element(s): ['Ag', 'O'] AFLOW prototype label: A3B4_mP14_14_ae_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9032', '1.5834293', '0.97636875', '142.9688', '0.71032317', '0.64231624', '0.7602652', '0.52075613', '0.54790584', '0.29360513', '0.95922635', '0.81066349', '0.78473'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'Ag', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.28967683 0.64231624 0.95005797] [0.47924387 0.54790584 0.227151 ] [0.04077365 0.81066349 0.17449635]] spacegroup = 14 cell = [[3.7073, 0, 0], [0, 9.3473, 0], [1.6341626024692, 0, 5.527182851932]] ========================================= Step Time Energy fmax BFGS: 0 08:59:49 -129.378521 7.525477 BFGS: 1 08:59:49 -130.994448 7.880288 BFGS: 2 08:59:49 -132.420053 8.191275 BFGS: 3 08:59:49 -133.846199 8.501339 BFGS: 4 08:59:50 -135.296791 8.829496 BFGS: 5 08:59:50 -136.779672 9.169933 BFGS: 6 08:59:50 -138.306473 9.514663 BFGS: 7 08:59:50 -139.883972 9.864914 BFGS: 8 08:59:50 -141.516546 10.213141 BFGS: 9 08:59:50 -143.208890 10.556410 BFGS: 10 08:59:50 -144.964680 10.894990 BFGS: 11 08:59:50 -146.784800 11.221885 BFGS: 12 08:59:50 -148.664178 11.524137 BFGS: 13 08:59:50 -150.596172 11.803897 BFGS: 14 08:59:50 -152.566563 12.037264 BFGS: 15 08:59:50 -154.563558 12.225057 BFGS: 16 08:59:50 -156.562509 12.339722 BFGS: 17 08:59:50 -158.563058 12.432804 BFGS: 18 08:59:50 -160.500970 12.399677 BFGS: 19 08:59:50 -162.454239 12.344545 BFGS: 20 08:59:50 -164.406118 12.245925 BFGS: 21 08:59:51 -166.347573 12.100155 BFGS: 22 08:59:51 -168.285024 11.909492 BFGS: 23 08:59:51 -170.218786 11.670303 BFGS: 24 08:59:51 -172.150794 11.390518 BFGS: 25 08:59:51 -174.034986 11.062329 BFGS: 26 08:59:51 -175.861536 10.682041 BFGS: 27 08:59:51 -177.627478 10.589531 BFGS: 28 08:59:51 -179.323137 10.697492 BFGS: 29 08:59:51 -180.961761 10.806952 BFGS: 30 08:59:51 -182.539203 10.918156 BFGS: 31 08:59:51 -184.090254 11.060245 BFGS: 32 08:59:51 -185.573931 11.159544 BFGS: 33 08:59:51 -187.099719 11.348967 BFGS: 34 08:59:51 -188.592791 11.499672 BFGS: 35 08:59:51 -190.088169 11.634062 BFGS: 36 08:59:51 -191.608565 11.782513 BFGS: 37 08:59:51 -193.162609 11.996932 BFGS: 38 08:59:51 -194.769654 12.668474 BFGS: 39 08:59:52 -196.454694 13.360933 BFGS: 40 08:59:52 -198.251169 14.069895 BFGS: 41 08:59:52 -200.211259 14.799508 BFGS: 42 08:59:52 -202.411764 15.556246 BFGS: 43 08:59:52 -204.949947 16.346719 BFGS: 44 08:59:52 -207.786521 17.125639 BFGS: 45 08:59:52 -210.940180 18.331747 BFGS: 46 08:59:52 -214.352612 19.140876 BFGS: 47 08:59:52 -217.671779 18.804470 BFGS: 48 08:59:52 -220.582794 18.609648 BFGS: 49 08:59:52 -223.104334 18.009409 BFGS: 50 08:59:52 -225.529500 16.992020 BFGS: 51 08:59:52 -227.840466 15.671623 BFGS: 52 08:59:52 -229.911502 14.200811 BFGS: 53 08:59:52 -231.641717 12.640208 BFGS: 54 08:59:52 -232.933995 10.938909 BFGS: 55 08:59:52 -233.605931 9.482733 BFGS: 56 08:59:52 -233.986188 8.319073 BFGS: 57 08:59:52 -234.340615 7.420763 BFGS: 58 08:59:52 -234.698605 7.119634 BFGS: 59 08:59:53 -235.059885 7.121618 BFGS: 60 08:59:53 -235.411874 7.021092 BFGS: 61 08:59:53 -235.750692 6.922360 BFGS: 62 08:59:53 -236.066460 6.723378 BFGS: 63 08:59:53 -236.358842 6.540450 BFGS: 64 08:59:53 -236.623052 6.241391 BFGS: 