701.612252 6.4162 BFGS: 219 17:35:30 -702.125465 6.3237 BFGS: 220 17:35:30 -702.655005 6.2348 BFGS: 221 17:35:30 -703.174054 6.1399 BFGS: 222 17:35:30 -703.702925 6.0483 BFGS: 223 17:35:30 -704.224734 5.9538 BFGS: 224 17:35:30 -704.753668 5.8625 BFGS: 225 17:35:30 -705.277211 5.7695 BFGS: 226 17:35:30 -705.806721 5.6809 BFGS: 227 17:35:31 -706.331239 5.5910 BFGS: 228 17:35:31 -706.862470 5.5192 BFGS: 229 17:35:31 -707.388331 5.6096 BFGS: 230 17:35:31 -707.920547 5.6985 BFGS: 231 17:35:31 -708.445077 5.7865 BFGS: 232 17:35:31 -708.958746 5.8654 BFGS: 233 17:35:31 -709.466522 5.9388 BFGS: 234 17:35:31 -709.965307 6.0091 BFGS: 235 17:35:31 -710.459946 6.0749 BFGS: 236 17:35:31 -710.946383 6.1381 BFGS: 237 17:35:31 -711.430104 6.1964 BFGS: 238 17:35:31 -711.905807 6.2535 BFGS: 239 17:35:31 -712.379712 6.3061 BFGS: 240 17:35:31 -712.847783 6.3580 BFGS: 241 17:35:31 -713.313439 6.4063 BFGS: 242 17:35:31 -713.774550 6.4512 BFGS: 243 17:35:31 -714.229957 6.5007 BFGS: 244 17:35:31 -714.682934 6.5503 BFGS: 245 17:35:31 -715.134354 6.5903 BFGS: 246 17:35:31 -715.583196 6.6280 BFGS: 247 17:35:31 -716.030440 6.6637 BFGS: 248 17:35:31 -716.475021 6.7022 BFGS: 249 17:35:31 -716.917667 6.7376 BFGS: 250 17:35:31 -717.357682 6.7678 BFGS: 251 17:35:31 -717.796383 6.7969 BFGS: 252 17:35:32 -718.232794 6.8295 BFGS: 253 17:35:32 -718.667013 6.8542 BFGS: 254 17:35:32 -719.099487 6.8781 BFGS: 255 17:35:32 -719.530353 6.9058 BFGS: 256 17:35:32 -719.959368 6.9262 BFGS: 257 17:35:32 -720.386892 6.9453 BFGS: 258 17:35:32 -720.812478 6.9632 BFGS: 259 17:35:32 -721.236648 6.9795 BFGS: 260 17:35:32 -721.658858 6.9946 BFGS: 261 17:35:32 -722.079806 7.0074 BFGS: 262 17:35:32 -722.499145 7.0294 BFGS: 263 17:35:32 -722.914405 7.0380 BFGS: 264 17:35:32 -723.329135 7.0484 BFGS: 265 17:35:32 -723.743795 7.0615 BFGS: 266 17:35:32 -724.156088 7.0679 BFGS: 267 17:35:32 -724.568441 7.0784 BFGS: 268 17:35:32 -724.978074 7.0822 BFGS: 269 17:35:32 -725.387949 7.0927 BFGS: 270 17:35:32 -725.794747 7.0980 BFGS: 271 17:35:32 -726.202050 7.1019 BFGS: 272 17:35:32 -726.606365 7.1008 BFGS: 273 17:35:32 -727.010738 7.0974 BFGS: 274 17:35:32 -727.412815 7.0936 BFGS: 275 17:35:32 -727.814041 7.0876 BFGS: 276 17:35:32 -728.213280 7.0806 BFGS: 277 17:35:33 -728.611431 7.0797 BFGS: 278 17:35:33 -729.007682 7.0692 BFGS: 279 17:35:33 -729.402633 7.0575 BFGS: 280 17:35:33 -729.795791 7.0444 BFGS: 281 17:35:33 -730.187350 7.0295 BFGS: 282 17:35:33 -730.577077 7.0131 BFGS: 283 17:35:33 -730.965160 6.9947 BFGS: 284 17:35:33 -731.350598 6.9749 BFGS: 285 17:35:33 -731.735359 6.9692 BFGS: 286 17:35:33 -732.117339 6.9486 BFGS: 287 17:35:33 -732.498110 6.9230 BFGS: 288 17:35:33 -732.876617 6.8967 BFGS: 289 17:35:33 -733.253456 6.8678 