element(s): ['O', 'P'] AFLOW prototype label: A2B_mC48_15_2e3f_2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.9738', '1.0586336', '0.73534661', '82.5225', '0.37973742', '0.04128251', '0.59141584', '0.29167574', '0.5221326', '0.65798696', '0.2904183', '0.8439076', '0.25233968', '0.96564056', '0.61325299', '0.53854363', '0.18677358', '0.93956661', '0.13882294', '0.88278211', '0.67628171'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'P', 'P'] representative atom coordinates = [[0. 0.62026258 0.25 ] [0. 0.95871749 0.25 ] [0.40858416 0.29167574 0.4778674 ] [0.34201304 0.2904183 0.1560924 ] [0.74766032 0.96564056 0.38674701] [0.46145637 0.18677358 0.06043339] [0.86117706 0.88278211 0.32371829]] spacegroup = 15 cell = [[9.9738, 0, 0], [0, 10.5586, 0], [0.95444963157671, 0, 7.2718302744758]] ========================================= Step Time Energy fmax BFGS: 0 15:47:52 -224.166409 6.117547 BFGS: 1 15:47:53 -228.288430 2.686524 BFGS: 2 15:47:53 -230.785503 1.707659 BFGS: 3 15:47:54 -231.908828 0.845946 BFGS: 4 15:47:55 -232.305001 0.562763 BFGS: 5 15:47:56 -232.375178 0.226333 BFGS: 6 15:47:57 -232.395748 0.155193 BFGS: 7 15:47:58 -232.408802 0.190342 BFGS: 8 15:47:59 -232.419895 0.151103 BFGS: 9 15:47:59 -232.429513 0.140875 BFGS: 10 15:47:59 -232.438140 0.127293 BFGS: 11 15:48:00 -232.443578 0.118145 BFGS: 12 15:48:00 -232.447114 0.117334 BFGS: 13 15:48:01 -232.451054 0.115190 BFGS: 14 15:48:01 -232.456858 0.110438 BFGS: 15 15:48:02 -232.465207 0.123718 BFGS: 16 15:48:02 -232.476524 0.161205 BFGS: 17 15:48:03 -232.489148 0.180595 BFGS: 18 15:48:03 -232.502691 0.191039 BFGS: 19 15:48:04 -232.516853 0.179324 BFGS: 20 15:48:05 -232.531245 0.155849 BFGS: 21 15:48:05 -232.545612 0.151022 BFGS: 22 15:48:06 -232.559787 0.169679 BFGS: 23 15:48:06 -232.573655 0.178236 BFGS: 24 15:48:07 -232.587139 0.178996 BFGS: 25 15:48:08 -232.600205 0.184226 BFGS: 26 15:48:09 -232.612854 0.189457 BFGS: 27 15:48:09 -232.625123 0.193326 BFGS: 28 15:48:10 -232.637073 0.195992 BFGS: 29 15:48:10 -232.648781 0.197567 BFGS: 30 15:48:11 -232.660333 0.198123 BFGS: 31 15:48:11 -232.671817 0.197712 BFGS: 32 15:48:12 -232.683316 0.196365 BFGS: 33 15:48:12 -232.694908 0.194102 BFGS: 34 15:48:13 -232.706660 0.190936 BFGS: 35 15:48:14 -232.718630 0.186869 BFGS: 36 15:48:15 -232.730866 0.181898 BFGS: 37 15:48:16 -232.743401 0.176016 BFGS: 38 15:48:17 -232.756262 0.174226 BFGS: 39 15:48:17 -232.769459 0.181507 BFGS: 40 15:48:18 -232.782990 0.187171 BFGS: 41 15:48:19 -232.796839 0.191095 BFGS: 42 15:48:20 -232.810973 0.193135 BFGS: 43 