65 08:59:53 -236.866650 5.966696 BFGS: 66 08:59:53 -237.088833 5.566424 BFGS: 67 08:59:53 -237.303456 5.214755 BFGS: 68 08:59:53 -237.508364 4.775093 BFGS: 69 08:59:53 -237.715062 4.383207 BFGS: 70 08:59:54 -237.919732 3.964749 BFGS: 71 08:59:54 -238.129434 3.595825 BFGS: 72 08:59:54 -238.339729 3.672268 BFGS: 73 08:59:54 -238.554133 3.915397 BFGS: 74 08:59:54 -238.770113 4.142929 BFGS: 75 08:59:55 -238.990692 4.351741 BFGS: 76 08:59:55 -239.213686 4.548644 BFGS: 77 08:59:55 -239.440958 4.733155 BFGS: 78 08:59:55 -239.669217 4.912755 BFGS: 79 08:59:55 -239.899975 5.083398 BFGS: 80 08:59:55 -240.132554 5.255951 BFGS: 81 08:59:55 -240.367629 5.418519 BFGS: 82 08:59:55 -240.605390 5.572859 BFGS: 83 08:59:55 -240.845609 5.718418 BFGS: 84 08:59:55 -241.088434 5.850923 BFGS: 85 08:59:55 -241.333947 5.968865 BFGS: 86 08:59:55 -241.581826 6.066499 BFGS: 87 08:59:56 -241.831424 6.150131 BFGS: 88 08:59:56 -242.082460 6.206251 BFGS: 89 08:59:56 -242.334820 6.226084 BFGS: 90 08:59:56 -242.587940 6.202358 BFGS: 91 08:59:56 -242.840654 6.137729 BFGS: 92 08:59:57 -243.092521 6.023902 BFGS: 93 08:59:57 -243.342758 5.856443 BFGS: 94 08:59:57 -243.590597 5.629827 BFGS: 95 08:59:57 -243.835905 5.338295 BFGS: 96 08:59:57 -244.077644 4.985805 BFGS: 97 08:59:57 -244.314881 4.578464 BFGS: 98 08:59:57 -244.547576 4.136751 BFGS: 99 08:59:57 -244.775076 3.665216 BFGS: 100 08:59:57 -244.998157 3.263995 BFGS: 101 08:59:57 -245.216637 3.379483 BFGS: 102 08:59:58 -245.432587 3.470379 BFGS: 103 08:59:58 -245.645998 3.564461 BFGS: 104 08:59:58 -245.858439 3.668212 BFGS: 105 08:59:58 -246.071867 3.778442 BFGS: 106 08:59:58 -246.285602 3.923832 BFGS: 107 08:59:59 -246.505053 4.033932 BFGS: 108 08:59:59 -246.728845 4.158369 BFGS: 109 08:59:59 -246.952974 4.184515 BFGS: 110 08:59:59 -247.178454 4.221137 BFGS: 111 08:59:59 -247.403161 4.287829 BFGS: 112 08:59:59 -247.630574 4.321119 BFGS: 113 09:00:00 -247.857764 4.343018 BFGS: 114 09:00:00 -248.084416 4.719318 BFGS: 115 09:00:00 -248.308542 5.069636 BFGS: 116 09:00:00 -248.529758 5.428357 BFGS: 117 09:00:00 -248.746489 5.750785 BFGS: 118 09:00:00 -248.958005 6.096079 BFGS: 119 09:00:01 -249.162605 6.390516 BFGS: 120 09:00:01 -249.359631 6.720362 BFGS: 121 09:00:01 -249.549516 6.992506 BFGS: 122 09:00:01 -249.729203 7.326029 BFGS: 123 09:00:01 -249.901304 7.588060 BFGS: 124 09:00:01 -250.061819 7.918942 BFGS: 125 09:00:02 -250.214849 8.185825 BFGS: 126 09:00:02 -250.355288 8.502497 BFGS: 127 09:00:02 -250.488216 8.773675 BFGS: 128 09:00:02 -250.608693 9.079378 BFGS: 129 09:00:02 -250.723372 9.347389 BFGS: 130 09:00:02 -250.825786 9.645621 BFGS: 131 09:00:03 -250.925368 9.896186 BFGS: 132 09:00:03 -251.013314 10.184607 BFGS: 133 09:00:03 -251.101381 10.406649 BFGS: 134 09:00:03 -251.179457 10.670805 BFGS: 135 09:00:03 -251.258966 10.866477 BFGS: 136 09:00:04 -251.332887 11.085719 BFGS: 137 09:00:04 -251.408127 11.248319 BFGS: 138 09:00:04 -251.480877 11.415008 BFGS: 139 09:00:04 -251.555234 11.538550 BFGS: 140 09:00:04 -251.629789 11.647665 BFGS: 141 09:00:05 -251.707199 11.718133 BFGS: 142 09:00:05 -251.785964 11.768358 BFGS: 143 09:00:05 -251.867433 11.792974 BFGS: 144 09:00:05 -251.953093 11.785273 BFGS: 145 09:00:05 -252.042908 11.751581 BFGS: 146 09:00:06 -252.137145 11.684721 BFGS: 147 09:00:06 -252.236017 11.590054 BFGS: 148 09:00:06 -252.339605 11.459299 BFGS: 149 09:00:06 -252.447953 11.295202 BFGS: 150 09:00:06 -252.560781 11.091474 BFGS: 151 09:00:06 -252.677621 10.846161 BFGS: 152 09:00:06 -252.797886 10.554865 BFGS: 153 09:00:06 -252.920781 10.215860 BFGS: 154 09:00:06 -253.046066 9.813012 BFGS: 155 09:00:06 -253.173469 9.336351 BFGS: 156 09:00:07 -253.301692 8.770479 BFGS: 157 09:00:07 -253.432254 8.071045 BFGS: 158 09:00:07 -253.566637 7.177477 BFGS: 159 09:00:07 -253.685262 6.396832 BFGS: 160 09:00:07 -253.829309 5.955583 BFGS: 161 09:00:07 -254.036162 5.947941 BFGS: 162 09:00:08 -254.294527 6.390569 BFGS: 163 09:00:08 -254.558266 6.981286 BFGS: 164 09:00:08 -254.799509 7.490747 BFGS: 165 09:00:08 -254.994690 7.797690 BFGS: 166 09:00:08 -255.179505 8.054662 BFGS: 167 09:00:08 -255.352883 8.256661 BFGS: 168 09:00:08 -255.521741 8.447421 BFGS: 169 09:00:08 -255.685812 8.619427 BFGS: 170 09:00:09 -255.847701 8.788892 BFGS: 171 09:00:09 -256.005488 8.947207 BFGS: 172 09:00:09 -256.160416 9.104217 BFGS: 173 09:00:09 -256.310926 9.253230 BFGS: 174 09:00:09 -256.455821 9.396204 BFGS: 175 09:00:09 -256.596542 9.534432 BFGS: 176 09:00:10 -256.730122 9.666699 BFGS: 177 09:00:10 -256.859608 9.787409 BFGS: 178 09:00:10 -256.978828 9.909747 BFGS: 179 09:00:10 -257.096461 10.007682 BFGS: 180 09:00:10 -257.202306 10.124220 BFGS: 181 09:00:10 -257.309650 10.196516 BFGS: 182 09:00:10 -257.403120 10.317422 BFGS: 183 09:00:11 -257.504710 10.357196 BFGS: 184 09:00:11 -257.592091 10.480449 BFGS: 185 09:00:11 -257.693323 10.509044 BFGS: 186 09:00:11 -257.785561 10.609147 BFGS: 187 09:00:11 -257.894050 10.645908 BFGS: 188 09:00:12 -258.003930 10.712156 BFGS: 189 09:00:12 -258.130654 10.744853 BFGS: 190 09:00:12 -258.265107 10.790302 BFGS: 191 09:00:12 -258.419877 10.810450 BFGS: 192 09:00:12 -258.585690 10.823921 BFGS: 193 09:00:13 -258.774188 10.808844 BFGS: 194 09:00:13 -258.974502 10.769741 BFGS: 195 09:00:13 -259.197773 10.686082 BFGS: 196 09:00:14 -259.429015 10.558164 BFGS: 197 09:00:14 -259.681699 10.353512 BFGS: 198 09:00:14 -259.941484 10.033257 BFGS: 199 09:00:14 -260.211237 9.621134 BFGS: 200 09:00:15 -260.510913 8.747901 BFGS: 201 09:00:15 -260.753092 8.165613 BFGS: 202 09:00:15 -261.073675 6.249461 BFGS: 203 09:00:15 -261.386760 4.327409 BFGS: 204 09:00:16 -261.643069 3.091781 BFGS: 205 09:00:16 -261.860430 2.763682 BFGS: 206 09:00:16 -262.066252 1.496173 BFGS: 207 09:00:16 -262.117840 1.422476 BFGS: 208 09:00:16 -262.141659 0.668430 BFGS: 209 09:00:17 -262.157474 0.578479 BFGS: 210 09:00:17 -262.162371 0.688174 BFGS: 211 09:00:17 -262.162904 0.784405 BFGS: 212 09:00:17 -262.163170 0.811437 BFGS: 213 09:00:17 -262.163303 0.810914 BFGS: 214 09:00:18 -262.163403 0.797765 BFGS: 215 09:00:18 -262.163524 0.779948 BFGS: 216 09:00:18 -262.163726 0.755374 BFGS: 217 09:00:18 -262.164081 0.723054 BFGS: 218 09:00:19 -262.164623 0.698477 BFGS: 219 09:00:19 -262.165578 0.678478 BFGS: 220 09:00:19 -262.167090 0.674769 BFGS: 221 09:00:19 -262.169274 0.680729 BFGS: 222 09:00:20 -262.171675 0.684964 BFGS: 223 09:00:20 -262.174255 0.687261 BFGS: 224 09:00:20 -262.176971 0.686796 BFGS: 225 09:00:20 -262.179777 0.687899 BFGS: 226 09:00:21 -262.182649 