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 14:55:06 -347.376353 14.607081 BFGS: 1 14:55:06 -355.189833 6.364224 BFGS: 2 14:55:06 -361.332194 7.037974 BFGS: 3 14:55:06 -365.433999 7.856237 BFGS: 4 14:55:06 -368.796227 8.446924 BFGS: 5 14:55:06 -371.812356 8.966088 BFGS: 6 14:55:06 -374.608224 9.407199 BFGS: 7 14:55:07 -377.284640 9.822379 BFGS: 8 14:55:07 -379.872827 10.205119 BFGS: 9 14:55:07 -382.388422 10.560186 BFGS: 10 14:55:07 -384.838084 10.895046 BFGS: 11 14:55:07 -387.221370 11.206992 BFGS: 12 14:55:07 -389.532437 11.486681 BFGS: 13 14:55:08 -391.769864 11.739401 BFGS: 14 14:55:08 -393.930477 11.965387 BFGS: 15 14:55:08 -396.014500 12.166624 BFGS: 16 14:55:08 -398.024230 12.340952 BFGS: 17 14:55:08 -399.962850 12.492934 BFGS: 18 14:55:08 -401.838797 12.625703 BFGS: 19 14:55:09 -403.659883 12.743980 BFGS: 20 14:55:09 -405.435797 12.849130 BFGS: 21 14:55:09 -407.176515 12.942714 BFGS: 22 14:55:09 -408.890247 13.028163 BFGS: 23 14:55:09 -410.584576 13.106966 BFGS: 24 14:55:09 -412.265756 13.180030 BFGS: 25 14:55:09 -413.938680 13.247735 BFGS: 26 14:55:09 -415.606946 13.310030 BFGS: 27 14:55:09 -417.273002 13.366549 BFGS: 28 14:55:10 -418.938472 13.421877 BFGS: 29 14:55:10 -420.603323 13.465011 BFGS: 30 14:55:10 -422.269054 13.500784 BFGS: 31 14:55:10 -423.935967 13.531247 BFGS: 32 14:55:10 -425.604018 13.550937 BFGS: 33 14:55:10 -427.273893 13.561931 BFGS: 34 14:55:10 -428.946839 13.578473 BFGS: 35 14:55:10 -430.619655 13.570297 BFGS: 36 14:55:11 -432.293491 13.551255 BFGS: 37 14:55:11 -433.970123 13.520568 BFGS: 38 14:55:11 -435.648126 13.490479 BFGS: 39 14:55:11 -437.327821 13.590330 BFGS: 40 14:55:11 -439.009624 13.690766 BFGS: 41 14:55:11 -440.692942 13.791960 BFGS: 42 14:55:11 -442.360321 13.894090 BFGS: 43 14:55:11 -444.007225 13.998019 BFGS: 44 14:55:12 -445.629258 14.099059 BFGS: 45 14:55:12 -447.227245 14.198954 BFGS: 46 14:55:12 -448.801824 14.298846 BFGS: 47 14:55:12 -450.354751 14.399072 BFGS: 48 14:55:12 -451.889455 14.499761 BFGS: 49 14:55:12 -453.408894 14.601250 BFGS: 50 14:55:12 -454.918193 14.705748 BFGS: 51 14:55:12 -456.423841 14.816664 BFGS: 52 14:55:12 -457.928133 14.927331 BFGS: 53 14:55:12 -459.432011 15.030898 BFGS: 54 14:55:13 -460.937567 15.134309 BFGS: 55 14:55:13 -462.452232 15.237706 BFGS: 56 14:55:13 -463.986272 15.342699 BFGS: 57 14:55:13 -465.556187 15.450895 BFGS: 58 14:55:13 -467.187183 15.569979 BFGS: 59 14:55:13 -468.913638 15.691565 BFGS: 60 14:55:13 -470.726160 15.820589 BFGS: 61 14:55:13 -472.601526 15.955439 BFGS: 62 