15:48:20 -232.825336 0.193118 BFGS: 44 15:48:21 -232.839850 0.190845 BFGS: 45 15:48:21 -232.854411 0.186076 BFGS: 46 15:48:22 -232.868879 0.178520 BFGS: 47 15:48:22 -232.883077 0.167819 BFGS: 48 15:48:23 -232.896786 0.153519 BFGS: 49 15:48:23 -232.909734 0.135008 BFGS: 50 15:48:24 -232.921596 0.111411 BFGS: 51 15:48:24 -232.931985 0.095323 BFGS: 52 15:48:25 -232.940483 0.095143 BFGS: 53 15:48:26 -232.945505 0.094119 BFGS: 54 15:48:26 -232.950868 0.092147 BFGS: 55 15:48:27 -232.957584 0.089233 BFGS: 56 15:48:28 -232.963173 0.089815 BFGS: 57 15:48:28 -232.969884 0.121736 BFGS: 58 15:48:29 -232.981023 0.150624 BFGS: 59 15:48:30 -232.990559 0.155534 BFGS: 60 15:48:30 -232.998875 0.152416 BFGS: 61 15:48:31 -233.006808 0.146784 BFGS: 62 15:48:31 -233.014558 0.140332 BFGS: 63 15:48:31 -233.022202 0.133734 BFGS: 64 15:48:32 -233.029781 0.127291 BFGS: 65 15:48:33 -233.037321 0.121149 BFGS: 66 15:48:35 -233.044843 0.121071 BFGS: 67 15:48:35 -233.052363 0.122593 BFGS: 68 15:48:37 -233.059895 0.123603 BFGS: 69 15:48:37 -233.067452 0.124185 BFGS: 70 15:48:38 -233.075040 0.124399 BFGS: 71 15:48:39 -233.082668 0.124294 BFGS: 72 15:48:39 -233.090338 0.123905 BFGS: 73 15:48:40 -233.098053 0.123263 BFGS: 74 15:48:40 -233.105813 0.122394 BFGS: 75 15:48:41 -233.113615 0.121320 BFGS: 76 15:48:41 -233.121454 0.120065 BFGS: 77 15:48:42 -233.129322 0.118653 BFGS: 78 15:48:42 -233.137210 0.117110 BFGS: 79 15:48:42 -233.145101 0.115467 BFGS: 80 15:48:43 -233.152978 0.114030 BFGS: 81 15:48:43 -233.160814 0.114274 BFGS: 82 15:48:44 -233.168582 0.114359 BFGS: 83 15:48:44 -233.176252 0.114348 BFGS: 84 15:48:45 -233.184065 0.113687 BFGS: 85 15:48:45 -233.192742 0.111390 BFGS: 86 15:48:46 -233.203200 0.107119 BFGS: 87 15:48:46 -233.217383 0.136394 BFGS: 88 15:48:47 -233.246353 0.304939 BFGS: 89 15:48:47 -234.010169 6.670590 BFGS: 90 15:48:48 -238.490132 4.976490 BFGS: 91 15:48:49 -239.096904 0.469152 BFGS: 92 15:48:49 -239.161398 0.454877 BFGS: 93 15:48:50 -239.221743 0.436415 BFGS: 94 15:48:50 -239.277238 0.418646 BFGS: 95 15:48:50 -239.327713 0.401297 BFGS: 96 15:48:50 -239.374582 0.384859 BFGS: 97 15:48:50 -239.418733 0.369167 BFGS: 98 15:48:51 -239.460725 0.354021 BFGS: 99 15:48:51 -239.500926 0.339269 BFGS: 100 15:48:51 -239.539593 0.361506 BFGS: 101 15:48:51 -239.576923 0.381297 BFGS: 102 15:48:52 -239.613072 0.397928 BFGS: 103 15:48:52 -239.648172 0.411792 BFGS: 104 15:48:53 -239.682334 0.423208 BFGS: 105 15:48:53 -239.715650 0.432437 BFGS: 106 15:48:54 -239.748199 0.439688 BFGS: 107 15:48:54 -239.780043 0.445134 BFGS: 108 15:48:55 -239.811236 0.448917 BFGS: 109 15:48:55 -239.841819 0.451153 BFGS: 110 15:48:55 -239.871824 0.451944 BFGS: 111 15:48:56 -239.901270 0.451373 BFGS: 112 15:48:57 -239.930068 0.449521 BFGS: 113 15:48:57 -239.958241 0.446462 BFGS: 114 15:48:58 -239.985804 0.442267 BFGS: 115 15:48:58 -240.012776 0.436985 BFGS: 116 15:48:59 -240.039170 0.430671 BFGS: 117 15:48:59 -240.064998 0.423375 BFGS: 118 15:49:00 -240.090272 0.415143 BFGS: 119 15:49:00 -240.115006 0.406014 BFGS: 120 15:49:01 -240.139213 0.396024 BFGS: 121 15:49:01 -240.162906 0.385206 BFGS: 122 15:49:02 -240.186102 0.373588 BFGS: 123 15:49:03 -240.208815 0.361197 BFGS: 124 15:49:03 -240.231064 0.348054 BFGS: 125 15:49:04 -240.252867 0.334179 BFGS: 126 15:49:04 -240.274243 0.319589 BFGS: 127 15:49:05 -240.295213 0.304298 BFGS: 128 15:49:05 -240.315799 0.288316 BFGS: 129 15:49:06 -240.336024 0.276842 BFGS: 130 15:49:06 -240.355914 0.272448 BFGS: 131 15:49:07 -240.375492 0.267250 BFGS: 132 15:49:08 -240.394787 0.261261 BFGS: 133 15:49:08 -240.413826 0.254497 BFGS: 134 15:49:08 -240.432638 0.246976 BFGS: 135 15:49:08 -240.451254 0.238721 BFGS: 136 15:49:08 -240.469705 0.229765 BFGS: 137 15:49:08 -240.488026 0.220151 BFGS: 138 15:49:09 -240.506251 0.218772 BFGS: 139 15:49:09 -240.524419 0.221474 BFGS: 140 15:49:09 -240.542570 0.223902 BFGS: 141 15:49:09 -240.560753 0.226030 BFGS: 142 15:49:09 -240.579020 0.227826 BFGS: 143 15:49:09 -240.597439 0.229251 BFGS: 144 15:49:09 -240.616096 0.230268 BFGS: 145 15:49:10 -240.635103 0.230864 BFGS: 146 15:49:10 -240.654642 0.230760 BFGS: 147 15:49:11 -240.675035 0.229909 BFGS: 148 15:49:11 -240.696786 0.228053 BFGS: 149 15:49:12 -240.720914 0.227772 BFGS: 150 15:49:12 -240.749863 0.224125 BFGS: 151 15:49:13 -240.772954 0.226831 BFGS: 152 15:49:13 -240.794490 0.240419 BFGS: 153 15:49:13 -240.816679 0.248626 BFGS: 154 15:49:14 -240.840045 0.252341 BFGS: 155 15:49:14 -240.864692 0.252721 BFGS: 156 15:49:15 -240.890581 0.251999 BFGS: 157 15:49:15 -240.917614 0.255257 BFGS: 158 15:49:16 -240.945655 0.257143 BFGS: 159 15:49:16 -240.974529 0.257830 BFGS: 160 15:49:17 -241.004026 0.257414 BFGS: 161 15:49:18 -241.033883 0.255921 BFGS: 162 15:49:18 -241.063779 0.253301 BFGS: 163 15:49:19 -241.093324 0.249419 BFGS: 164 15:49:19 -241.122053 0.244036 BFGS: 165 15:49:20 -241.149433 0.236782 BFGS: 166 15:49:20 -241.174542 0.232647 BFGS: 167 15:49:20 -241.194878 0.239000 BFGS: 168 15:49:20 -241.211502 0.245809 BFGS: 169 15:49:21 -241.225467 0.252908 BFGS: 170 15:49:21 -241.238100 0.259869 BFGS: 171 15:49:21 -241.251069 0.265794 BFGS: 172 15:49:21 -241.266287 0.268908 BFGS: 173 15:49:21 -241.284085 0.265044 BFGS: 174 15:49:21 -241.301547 0.252891 BFGS: 175 15:49:22 -241.324528 0.231152 BFGS: 176 15:49:22 -241.339684 0.219262 BFGS: 177 15:49:23 -241.353205 0.214851 BFGS: 178 15:49:23 -241.366260 0.216252 BFGS: 179 15:49:24 -241.379133 0.215072 BFGS: 180 15:49:24 -241.391915 0.212278 BFGS: 181 15:49:24 -241.404634 0.215595 BFGS: 182 15:49:25 -241.417292 0.218395 BFGS: 183 15:49:25 -241.429881 0.220750 BFGS: 184 15:49:25 -241.442390 0.222746 BFGS: 185 15:49:26 -241.454806 0.224442 BFGS: 186 15:49:26 -241.467118 0.225884 BFGS: 187 15:49:27 -241.479317 0.227105 BFGS: 188 15:49:27 -241.491393 0.228131 BFGS: 189 15:49:27 -241.503342 0.228980 BFGS: 190 15:49:28 -241.515159 0.229668 BFGS: 191 15:49:28 -241.526840 0.230206 BFGS: 192 15:49:29 -241.538383 0.230606 BFGS: 193 15:49:29 -241.549789 0.230875 BFGS: 194 15:49:30 -241.561056 0.231020 BFGS: 195 15:49:31 -241.572186 0.231046 BFGS: 196 15:49:31 -241.583179 0.230959 BFGS: 197 15:49:31 -241.594038 0.230763 BFGS: 198 15:49:32 -241.604765 0.230463 BFGS: 199 15:49:33 -241.615361 0.230061 BFGS: 200 15:49:34 -241.625830 0.229561 BFGS: 201 15:49:34 -241.636173 0.228966 BFGS: 202 15:49:35 -241.646394 0.228278 BFGS: 203 15:49:36 -241.656496 0.227502 BFGS: 204 15:49:36 -241.666480 0.226638 BFGS: 205 15:49:37 -241.676350 0.225689 BFGS: 206 15:49:37 -241.686109 0.224658 BFGS: 207 15:49:38 -241.695759 0.223546 BFGS: 208 15:49:38 -241.705303 0.222356 BFGS: 209 15:49:39 -241.714742 0.221089 BFGS: 210 15:49:39 -241.724080 0.219748 BFGS: 211 15:49:40 -241.733319 0.218334 BFGS: 212 15:49:40 -241.742461 0.216849 BFGS: 213 15:49:41 -241.751508 0.215294 BFGS: 214 15:49:41 -241.760463 0.213791 BFGS: 215 15:49:41 -241.769326 0.214942 BFGS: 216 15:49:42 -241.778100 0.216016 BFGS: 217 15:49:42 -241.786786 0.217014 BFGS: 218 15:49:42 -241.795387 0.217937 BFGS: 219 15:49:43 -241.803902 0.218786 BFGS: 220 15:49:43 -241.812335 0.219562 BFGS: 221 15:49:44 -241.820686 0.220266 BFGS: 222 15:49:44 -241.828956 0.220900 BFGS: 223 15:49:45 -241.837146 0.221464 BFGS: 224 15:49:45 -241.845258 0.221959 BFGS: 225 15:49:46 -241.853292 0.222387 BFGS: 226 15:49:46 -241.861249 0.222748 BFGS: 227 15:49:46 -241.869129 0.223044 BFGS: 228 15:49:47 -241.876934 0.223274 BFGS: 229 15:49:47 -241.884663 0.223441 BFGS: 230 15:49:48 -241.892318 0.223545 BFGS: 231 15:49:48 -241.899898 0.223587 BFGS: 232 15:49:49 -241.907403 0.223568 BFGS: 233 15:49:49 -241.914835 0.223488 BFGS: 234 15:49:50 -241.922193 0.223349 BFGS: 235 15:49:50 -241.929478 0.223151 BFGS: 236 