0.685019 BFGS: 227 09:00:21 -262.185571 0.681696 BFGS: 228 09:00:21 -262.188527 0.678357 BFGS: 229 09:00:21 -262.191508 0.674326 BFGS: 230 09:00:21 -262.194506 0.670203 BFGS: 231 09:00:21 -262.197516 0.665977 BFGS: 232 09:00:21 -262.200533 0.661708 BFGS: 233 09:00:21 -262.203552 0.657414 BFGS: 234 09:00:21 -262.206570 0.653105 BFGS: 235 09:00:22 -262.209586 0.648787 BFGS: 236 09:00:22 -262.212596 0.644475 BFGS: 237 09:00:22 -262.215600 0.640188 BFGS: 238 09:00:22 -262.218596 0.635957 BFGS: 239 09:00:22 -262.221583 0.631818 BFGS: 240 09:00:23 -262.224571 0.630068 BFGS: 241 09:00:23 -262.227545 0.625975 BFGS: 242 09:00:23 -262.230505 0.622173 BFGS: 243 09:00:23 -262.233452 0.618697 BFGS: 244 09:00:23 -262.236386 0.615495 BFGS: 245 09:00:24 -262.239305 0.612625 BFGS: 246 09:00:24 -262.242207 0.610129 BFGS: 247 09:00:24 -262.245089 0.608055 BFGS: 248 09:00:24 -262.247950 0.636027 BFGS: 249 09:00:24 -262.250787 0.669062 BFGS: 250 09:00:25 -262.253600 0.703111 BFGS: 251 09:00:25 -262.256395 0.737865 BFGS: 252 09:00:25 -262.259150 0.773158 BFGS: 253 09:00:25 -262.261871 0.808738 BFGS: 254 09:00:26 -262.264557 0.844421 BFGS: 255 09:00:26 -262.267207 0.880009 BFGS: 256 09:00:26 -262.269821 0.909342 BFGS: 257 09:00:26 -262.272365 0.948878 BFGS: 258 09:00:26 -262.274907 0.982947 BFGS: 259 09:00:27 -262.277409 1.016404 BFGS: 260 09:00:27 -262.279878 1.034293 BFGS: 261 09:00:27 -262.282198 1.076481 BFGS: 262 09:00:27 -262.284569 1.106497 BFGS: 263 09:00:28 -262.286927 1.133776 BFGS: 264 09:00:28 -262.289269 1.158175 BFGS: 265 09:00:28 -262.291600 1.179659 BFGS: 266 09:00:28 -262.293926 1.197902 BFGS: 267 09:00:28 -262.296257 1.212633 BFGS: 268 09:00:28 -262.298601 1.223591 BFGS: 269 09:00:28 -262.300968 1.230552 BFGS: 270 09:00:28 -262.303366 1.233335 BFGS: 271 09:00:29 -262.305803 1.231810 BFGS: 272 09:00:29 -262.308288 1.225909 BFGS: 273 09:00:29 -262.310827 1.215634 BFGS: 274 09:00:29 -262.313424 1.201064 BFGS: 275 09:00:29 -262.316082 1.182365 BFGS: 276 09:00:29 -262.318809 1.155107 BFGS: 277 09:00:29 -262.321558 1.131181 BFGS: 278 09:00:30 -262.324371 1.103062 BFGS: 279 09:00:30 -262.327236 1.072134 BFGS: 280 09:00:30 -262.330148 1.038963 BFGS: 281 09:00:30 -262.333102 1.004180 BFGS: 282 09:00:30 -262.336088 0.968412 BFGS: 283 09:00:30 -262.339101 0.932256 BFGS: 284 09:00:30 -262.342133 0.938096 BFGS: 285 09:00:31 -262.345179 0.949584 BFGS: 286 09:00:31 -262.348236 0.960774 BFGS: 287 09:00:31 -262.351301 0.971733 BFGS: 288 09:00:31 -262.354373 0.982531 BFGS: 289 09:00:32 -262.357452 0.993237 BFGS: 290 09:00:32 -262.360539 1.003914 BFGS: 291 09:00:32 -262.363635 1.014618 BFGS: 292 09:00:32 -262.366743 1.025399 BFGS: 293 09:00:32 -262.369865 1.036296 BFGS: 294 09:00:32 -262.373004 1.047339 BFGS: 295 09:00:33 -262.376160 1.058553 BFGS: 296 09:00:33 -262.379337 1.069953 BFGS: 297 09:00:33 -262.382535 1.081551 BFGS: 298 09:00:33 -262.385757 1.093353 BFGS: 299 09:00:33 -262.389002 1.105361 BFGS: 300 09:00:33 -262.392273 1.117573 BFGS: 301 09:00:33 -262.395568 1.129987 BFGS: 302 09:00:33 -262.398888 1.142597 BFGS: 303 09:00:34 -262.402234 1.155398 BFGS: 304 09:00:34 -262.405603 1.168381 BFGS: 305 09:00:34 -262.408996 1.181541 BFGS: 306 09:00:34 -262.412411 1.194868 BFGS: 307 09:00:35 -262.415847 1.208360 BFGS: 308 09:00:35 -262.419305 1.221995 BFGS: 309 09:00:35 -262.422651 1.237246 BFGS: 310 09:00:35 -262.426317 1.253321 BFGS: 311 09:00:36 -262.429562 1.263083 BFGS: 312 09:00:36 -262.433184 1.280570 BFGS: 313 09:00:36 -262.436617 1.293146 BFGS: 314 09:00:36 -262.440166 1.308396 BFGS: 315 09:00:36 -262.443680 1.322332 BFGS: 316 09:00:36 -262.447232 1.337087 BFGS: 317 09:00:36 -262.450780 1.351491 BFGS: 318 09:00:36 -262.454345 1.366224 BFGS: 319 09:00:36 -262.457911 1.380871 BFGS: 320 09:00:37 -262.461485 1.395698 BFGS: 321 09:00:37 -262.465060 1.410518 BFGS: 322 09:00:37 -262.468637 1.425461 BFGS: 323 09:00:37 -262.472222 1.440329 BFGS: 324 09:00:37 -262.475792 1.459140 BFGS: 325 09:00:38 -262.479357 1.473777 BFGS: 326 09:00:38 -262.482925 1.490424 BFGS: 327 09:00:38 -262.486491 1.505909 BFGS: 328 09:00:38 -262.490054 1.521616 BFGS: 329 09:00:38 -262.493613 1.538931 BFGS: 330 09:00:39 -262.497214 1.553446 BFGS: 331 09:00:39 -262.500675 1.568977 BFGS: 332 09:00:39 -262.504289 1.586280 BFGS: 333 09:00:39 -262.507721 1.599335 BFGS: 334 09:00:40 -262.511316 1.617425 BFGS: 335 09:00:40 -262.514729 1.630275 BFGS: 336 09:00:40 -262.518282 1.647852 BFGS: 337 09:00:40 -262.521683 1.661184 BFGS: 338 09:00:41 -262.525185 1.678033 BFGS: 339 09:00:41 -262.528569 1.691811 BFGS: 340 09:00:41 -262.532022 1.708130 BFGS: 341 09:00:41 -262.535380 1.722142 BFGS: 342 09:00:41 -262.538789 1.738131 BFGS: 343 09:00:42 -262.542111 1.752192 BFGS: 344 09:00:42 -262.545476 1.767988 BFGS: 345 09:00:42 -262.548756 1.781955 BFGS: 346 09:00:42 -262.552079 1.797655 BFGS: 347 09:00:42 -262.555309 1.811399 BFGS: 348 09:00:43 -262.558591 1.825890 BFGS: 349 09:00:43 -262.561771 1.841785 BFGS: 350 09:00:43 -262.564989 1.855960 BFGS: 351 09:00:43 -262.568111 1.870567 BFGS: 352 09:00:43 -262.571295 1.886296 BFGS: 353 09:00:43 -262.574348 1.899139 BFGS: 354 09:00:44 -262.577501 1.915417 BFGS: 355 09:00:44 -262.580479 1.929540 BFGS: 356 09:00:44 -262.583572 1.944880 BFGS: 357 09:00:44 -262.586493 1.957064 BFGS: 358 09:00:44 -262.589521 1.973455 BFGS: 359 09:00:45 -262.592403 1.985589 BFGS: 360 09:00:45 -262.595346 2.000620 BFGS: 361 09:00:45 -262.598174 2.012534 BFGS: 362 09:00:45 -262.601042 2.027198 BFGS: 363 09:00:45 -262.603811 2.038824 BFGS: 364 09:00:46 -262.606605 2.052921 BFGS: 365 09:00:46 -262.609307 2.064333 BFGS: 366 09:00:46 -262.612027 2.077943 BFGS: 367 09:00:46 -262.614658 2.089071 BFGS: 368 09:00:46 -262.617304 2.102301 BFGS: 369 09:00:47 -262.619858 2.113039 BFGS: 370 09:00:47 -262.622431 2.125985 BFGS: 371 09:00:47 -262.624904 2.136224 BFGS: 372 09:00:47 -262.627367 2.157655 BFGS: 373 09:00:47 -262.629807 2.164169 BFGS: 374 09:00:47 -262.632179 2.176944 BFGS: 375 09:00:47 -262.634544 2.187642 BFGS: 376 09:00:47 -262.636826 2.197831 BFGS: 377 09:00:47 -262.639118 2.209400 BFGS: 378 09:00:47 -262.641299 2.218051 BFGS: 379 09:00:48 -262.643530 2.230182 BFGS: 380 09:00:48 -262.645573 2.241273 BFGS: 381 09:00:48 -262.647734 2.253711 BFGS: 382 09:00:48 -262.649731 2.260331 BFGS: 383 09:00:48 -262.651761 2.272671 BFGS: 384 09:00:48 -262.653695 2.279676 BFGS: 385 09:00:48 -262.655619 2.290000 BFGS: 386 09:00:49 -262.657473 2.297394 BFGS: 387 09:00:49 -262.659299 2.306404 BFGS: 388 