14:55:13 -474.584839 16.097488 BFGS: 63 14:55:13 -476.734272 16.251129 BFGS: 64 14:55:13 -479.107043 16.419518 BFGS: 65 14:55:13 -481.757594 16.609303 BFGS: 66 14:55:14 -484.734111 16.810979 BFGS: 67 14:55:14 -488.072983 17.035621 BFGS: 68 14:55:14 -491.807886 17.280605 BFGS: 69 14:55:14 -495.967508 17.554276 BFGS: 70 14:55:14 -500.458823 17.842035 BFGS: 71 14:55:14 -505.280078 18.133511 BFGS: 72 14:55:14 -510.449565 18.429594 BFGS: 73 14:55:14 -515.974165 18.719021 BFGS: 74 14:55:14 -521.848389 18.984575 BFGS: 75 14:55:14 -528.041937 19.184046 BFGS: 76 14:55:14 -534.502321 19.328440 BFGS: 77 14:55:14 -541.071674 19.317976 BFGS: 78 14:55:14 -547.553705 19.098433 BFGS: 79 14:55:15 -553.696519 18.616821 BFGS: 80 14:55:15 -559.242722 17.839491 BFGS: 81 14:55:15 -563.992490 16.780526 BFGS: 82 14:55:15 -567.937770 15.568944 BFGS: 83 14:55:15 -571.266062 14.484796 BFGS: 84 14:55:15 -574.254673 14.648086 BFGS: 85 14:55:15 -577.097771 14.789587 BFGS: 86 14:55:15 -579.831920 14.914340 BFGS: 87 14:55:15 -582.403820 14.982458 BFGS: 88 14:55:15 -584.732422 14.998146 BFGS: 89 14:55:15 -586.805555 14.968783 BFGS: 90 14:55:16 -588.656110 14.895328 BFGS: 91 14:55:16 -590.329901 14.798997 BFGS: 92 14:55:16 -591.879679 14.675507 BFGS: 93 14:55:16 -593.343955 14.533620 BFGS: 94 14:55:16 -594.755967 14.387429 BFGS: 95 14:55:16 -596.135146 14.226489 BFGS: 96 14:55:16 -597.503469 14.059249 BFGS: 97 14:55:16 -598.874233 13.887663 BFGS: 98 14:55:16 -600.257493 13.713285 BFGS: 99 14:55:17 -601.661393 13.541118 BFGS: 100 14:55:17 -603.087547 13.359352 BFGS: 101 14:55:17 -604.542785 13.174884 BFGS: 102 14:55:17 -606.029875 12.987451 BFGS: 103 14:55:17 -607.551251 12.796755 BFGS: 104 14:55:17 -609.108899 12.602414 BFGS: 105 14:55:17 -610.704491 12.408045 BFGS: 106 14:55:17 -612.339712 12.206194 BFGS: 107 14:55:17 -614.014845 11.999324 BFGS: 108 14:55:18 -615.732590 11.784653 BFGS: 109 14:55:18 -617.465940 11.565507 BFGS: 110 14:55:18 -619.199561 11.344026 BFGS: 111 14:55:18 -620.931554 11.119742 BFGS: 112 14:55:18 -622.660706 10.896741 BFGS: 113 14:55:18 -624.384765 10.693661 BFGS: 114 14:55:18 -626.101138 10.673975 BFGS: 115 14:55:18 -627.806526 10.651098 BFGS: 116 14:55:18 -629.500089 10.619518 BFGS: 117 14:55:19 -631.179708 10.582671 BFGS: 118 14:55:19 -632.843458 10.539411 BFGS: 119 14:55:19 -634.489968 10.489004 BFGS: 120 14:55:19 -636.118456 10.430773 BFGS: 121 14:55:19 -637.729208 10.365356 BFGS: 122 14:55:19 -639.320428 10.288865 BFGS: 123 14:55:19 -640.893838 10.206764 BFGS: 124 14:55:19 -642.449267 10.109272 BFGS: 125 14:55:19 -643.987698 10.000582 BFGS: 126 14:55:19 -645.509918 9.879443 BFGS: 127 14:55:19 -647.018791 9.744522 BFGS: 128 14:55:19 -648.510850 9.595328 BFGS: 129 14:55:20 -649.988027 9.433306 BFGS: 130 14:55:20 -651.440975 9.252640 BFGS: 131 14:55:20 -652.856016 9.061006 BFGS: 132 14:55:20 -654.233956 8.854332 BFGS: 133 14:55:20 -655.576053 8.628082 BFGS: 134 14:55:20 -656.882832 8.389718 BFGS: 135 14:55:20 -658.153636 8.128472 BFGS: 136 14:55:20 -659.387420 7.848943 BFGS: 137 14:55:20 -660.582860 7.550201 BFGS: 138 14:55:21 -661.739209 7.230800 BFGS: 139 14:55:21 -662.852513 6.889974 BFGS: 140 14:55:21 -663.920879 6.532246 BFGS: 141 14:55:21 -664.941097 6.154063 BFGS: 142 14:55:21 -665.909538 5.746507 BFGS: 143 14:55:21 -666.826480 5.316479 BFGS: 144 14:55:21 -667.686873 4.854369 BFGS: 145 14:55:21 -668.488909 4.367068 BFGS: 146 14:55:21 -669.228807 3.844520 BFGS: 147 14:55:21 -669.905019 3.296652 BFGS: 148 14:55:21 -670.513334 2.703649 BFGS: 149 14:55:22 -671.053481 2.073032 BFGS: 150 14:55:22 -671.521901 1.757976 BFGS: 151 14:55:22 -671.917644 1.739784 BFGS: 152 14:55:22 -672.239458 1.753809 BFGS: 153 14:55:22 -672.464125 1.801640 BFGS: 154 14:55:22 -672.637074 1.883668 BFGS: 155 14:55:22 -672.799405 2.294431 BFGS: 156 14:55:22 -672.974674 2.880444 BFGS: 157 14:55:22 -673.168956 3.437200 BFGS: 158 14:55:22 -673.372987 4.002555 BFGS: 159 14:55:23 -673.578094 4.522349 BFGS: 160 14:55:23 -673.804306 5.043672 BFGS: 161 14:55:23 -674.052557 5.545840 BFGS: 162 14:55:23 -674.318490 6.066748 BFGS: 163 14:55:23 -674.572716 6.663869 BFGS: 164 14:55:23 -674.896189 7.160921 BFGS: 165 14:55:23 -675.223868 7.700419 BFGS: 166 14:55:23 -675.567158 8.245037 BFGS: 167 14:55:23 -675.923089 8.814295 BFGS: 168 14:55:23 -676.291414 9.400437 BFGS: 169 14:55:23 -676.669959 10.013766 BFGS: 170 14:55:23 -677.056848 10.648322 BFGS: 171 14:55:23 -677.448960 11.315054 BFGS: 172 14:55:23 -677.841178 12.010499 BFGS: 173 14:55:23 -678.228106 12.741390 BFGS: 174 14:55:23 -678.681054 13.234047 BFGS: 175 14:55:24 -679.130711 13.773819 BFGS: 176 14:55:24 -679.587187 14.299742 BFGS: 177 14:55:24 -680.059921 14.766230 BFGS: 178 14:55:24 -680.543385 15.186532 BFGS: 179 14:55:24 -681.048325 15.490847 BFGS: 180 14:55:24 -681.570167 15.703363 BFGS: 181 14:55:24 -682.109287 15.797119 BFGS: 182 14:55:24 -682.662331 15.781151 BFGS: 183 14:55:24 -683.226874 15.656175 BFGS: 184 14:55:24 -683.800008 15.445702 BFGS: 185 14:55:24 -684.381514 15.131318 BFGS: 186 14:55:24 -684.965473 14.761625 