15:49:50 -241.936688 0.222895 BFGS: 237 15:49:51 -241.943825 0.222581 BFGS: 238 15:49:51 -241.950887 0.222211 BFGS: 239 15:49:52 -241.957876 0.221786 BFGS: 240 15:49:53 -241.964790 0.221305 BFGS: 241 15:49:53 -241.971629 0.220770 BFGS: 242 15:49:54 -241.978393 0.220181 BFGS: 243 15:49:54 -241.985081 0.219538 BFGS: 244 15:49:55 -241.991694 0.218844 BFGS: 245 15:49:55 -241.998230 0.218097 BFGS: 246 15:49:56 -242.004689 0.217298 BFGS: 247 15:49:56 -242.011070 0.216449 BFGS: 248 15:49:57 -242.017373 0.215549 BFGS: 249 15:49:57 -242.023597 0.214600 BFGS: 250 15:49:58 -242.029741 0.213601 BFGS: 251 15:49:58 -242.035805 0.212553 BFGS: 252 15:49:59 -242.041787 0.211457 BFGS: 253 15:49:59 -242.047687 0.210312 BFGS: 254 15:50:00 -242.053505 0.209120 BFGS: 255 15:50:00 -242.059238 0.207881 BFGS: 256 15:50:01 -242.064887 0.206595 BFGS: 257 15:50:01 -242.070449 0.205262 BFGS: 258 15:50:02 -242.075926 0.203883 BFGS: 259 15:50:02 -242.081314 0.202458 BFGS: 260 15:50:03 -242.086614 0.200987 BFGS: 261 15:50:03 -242.091824 0.199472 BFGS: 262 15:50:04 -242.096943 0.197911 BFGS: 263 15:50:04 -242.101971 0.196305 BFGS: 264 15:50:04 -242.106905 0.194654 BFGS: 265 15:50:05 -242.111746 0.192959 BFGS: 266 15:50:05 -242.116492 0.191220 BFGS: 267 15:50:05 -242.121142 0.189437 BFGS: 268 15:50:06 -242.125695 0.187610 BFGS: 269 15:50:06 -242.130149 0.185739 BFGS: 270 15:50:07 -242.134505 0.183824 BFGS: 271 15:50:07 -242.138760 0.181866 BFGS: 272 15:50:08 -242.142914 0.179863 BFGS: 273 15:50:08 -242.146967 0.177818 BFGS: 274 15:50:09 -242.150916 0.175728 BFGS: 275 15:50:10 -242.154762 0.173595 BFGS: 276 15:50:10 -242.158503 0.171418 BFGS: 277 15:50:11 -242.162139 0.169197 BFGS: 278 15:50:11 -242.165670 0.166932 BFGS: 279 15:50:12 -242.169094 0.164622 BFGS: 280 15:50:13 -242.172413 0.162267 BFGS: 281 15:50:13 -242.175626 0.159867 BFGS: 282 15:50:13 -242.178734 0.157420 BFGS: 283 15:50:14 -242.181737 0.154925 BFGS: 284 15:50:14 -242.184637 0.152381 BFGS: 285 15:50:14 -242.187436 0.149787 BFGS: 286 15:50:15 -242.190137 0.147139 BFGS: 287 15:50:15 -242.192745 0.144434 BFGS: 288 15:50:15 -242.195265 0.141667 BFGS: 289 15:50:16 -242.197707 0.138832 BFGS: 290 15:50:16 -242.200083 0.135918 BFGS: 291 15:50:17 -242.202410 0.132914 BFGS: 292 15:50:17 -242.204715 0.129796 BFGS: 293 15:50:18 -242.207039 0.126532 BFGS: 294 15:50:18 -242.209450 0.123066 BFGS: 295 15:50:18 -242.212070 0.119292 BFGS: 296 15:50:19 -242.214886 0.122928 BFGS: 297 15:50:19 -242.218043 0.128597 BFGS: 298 15:50:20 -242.221391 0.133699 BFGS: 299 15:50:20 -242.225029 0.137986 BFGS: 