09:00:49 -262.661069 2.311454 BFGS: 389 09:00:49 -262.662833 2.320469 BFGS: 390 09:00:49 -262.664495 2.329283 BFGS: 391 09:00:49 -262.666148 2.337661 BFGS: 392 09:00:49 -262.667722 2.343809 BFGS: 393 09:00:50 -262.669274 2.351636 BFGS: 394 09:00:50 -262.670757 2.357094 BFGS: 395 09:00:50 -262.672212 2.364193 BFGS: 396 09:00:50 -262.673601 2.369149 BFGS: 397 09:00:51 -262.674961 2.375627 BFGS: 398 09:00:51 -262.676254 2.380010 BFGS: 399 09:00:51 -262.677520 2.386001 BFGS: 400 09:00:51 -262.678716 2.389676 BFGS: 401 09:00:51 -262.679889 2.395341 BFGS: 402 09:00:52 -262.680986 2.398115 BFGS: 403 09:00:52 -262.682068 2.403659 BFGS: 404 09:00:52 -262.683064 2.405305 BFGS: 405 09:00:52 -262.684058 2.410842 BFGS: 406 09:00:52 -262.684953 2.411409 BFGS: 407 09:00:52 -262.685854 2.416459 BFGS: 408 09:00:53 -262.686657 2.416673 BFGS: 409 09:00:53 -262.687458 2.420426 BFGS: 410 09:00:53 -262.688176 2.420813 BFGS: 411 09:00:53 -262.688878 2.423249 BFGS: 412 09:00:53 -262.689512 2.423630 BFGS: 413 09:00:53 -262.690121 2.425094 BFGS: 414 09:00:54 -262.690670 2.425195 BFGS: 415 09:00:54 -262.691191 2.425931 BFGS: 416 09:00:54 -262.691656 2.425580 BFGS: 417 09:00:54 -262.692093 2.425734 BFGS: 418 09:00:54 -262.692475 2.424817 BFGS: 419 09:00:54 -262.692832 2.424515 BFGS: 420 09:00:54 -262.693134 2.422913 BFGS: 421 09:00:55 -262.693417 2.422318 BFGS: 422 09:00:55 -262.693641 2.419895 BFGS: 423 09:00:55 -262.693853 2.419097 BFGS: 424 09:00:55 -262.694008 2.415982 BFGS: 425 09:00:55 -262.694153 2.414721 BFGS: 426 09:00:55 -262.694258 2.411227 BFGS: 427 09:00:55 -262.694351 2.410072 BFGS: 428 09:00:55 -262.694438 2.407014 BFGS: 429 09:00:56 -262.694599 2.402611 BFGS: 430 09:00:56 -262.694756 2.395850 BFGS: 431 09:00:56 -262.694846 2.393867 BFGS: 432 09:00:56 -262.694884 2.388943 BFGS: 433 09:00:56 -262.694897 2.383821 BFGS: 434 09:00:56 -262.694917 2.381032 BFGS: 435 09:00:56 -262.694929 2.378312 BFGS: 436 09:00:56 -262.694945 2.379028 BFGS: 437 09:00:56 -262.695451 2.391099 BFGS: 438 09:00:56 -262.695870 2.403044 BFGS: 439 09:00:56 -262.697520 2.430403 BFGS: 440 09:00:56 -262.701111 2.482976 BFGS: 441 09:00:56 -262.710586 2.586721 BFGS: 442 09:00:56 -262.726727 2.743418 BFGS: 443 09:00:56 -262.750348 2.938523 BFGS: 444 09:00:56 -262.780254 3.149978 BFGS: 445 09:00:56 -262.809746 3.329619 BFGS: 446 09:00:56 -262.854277 3.831517 BFGS: 447 09:00:56 -262.906244 4.107575 BFGS: 448 09:00:56 -262.937009 4.215931 BFGS: 449 09:00:56 -262.954884 4.261295 BFGS: 450 09:00:57 -262.973474 4.313540 BFGS: 451 09:00:57 -262.990353 4.368557 BFGS: 452 09:00:57 -263.020286 4.491988 BFGS: 453 09:00:57 -263.049334 4.721684 BFGS: 454 09:00:57 -263.081830 4.975722 BFGS: 455 09:00:57 -263.115373 5.238061 BFGS: 456 09:00:57 -263.149723 5.503616 BFGS: 457 09:00:57 -263.188897 5.808152 BFGS: 458 09:00:57 -263.229931 6.131289 BFGS: 459 09:00:57 -263.278316 6.526205 BFGS: 460 09:00:57 -263.323088 6.904800 BFGS: 461 09:00:57 -263.357981 7.201425 BFGS: 462 09:00:57 -263.389542 7.452240 BFGS: 463 09:00:57 -263.416466 7.646440 BFGS: 464 09:00:57 -263.448006 7.836072 BFGS: 465 09:00:57 -263.471547 7.961018 BFGS: 466 09:00:58 -263.509249 8.132830 BFGS: 467 09:00:58 -263.530796 8.217158 BFGS: 468 09:00:58 -263.568972 8.348416 BFGS: 