BFGS: 187 14:55:24 -685.509938 14.352955 BFGS: 188 14:55:24 -686.013010 13.950531 BFGS: 189 14:55:24 -686.489966 13.529750 BFGS: 190 14:55:24 -686.948134 13.130356 BFGS: 191 14:55:24 -687.396344 12.712250 BFGS: 192 14:55:24 -687.837545 12.329667 BFGS: 193 14:55:25 -688.277662 11.909948 BFGS: 194 14:55:25 -688.719758 11.542235 BFGS: 195 14:55:25 -689.171542 11.095260 BFGS: 196 14:55:25 -689.630333 10.769369 BFGS: 197 14:55:25 -690.107348 10.315784 BFGS: 198 14:55:25 -690.593537 10.137981 BFGS: 199 14:55:25 -691.104875 9.961104 BFGS: 200 14:55:25 -691.641814 9.750254 BFGS: 201 14:55:25 -692.216856 9.547276 BFGS: 202 14:55:25 -692.845656 9.294385 BFGS: 203 14:55:25 -693.436744 9.080726 BFGS: 204 14:55:25 -694.051632 8.829123 BFGS: 205 14:55:25 -694.614568 8.623573 BFGS: 206 14:55:25 -695.195419 8.384151 BFGS: 207 14:55:25 -695.738813 8.190389 BFGS: 208 14:55:25 -696.301425 7.959481 BFGS: 209 14:55:25 -696.830553 7.781662 BFGS: 210 14:55:25 -697.387108 7.550008 BFGS: 211 14:55:25 -697.902991 7.397827 BFGS: 212 14:55:26 -698.458394 7.159816 BFGS: 213 14:55:26 -698.963140 7.035758 BFGS: 214 14:55:26 -699.518397 6.794205 BFGS: 215 14:55:26 -700.022447 6.679140 BFGS: 216 14:55:26 -700.566725 6.591858 BFGS: 217 14:55:26 -701.077652 6.500609 BFGS: 218 14:55:26 -701.612252 6.416234 BFGS: 219 14:55:26 -702.125465 6.323742 BFGS: 220 14:55:26 -702.655005 6.234789 BFGS: 221 14:55:26 -703.174054 6.139931 BFGS: 222 14:55:26 -703.702925 6.048285 BFGS: 223 14:55:26 -704.224734 5.953850 BFGS: 224 14:55:26 -704.753668 5.862546 BFGS: 225 14:55:26 -705.277211 5.769461 BFGS: 226 14:55:26 -705.806721 5.680893 BFGS: 227 14:55:26 -706.331239 5.591017 BFGS: 228 14:55:26 -706.862470 5.519244 BFGS: 229 14:55:26 -707.388331 5.609644 BFGS: 230 14:55:27 -707.920547 5.698465 BFGS: 231 14:55:27 -708.445077 5.786471 BFGS: 232 14:55:27 -708.958746 5.865407 BFGS: 233 14:55:27 -709.466522 5.938803 BFGS: 234 14:55:27 -709.965307 6.009137 BFGS: 235 14:55:27 -710.459946 6.074875 BFGS: 236 14:55:27 -710.946383 6.138105 BFGS: 237 14:55:27 -711.430104 6.196399 BFGS: 238 14:55:27 -711.905807 6.253497 BFGS: 239 14:55:27 -712.379712 6.306125 BFGS: 240 14:55:27 -712.847783 6.358007 BFGS: 241 14:55:27 -713.313439 6.406255 BFGS: 242 14:55:27 -713.774550 6.451220 BFGS: 243 14:55:27 -714.229957 6.500748 BFGS: 244 14:55:27 -714.682934 6.550276 BFGS: 245 14:55:27 -715.134354 6.590312 BFGS: 246 14:55:28 -715.583196 6.628012 BFGS: 247 14:55:28 -716.030440 6.663726 BFGS: 248 14:55:28 -716.475021 6.702165 BFGS: 249 14:55:28 -716.917667 6.737578 BFGS: 250 14:55:28 -717.357682 6.767843 BFGS: 251 14:55:28 -717.796383 6.796924 BFGS: 252 14:55:28 -718.232794 6.829539 BFGS: 253 14:55:28 -718.667013 6.854171 BFGS: 254 14:55:28 -719.099487 6.878081 BFGS: 255 14:55:28 -719.530353 6.905817 BFGS: 256 14:55:28 -719.959368 6.926182 BFGS: 257 14:55:28 -720.386892 6.945314 BFGS: 258 14:55:28 -720.812478 6.963220 BFGS: 259 14:55:28 -721.236648 6.979521 BFGS: 260 14:55:28 -721.658858 6.994566 BFGS: 261 14:55:28 -722.079806 7.007353 BFGS: 262 14:55:29 -722.499145 7.029374 BFGS: 263 14:55:29 -722.914405 7.038000 BFGS: 264 14:55:29 -723.329135 7.048392 BFGS: 265 14:55:29 -723.743795 7.061481 BFGS: 266 14:55:29 -724.156088 7.067913 BFGS: 267 14:55:29 -724.568441 7.078449 BFGS: 268 14:55:29 -724.978074 7.082208 BFGS: 269 14:55:29 -725.387949 7.092698 BFGS: 270 14:55:29 -725.794747 7.098009 BFGS: 271 14:55:29 -726.202050 7.101919 BFGS: 272 14:55:29 -726.606365 7.100754 BFGS: 273 14:55:29 -727.010738 7.097387 BFGS: 274 14:55:29 -727.412815 7.093581 BFGS: 275 14:55:29 -727.814041 7.087616 BFGS: 276 14:55:30 -728.213280 7.080645 BFGS: 277 14:55:30 -728.611431 7.079668 BFGS: 278 14:55:30 -729.007682 7.069204 BFGS: 279 14:55:30 -729.402633 7.057543 BFGS: 280 14:55:30 -729.795791 7.044393 BFGS: 281 14:55:30 -730.187350 7.029511 BFGS: 282 14:55:30 -730.577077 7.013055 BFGS: 283 14:55:30 -730.965160 6.994737 BFGS: 284 14:55:30 -731.350598 6.974948 BFGS: 285 14:55:30 -731.735359 6.969222 BFGS: 286 14:55:30 -732.117339 6.948617 BFGS: 287 14:55:30 -732.498110 6.923032 BFGS: 288 14:55:30 -732.876617 6.896713 BFGS: 289 14:55:30 -733.253456 6.867805 BFGS: 290 14:55:30 -733.628325 6.841973 BFGS: 291 14:55:31 -734.001007 6.815059 BFGS: 292 14:55:31 -734.371132 6.777802 BFGS: 293 14:55:31 -734.739650 6.738570 BFGS: 294 14:55:31 -735.104998 6.700092 BFGS: 295 14:55:31 -735.468615 6.658468 BFGS: 296 14:55:31 -735.829377 6.614622 BFGS: 297 14:55:31 -736.187966 6.567639 BFGS: 298 14:55:31 -736.543497 6.518508 BFGS: 299 14:55:31 -736.896603 6.468545 BFGS: 300 14:55:31 -737.246230 6.413477 BFGS: 301 14:55:31 -737.593218 6.355309 BFGS: 302 14:55:31 -737.936687 6.294619 BFGS: 303 14:55:31 -738.277194 6.238193 BFGS: 304 14:55:31 -738.613489 6.170290 BFGS: 305 14:55:31 -738.947069 6.103263 BFGS: 306 14:55:31 -739.276309 6.027176 BFGS: 307 14:55:31 -739.601814 5.949021 BFGS: 308 14:55:31 -739.923167 5.879423 BFGS: 309 14:55:31 -740.241821 5.800426 BFGS: 310 14:55:32 -740.555318 5.710579 BFGS: 311 14:55:32 -740.864809 5.616567 BFGS: 312 14:55:32 -741.169198 5.519026 BFGS: 313 14:55:32 -741.469024 5.416006 BFGS: 314 14:55:32 -741.763173 5.309147 BFGS: 315 14:55:32 -742.052168 5.196098 BFGS: 316 14:55:32 -742.334935 5.083502 BFGS: 317 14:55:32 -742.612320 4.959243 BFGS: 318 14:55:32 -742.882764 4.831733 BFGS: 319 14:55:32 -743.147537 4.696094 BFGS: 320 14:55:32 -743.404360 4.556871 BFGS: 321 14:55:32 -743.655329 4.419263 BFGS: 322 14:55:32 -743.896829 4.262223 BFGS: 323 14:55:32 -744.132149 4.100620 BFGS: 324 14:55:32 -744.357803 3.944539 BFGS: 325 14:55:32 -744.576089 3.765006 BFGS: 326 14:55:32 -744.783907 3.584410 BFGS: 327 14:55:32 -744.983594 3.390661 BFGS: 328 14:55:33 -745.171684 3.193375 BFGS: 329 14:55:33 -745.350268 2.982468 BFGS: 330 14:55:33 -745.516381 2.766543 BFGS: 331 14:55:33 -745.671463 2.536818 BFGS: 332 14:55:33 -745.813066 2.300557 BFGS: 333 14:55:33 -745.942005 2.050131 BFGS: 334 14:55:33 -746.056319 1.790444 BFGS: 335 14:55:33 -746.156176 1.517647 BFGS: 336 14:55:33 -746.239838 1.353313 BFGS: 337 14:55:33 -746.307291 1.273139 BFGS: 338 14:55:33 -746.356779 1.188208 BFGS: 339 14:55:33 -746.388538 1.089440 BFGS: 340 14:55:33 -746.401389 0.985100 BFGS: 341 14:55:33 -746.404366 0.968694 BFGS: 342 14:55:33 -746.414810 0.983877 BFGS: 343 14:55:33 -746.435356 1.009812 BFGS: 344 14:55:34 -746.449975 0.923071 BFGS: 345 14:55:34 -746.458128 0.710042 BFGS: 346 14:55:34 -746.460284 0.699901 BFGS: 347 14:55:34 -746.462504 0.741044 BFGS: 348 14:55:34 -746.465209 0.789261 BFGS: 349 14:55:34 -746.469754 0.839176 BFGS: 350 14:55:34 -746.478880 0.904684 BFGS: 351 14:55:34 -746.491545 0.957731 BFGS: 352 14:55:34 -746.506923 1.005021 BFGS: 353 14:55:34 -746.524361 1.049123 BFGS: 354 14:55:34 -746.543293 1.091232 BFGS: 355 14:55:34 -746.563292 1.131657 BFGS: 356 14:55:34 -746.584019 1.174549 BFGS: 357 14:55:34 -746.605194 1.253887 BFGS: 358 14:55:35 -746.626994 1.331037 BFGS: 359 14:55:35 -746.649676 1.413601 BFGS: 360 14:55:35 -746.672345 1.492444 BFGS: 361 14:55:35 -746.695351 1.564811 BFGS: 362 14:55:35 -746.720721 1.662631 BFGS: 363 14:55:35 -746.745667 1.743030 BFGS: 364 14:55:35 -746.770333 1.819618 BFGS: 365 14:55:35 -746.794937 1.893513 BFGS: 366 14:55:35 -746.819535 1.965699 BFGS: 367 14:55:35 -746.844423 2.034647 BFGS: 368 14:55:35 -746.869206 2.102802 BFGS: 369 14:55:35 -746.894217 2.173464 BFGS: 370 14:55:35 -746.919205 2.242158 BFGS: 371 14:55:35 -746.944154 2.309894 BFGS: 372 14:55:35 -746.968738 2.369558 BFGS: 373 14:55:35 -746.993515 2.436092 BFGS: 374 14:55:35 -747.018126 2.501656 BFGS: 375 14:55:36 -747.042584 2.566843 BFGS: 376 14:55:36 -747.066841 2.631723 BFGS: 377 14:55:36 -747.090863 2.696264 BFGS: 378 14:55:36 -747.114612 2.760495 BFGS: 379 14:55:36 -747.138253 2.824426 BFGS: 380 14:55:36 -747.161134 2.883959 BFGS: 381 14:55:36 -747.183926 2.946023 BFGS: 382 14:55:36 -747.206355 3.008523 BFGS: 383 14:55:36 -747.228487 3.071069 BFGS: 384 14:55:36 -747.250397 3.132407 BFGS: 385 14:55:36 -747.271029 3.184392 BFGS: 386 14:55:36 -747.291650 3.245260 BFGS: 387 14:55:36 -747.311909 3.305728 BFGS: 388 14:55:36 -747.331604 3.366253 BFGS: 389 14:55:36 -747.350855 3.428624 BFGS: 390 14:55:36 -747.369566 3.490322 BFGS: 391 14:55:36 -747.387783 3.551968 BFGS: 392 14:55:36 -747.405613 3.613489 BFGS: 393 14:55:37 -747.423044 3.672602 BFGS: 394 14:55:37 -747.440080 3.727630 BFGS: 395 14:55:37 -747.456691 3.781314 BFGS: 396 14:55:37 -747.473793 3.837553 BFGS: 397 14:55:37 -747.491746 3.894954 BFGS: 398 14:55:37 -747.510568 3.950646 BFGS: 399 14:55:37 -747.531016 4.001123 BFGS: 400 14:55:37 -747.554155 4.049455 BFGS: 401 14:55:37 -747.581373 4.093079 BFGS: 402 14:55:37 -747.612686 4.127705 BFGS: 403 14:55:37 -747.651557 4.154068 BFGS: 404 14:55:37 -747.698374 4.165355 BFGS: 405 14:55:37 -747.755218 4.157562 BFGS: 406 14:55:37 -747.822718 4.121216 BFGS: 407 14:55:38 -747.905447 4.054999 BFGS: 408 14:55:38 -748.003236 3.942410 BFGS: 409 14:55:38 -748.124745 3.760747 BFGS: 410 14:55:38 -748.272893 3.465057 BFGS: 411 14:55:38 -748.455879 2.950544 BFGS: 412 14:55:38 -748.665870 1.781893 BFGS: 413 14:55:38 -748.721480 1.170976 BFGS: 414 14:55:38 -748.759276 0.770943 BFGS: 415 14:55:38 -748.788505 0.701608 BFGS: 416 14:55:38 -748.809422 0.642607 BFGS: 417 14:55:38 -748.821862 0.664399 BFGS: 418 14:55:38 -748.827726 0.647629 BFGS: 419 14:55:38 -748.834778 0.577219 BFGS: 420 14:55:39 -748.846406 0.376084 BFGS: 421 14:55:39 -748.856152 0.223467 BFGS: 422 14:55:39 -748.861675 0.220351 BFGS: 423 14:55:39 -748.864262 0.182745 BFGS: 424 14:55:39 -748.866574 0.111551 BFGS: 425 14:55:39 -748.868245 0.104640 BFGS: 426 14:55:39 -748.868946 0.072188 BFGS: 427 14:55:39 -748.869071 0.018301 BFGS: 428 14:55:39 -748.869087 0.005375 BFGS: 429 14:55:39 -748.869088 0.001038 BFGS: 430 14:55:39 -748.869089 0.000212 BFGS: 431 14:55:39 -748.869089 0.000057 BFGS: 432 14:55:39 -748.869089 0.000012 BFGS: 433 14:55:40 -748.869089 0.000002 BFGS: 434 14:55:40 -748.869089 0.000000 BFGS: 435 14:55:40 -748.869089 0.000000 BFGS: 436 14:55:40 -748.869089 0.000000 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