BFGS: 290 17:35:33 -733.628325 6.8420 BFGS: 291 17:35:33 -734.001007 6.8151 BFGS: 292 17:35:33 -734.371132 6.7778 BFGS: 293 17:35:33 -734.739650 6.7386 BFGS: 294 17:35:33 -735.104998 6.7001 BFGS: 295 17:35:33 -735.468615 6.6585 BFGS: 296 17:35:33 -735.829377 6.6146 BFGS: 297 17:35:33 -736.187966 6.5676 BFGS: 298 17:35:33 -736.543497 6.5185 BFGS: 299 17:35:33 -736.896603 6.4685 BFGS: 300 17:35:33 -737.246230 6.4135 BFGS: 301 17:35:33 -737.593218 6.3553 BFGS: 302 17:35:34 -737.936687 6.2946 BFGS: 303 17:35:34 -738.277194 6.2382 BFGS: 304 17:35:34 -738.613489 6.1703 BFGS: 305 17:35:34 -738.947069 6.1033 BFGS: 306 17:35:34 -739.276309 6.0272 BFGS: 307 17:35:34 -739.601814 5.9490 BFGS: 308 17:35:34 -739.923167 5.8794 BFGS: 309 17:35:34 -740.241821 5.8004 BFGS: 310 17:35:34 -740.555318 5.7106 BFGS: 311 17:35:34 -740.864809 5.6166 BFGS: 312 17:35:34 -741.169198 5.5190 BFGS: 313 17:35:34 -741.469024 5.4160 BFGS: 314 17:35:34 -741.763173 5.3091 BFGS: 315 17:35:34 -742.052168 5.1961 BFGS: 316 17:35:34 -742.334935 5.0835 BFGS: 317 17:35:34 -742.612320 4.9592 BFGS: 318 17:35:34 -742.882764 4.8317 BFGS: 319 17:35:34 -743.147537 4.6961 BFGS: 320 17:35:34 -743.404360 4.5569 BFGS: 321 17:35:34 -743.655329 4.4193 BFGS: 322 17:35:34 -743.896829 4.2622 BFGS: 323 17:35:34 -744.132149 4.1006 BFGS: 324 17:35:34 -744.357803 3.9445 BFGS: 325 17:35:34 -744.576089 3.7650 BFGS: 326 17:35:35 -744.783907 3.5844 BFGS: 327 17:35:35 -744.983594 3.3907 BFGS: 328 17:35:35 -745.171684 3.1934 BFGS: 329 17:35:35 -745.350268 2.9825 BFGS: 330 17:35:35 -745.516381 2.7665 BFGS: 331 17:35:35 -745.671463 2.5368 BFGS: 332 17:35:35 -745.813066 2.3006 BFGS: 333 17:35:35 -745.942005 2.0501 BFGS: 334 17:35:35 -746.056319 1.7904 BFGS: 335 17:35:35 -746.156176 1.5176 BFGS: 336 17:35:35 -746.239838 1.3533 BFGS: 337 17:35:35 -746.307291 1.2731 BFGS: 338 17:35:35 -746.356779 1.1882 BFGS: 339 17:35:35 -746.388538 1.0894 BFGS: 340 17:35:35 -746.401389 0.9851 BFGS: 341 17:35:35 -746.404366 0.9687 BFGS: 342 17:35:35 -746.414810 0.9839 BFGS: 343 17:35:35 -746.435356 1.0098 BFGS: 344 17:35:35 -746.449975 0.9231 BFGS: 345 17:35:35 -746.458128 0.7100 BFGS: 346 17:35:35 -746.460284 0.6999 BFGS: 347 17:35:35 -746.462504 0.7410 BFGS: 348 17:35:35 -746.465209 0.7893 BFGS: 349 17:35:35 -746.469754 0.8392 BFGS: 350 17:35:35 -746.478880 0.9047 BFGS: 351 17:35:36 -746.491545 0.9577 BFGS: 352 17:35:36 -746.506923 1.0050 BFGS: 353 17:35:36 -746.524361 1.0491 BFGS: 354 17:35:36 -746.543293 1.0912 BFGS: 355 17:35:36 -746.563292 1.1317 BFGS: 356 17:35:36 -746.584019 1.1745 BFGS: 357 17:35:36 -746.605194 1.2539 BFGS: 358 17:35:36 -746.626994 1.3310 BFGS: 359 17:35:36 -746.649676 1.4136 BFGS: 360 17:35:36 -746.672345 1.4924 BFGS: 361 17:35:36 -746.695351 1.5648 BFGS: 362 17:35:36 -746.720721 1.6626 BFGS: 363 17:35:36 -746.745667 1.7430 BFGS: 364 17:35:36 -746.770333 1.8196 BFGS: 365 17:35:36 -746.794937 1.8935 BFGS: 366 17:35:36 -746.819535 1.9657 BFGS: 367 17:35:36 -746.844423 2.0346 BFGS: 368 17:35:36 -746.869206 2.1028 BFGS: 369 17:35:36 -746.894217 2.1735 BFGS: 370 17:35:36 -746.919205 2.2422 BFGS: 371 17:35:36 -746.944154 2.3099 BFGS: 372 17:35:36 -746.968738 2.3696 BFGS: 373 17:35:36 -746.993515 2.4361 BFGS: 374 17:35:36 -747.018126 2.5017 BFGS: 375 17:35:37 -747.042584 2.5668 BFGS: 376 17:35:37 -747.066841 2.6317 BFGS: 377 17:35:37 -747.090863 2.6963 BFGS: 378 17:35:37 -747.114612 2.7605 BFGS: 379 17:35:37 -747.138253 2.8244 BFGS: 380 17:35:37 -747.161134 2.8840 BFGS: 381 17:35:37 -747.183926 2.9460 BFGS: 382 17:35:37 -747.206355 3.0085 BFGS: 383 17:35:37 -747.228487 3.0711 BFGS: 384 17:35:37 -747.250397 3.1324 BFGS: 385 17:35:37 -747.271029 3.1844 BFGS: 386 17:35:37 -747.291650 3.2453 BFGS: 387 17:35:37 -747.311909 3.3057 BFGS: 388 17:35:37 -747.331604 3.3663 BFGS: 389 17:35:37 -747.350855 3.4286 BFGS: 390 17:35:37 -747.369566 3.4903 BFGS: 391 17:35:37 -747.387783 3.5520 BFGS: 392 17:35:37 -747.405613 3.6135 BFGS: 393 17:35:37 -747.423044 3.6726 BFGS: 394 17:35:37 -747.440080 3.7276 BFGS: 395 17:35:37 -747.456691 3.7813 BFGS: 396 17:35:37 -747.473793 3.8376 BFGS: 397 17:35:37 -747.491746 3.8950 BFGS: 398 17:35:37 -747.510568 3.9506 BFGS: 399 17:35:38 -747.531016 4.0011 BFGS: 400 17:35:38 -747.554155 4.0495 BFGS: 401 17:35:38 -747.581373 4.0931 BFGS: 402 17:35:38 -747.612686 4.1277 BFGS: 403 17:35:38 -747.651557 4.1541 BFGS: 404 17:35:38 -747.698374 4.1654 BFGS: 405 17:35:38 -747.755218 4.1576 BFGS: 406 17:35:38 -747.822718 4.1212 BFGS: 407 17:35:38 -747.905447 4.0550 BFGS: 408 17:35:38 -748.003236 3.9424 BFGS: 409 17:35:38 -748.124745 3.7607 BFGS: 410 17:35:38 -748.272893 3.4651 BFGS: 411 17:35:38 -748.455879 2.9505 BFGS: 412 17:35:38 -748.665870 1.7819 BFGS: 413 17:35:38 -748.721480 1.1710 BFGS: 414 17:35:38 -748.759276 0.7709 BFGS: 415 17:35:38 -748.788505 0.7016 BFGS: 416 17:35:38 -748.809422 0.6426 BFGS: 417 17:35:38 -748.821862 0.6644 BFGS: 418 17:35:38 -748.827726 0.6476 BFGS: 419 17:35:38 -748.834778 0.5772 BFGS: 420 17:35:38 -748.846406 0.3761 BFGS: 421 17:35:38 -748.856152 0.2235 BFGS: 422 17:35:38 -748.861675 0.2204 BFGS: 423 17:35:39 -748.864262 0.1827 BFGS: 424 17:35:39 -748.866574 0.1116 BFGS: 425 17:35:39 -748.868245 0.1046 BFGS: 426 17:35:39 -748.868946 0.0722 BFGS: 427 17:35:39 -748.869071 0.0183 BFGS: 428 17:35:39 -748.869087 0.0054 BFGS: 429 17:35:39 -748.869088 0.0010 BFGS: 430 17:35:39 -748.869089 0.0002 BFGS: 431 17:35:39 -748.869089 0.0001 BFGS: 432 17:35:39 -748.869089 