469 09:00:58 -263.595481 8.427221 BFGS: 470 09:00:58 -263.629122 8.513980 BFGS: 471 09:00:58 -263.660706 8.578906 BFGS: 472 09:00:58 -263.696250 8.643170 BFGS: 473 09:00:58 -263.731673 8.694831 BFGS: 474 09:00:58 -263.769867 8.741950 BFGS: 475 09:00:58 -263.808734 8.780539 BFGS: 476 09:00:58 -263.850014 8.813781 BFGS: 477 09:00:58 -263.892278 8.839423 BFGS: 478 09:00:58 -263.936926 8.859825 BFGS: 479 09:00:58 -263.982178 8.871548 BFGS: 480 09:00:58 -264.030592 8.879141 BFGS: 481 09:00:59 -264.078597 8.877856 BFGS: 482 09:00:59 -264.130108 8.872607 BFGS: 483 09:00:59 -264.182243 8.860226 BFGS: 484 09:00:59 -264.237775 8.841442 BFGS: 485 09:00:59 -264.292138 8.819067 BFGS: 486 09:00:59 -264.353644 8.784959 BFGS: 487 09:00:59 -264.409732 8.748192 BFGS: 488 09:00:59 -264.478094 8.702424 BFGS: 489 09:00:59 -264.536200 8.654987 BFGS: 490 09:00:59 -264.610631 8.598065 BFGS: 491 09:00:59 -264.671619 8.537103 BFGS: 492 09:00:59 -264.747320 8.464875 BFGS: 493 09:00:59 -264.816163 8.392205 BFGS: 494 09:00:59 -264.893344 8.305422 BFGS: 495 09:01:00 -264.966822 8.219056 BFGS: 496 09:01:00 -265.048685 8.120999 BFGS: 497 09:01:00 -265.128150 8.019373 BFGS: 498 09:01:00 -265.214196 7.908639 BFGS: 499 09:01:00 -265.300106 7.793133 BFGS: 500 09:01:00 -265.391146 7.670964 BFGS: 501 09:01:00 -265.483310 7.541693 BFGS: 502 09:01:00 -265.578940 7.408409 BFGS: 503 09:01:00 -265.678408 7.264989 BFGS: 504 09:01:00 -265.774806 7.130295 BFGS: 505 09:01:00 -265.883141 6.966397 BFGS: 506 09:01:00 -265.982159 6.827388 BFGS: 507 09:01:01 -266.091861 6.659621 BFGS: 508 09:01:01 -266.198339 6.505076 BFGS: 509 09:01:01 -266.308091 6.337401 BFGS: 510 09:01:01 -266.420069 6.171793 BFGS: 511 09:01:01 -266.531777 6.001560 BFGS: 512 09:01:01 -266.644973 5.830838 BFGS: 513 09:01:01 -266.758491 5.657101 BFGS: 514 09:01:01 -266.873726 5.481039 BFGS: 515 09:01:01 -266.983895 5.309047 BFGS: 516 09:01:01 -267.104121 5.123718 BFGS: 517 09:01:02 -267.204160 4.961686 BFGS: 518 09:01:02 -267.339947 4.750341 BFGS: 519 09:01:02 -267.416444 4.620572 BFGS: 520 09:01:02 -267.553260 4.393002 BFGS: 521 09:01:02 -267.634170 4.247813 BFGS: 522 09:01:02 -267.735476 4.063355 BFGS: 523 09:01:02 -267.821900 3.900900 BFGS: 524 09:01:02 -267.909651 3.727275 BFGS: 525 09:01:02 -267.989957 3.564897 BFGS: 526 09:01:02 -268.065491 3.402778 BFGS: 527 09:01:02 -268.137872 3.240392 BFGS: 528 09:01:02 -268.200494 3.091718 BFGS: 529 09:01:02 -268.263122 2.929899 BFGS: 530 09:01:03 -268.318140 2.784034 BFGS: 531 09:01:03 -268.372583 2.621532 BFGS: 532 09:01:03 -268.419085 2.475464 BFGS: 533 09:01:03 -268.464512 2.318945 BFGS: 534 09:01:03 -268.502759 2.174120 BFGS: 535 09:01:03 -268.540472 2.018849 BFGS: 536 09:01:03 -268.570762 1.875877 BFGS: 537 09:01:03 -268.601170 1.719894 BFGS: 538 09:01:03 -268.623906 1.581453 BFGS: 539 09:01:03 -268.647170 1.423329 BFGS: 540 09:01:03 -268.663274 1.331110 BFGS: 541 09:01:03 -268.680442 1.235843 BFGS: 542 09:01:04 -268.690457 1.165298 BFGS: 543 09:01:04 -268.701368 1.088712 BFGS: 544 09:01:04 -268.706618 1.000076 BFGS: 545 09:01:04 -268.711517 0.937336 BFGS: 546 09:01:04 -268.713747 0.840168 BFGS: 547 09:01:04 -268.715618 0.788024 BFGS: 548 09:01:04 -268.717561 0.713281 BFGS: 549 09:01:04 -268.720616 0.654646 