0.0000 BFGS: 433 17:35:39 -748.869089 0.0000 BFGS: 434 17:35:39 -748.869089 0.0000 BFGS: 435 17:35:39 -748.869089 0.0000 BFGS: 436 17:35:39 -748.869089 0.0000 Minimization converged after 436 steps. Maximum force component: 4.747036029095669e-09 eV/Angstrom Maximum stress component: 1.9464768940285309e-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 6.16297582e-33 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 6.16297582e-33 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([11.237709156954375, 9.955630400827516, 2.6128075716145776]) forces = [[-1.22934154e-09 4.44364394e-10 -1.76535914e-10] [ 1.22934154e-09 -4.44364394e-10 -1.76535914e-10] [-1.22934154e-09 -4.44364394e-10 -1.76535914e-10] [ 1.22934154e-09 4.44364394e-10 -1.76535914e-10] [-1.22934154e-09 4.44364394e-10 -1.76535914e-10] [ 1.22934154e-09 -4.44364394e-10 -1.76535914e-10] [-1.22934154e-09 -4.44364394e-10 -1.76535914e-10] [ 1.22934154e-09 4.44364394e-10 -1.76535914e-10] [-1.22934154e-09 4.44364394e-10 -1.76535914e-10] [ 1.22934154e-09 -4.44364394e-10 -1.76535914e-10] [-1.22934154e-09 -4.44364394e-10 -1.76535914e-10] [ 1.22934154e-09 4.44364394e-10 -1.76535914e-10] [-1.22934154e-09 4.44364394e-10 -1.76535914e-10] [ 1.22934154e-09 -4.44364394e-10 -1.76535914e-10] [-1.22934154e-09 -4.44364394e-10 -1.76535914e-10] [ 1.22934154e-09 4.44364394e-10 -1.76535914e-10] [ 8.86498942e-30 1.37438133e-29 4.74703603e-09] [ 1.77299788e-29 1.57072152e-29 4.74703603e-09] [ 0.00000000e+00 0.00000000e+00 4.74703603e-09] [ 0.00000000e+00 0.00000000e+00 4.74703603e-09] [ 8.86498942e-30 -3.92680381e-30 4.74703603e-09] [ 0.00000000e+00 0.00000000e+00 4.74703603e-09] [ 0.00000000e+00 0.00000000e+00 4.74703603e-09] [ 0.00000000e+00 0.00000000e+00 4.74703603e-09] [-1.56248254e-09 2.50223930e-09 -2.19698242e-09] [ 1.56248254e-09 -2.50223930e-09 -2.19698242e-09] [-1.56248254e-09 -2.50223930e-09 -2.19698242e-09] [ 1.56248254e-09 2.50223930e-09 -2.19698242e-09] [-1.56248254e-09 2.50223930e-09 -2.19698242e-09] [ 1.56248254e-09 -2.50223930e-09 -2.19698242e-09] [-1.56248254e-09 -2.50223930e-09 -2.19698242e-09] [ 1.56248254e-09 2.50223930e-09 -2.19698242e-09] [-1.56248254e-09 2.50223930e-09 -2.19698242e-09] [ 1.56248254e-09 -2.50223930e-09 -2.19698242e-09] [-1.56248254e-09 -2.50223930e-09 -2.19698242e-09] [ 1.56248254e-09 2.50223930e-09 -2.19698242e-09] [-1.56248254e-09 2.50223930e-09 -2.19698242e-09] [ 1.56248254e-09 -2.50223930e-09 -2.19698242e-09] [-1.56248254e-09 -2.50223930e-09 -2.19698242e-09] [ 1.56248254e-09 2.50223930e-09 -2.19698242e-09]] stress = [ 5.08751694e-11 1.10972846e-10 -1.94647689e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -18.721727215923107 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0