BFGS: 550 09:01:04 -268.724631 0.601797 BFGS: 551 09:01:04 -268.729217 0.539262 BFGS: 552 09:01:04 -268.734204 0.481891 BFGS: 553 09:01:04 -268.739046 0.403608 BFGS: 554 09:01:04 -268.743526 0.329351 BFGS: 555 09:01:04 -268.747151 0.230502 BFGS: 556 09:01:04 -268.749930 0.158596 BFGS: 557 09:01:05 -268.751527 0.160525 BFGS: 558 09:01:05 -268.752547 0.131495 BFGS: 559 09:01:05 -268.753147 0.114075 BFGS: 560 09:01:05 -268.754215 0.190356 BFGS: 561 09:01:05 -268.754975 0.186218 BFGS: 562 09:01:05 -268.756065 0.177727 BFGS: 563 09:01:05 -268.757131 0.123736 BFGS: 564 09:01:05 -268.757788 0.118192 BFGS: 565 09:01:05 -268.758028 0.055177 BFGS: 566 09:01:05 -268.758121 0.035837 BFGS: 567 09:01:05 -268.758170 0.029122 BFGS: 568 09:01:05 -268.758215 0.017086 BFGS: 569 09:01:05 -268.758235 0.011085 BFGS: 570 09:01:05 -268.758243 0.015215 BFGS: 571 09:01:05 -268.758247 0.011008 BFGS: 572 09:01:05 -268.758249 0.005338 BFGS: 573 09:01:05 -268.758249 0.001500 BFGS: 574 09:01:05 -268.758249 0.000290 BFGS: 575 09:01:05 -268.758249 0.000103 BFGS: 576 09:01:05 -268.758249 0.000028 BFGS: 577 09:01:05 -268.758249 0.000009 BFGS: 578 09:01:05 -268.758249 0.000003 BFGS: 579 09:01:05 -268.758249 0.000000 BFGS: 580 09:01:05 -268.758249 0.000000 BFGS: 581 09:01:06 -268.758249 0.000000 BFGS: 582 09:01:06 -268.758249 0.000000 BFGS: 583 09:01:06 -268.758249 0.000000 BFGS: 584 09:01:06 -268.758249 0.000000 BFGS: 585 09:01:06 -268.758249 0.000000 Minimization converged after 585 steps. Maximum force component: 6.3237571321599455e-09 eV/Angstrom Maximum stress component: 3.3591718943610716e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0. 0. 0. ] [1. 0.5 0.5 ] [0.33534798 0.62800247 0.83232601] [0.66465202 0.12800247 0.66767399] [0.66465202 0.37199753 0.16767399] [0.33534798 0.87199753 0.33232601] [0.78482255 0.68009081 0.25193321] [0.21517745 0.18009081 0.24806679] [0.21517745 0.31990919 0.74806679] [0.78482255 0.81990919 0.75193321] [0.78482255 0.81990919 0.46324425] [0.21517745 0.31990919 0.03675575] [0.21517745 0.18009081 0.53675575] [0.78482255 0.68009081 0.96324425]] cellpar = Cell([[2.829456591895046, -3.1445962910747385e-17, -3.246909168233522], [1.519173162570797e-16, 6.20831164676671, 1.332059298038982e-16], [4.441454226238927, -4.528502319369838e-18, 0.7467993060687318]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.92501116e-09 2.80203550e-09 7.99901591e-10] [ 2.92501116e-09 2.80203550e-09 -7.99901591e-10] [ 2.92501116e-09 -2.80203550e-09 -7.99901591e-10] [-2.92501116e-09 -2.80203550e-09 7.99901591e-10] [ 4.92706309e-09 -5.04424495e-09 7.28226451e-10] [-4.92706309e-09 -5.04424495e-09 -7.28226451e-10] [-4.92706309e-09 5.04424495e-09 -7.28226451e-10] [ 4.92706309e-09 5.04424495e-09 7.28226451e-10] [-3.86949614e-09 -6.32375713e-09 1.13896729e-09] [ 3.86949614e-09 -6.32375713e-09 -1.13896729e-09] [ 3.86949614e-09 6.32375713e-09 -1.13896729e-09] [-3.86949614e-09 6.32375713e-09 1.13896729e-09]] stress = [-2.23331908e-10 3.35917189e-10 5.22525829e-11 -4.13700692e-25 -1.19879187e-10 -8.77103769e-26] energy per atom = -19.19701780035991 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4_mP14_14_ae_2e, while relaxed is A3B4_oC28_64_af_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.