300 15:50:21 -242.228927 0.141404 BFGS: 301 15:50:21 -242.232996 0.144022 BFGS: 302 15:50:22 -242.236857 0.145851 BFGS: 303 15:50:22 -242.240282 0.147020 BFGS: 304 15:50:23 -242.243454 0.147809 BFGS: 305 15:50:23 -242.246457 0.148316 BFGS: 306 15:50:23 -242.249340 0.148662 BFGS: 307 15:50:24 -242.252135 0.148840 BFGS: 308 15:50:24 -242.254861 0.148959 BFGS: 309 15:50:25 -242.257537 0.148939 BFGS: 310 15:50:25 -242.260175 0.148935 BFGS: 311 15:50:25 -242.262790 0.148775 BFGS: 312 15:50:26 -242.265395 0.148713 BFGS: 313 15:50:26 -242.268006 0.148426 BFGS: 314 15:50:27 -242.270633 0.148355 BFGS: 315 15:50:27 -242.273302 0.147930 BFGS: 316 15:50:28 -242.276023 0.147886 BFGS: 317 15:50:28 -242.278832 0.147314 BFGS: 318 15:50:29 -242.281740 0.147289 BFGS: 319 15:50:30 -242.284803 0.146605 BFGS: 320 15:50:30 -242.288038 0.146522 BFGS: 321 15:50:31 -242.291526 0.145786 BFGS: 322 15:50:31 -242.295298 0.145562 BFGS: 323 15:50:32 -242.299378 0.144798 BFGS: 324 15:50:32 -242.303623 0.144413 BFGS: 325 15:50:33 -242.308067 0.143674 BFGS: 326 15:50:33 -242.312771 0.143146 BFGS: 327 15:50:33 -242.317757 0.142384 BFGS: 328 15:50:34 -242.323067 0.141722 BFGS: 329 15:50:34 -242.328710 0.140900 BFGS: 330 15:50:35 -242.334711 0.140109 BFGS: 331 15:50:35 -242.341064 0.139202 BFGS: 332 15:50:36 -242.347775 0.138288 BFGS: 333 15:50:36 -242.354831 0.137281 BFGS: 334 15:50:37 -242.361660 0.136324 BFGS: 335 15:50:37 -242.368225 0.135373 BFGS: 336 15:50:37 -242.374555 0.134457 BFGS: 337 15:50:38 -242.380680 0.133546 BFGS: 338 15:50:39 -242.386625 0.132655 BFGS: 339 15:50:39 -242.392412 0.131765 BFGS: 340 15:50:40 -242.398059 0.130884 BFGS: 341 15:50:40 -242.403579 0.130002 BFGS: 342 15:50:41 -242.408986 0.129124 BFGS: 343 15:50:42 -242.414289 0.128241 BFGS: 344 15:50:42 -242.419495 0.127358 BFGS: 345 15:50:42 -242.424613 0.126470 BFGS: 346 15:50:42 -242.429648 0.125578 BFGS: 347 15:50:43 -242.434603 0.124679 BFGS: 348 15:50:43 -242.439485 0.123775 BFGS: 349 15:50:44 -242.444295 0.122864 BFGS: 350 15:50:44 -242.449037 0.121946 BFGS: 351 15:50:44 -242.453713 0.121019 BFGS: 352 15:50:45 -242.458326 0.120086 BFGS: 353 15:50:45 -242.462878 0.119144 BFGS: 354 15:50:46 -242.467370 0.118194 BFGS: 355 15:50:46 -242.471803 0.117236 BFGS: 356 15:50:46 -242.476179 0.116270 BFGS: 357 15:50:47 -242.480499 0.115294 BFGS: 358 15:50:48 -242.484764 0.114312 BFGS: 359 15:50:48 -242.488974 0.113320 BFGS: 360 15:50:49 -242.493131 0.112320 BFGS: 361 15:50:49 -242.497236 0.111312 BFGS: 362 15:50:50 -242.501288 0.110296 BFGS: 363 15:50:50 -242.505288 0.109271 BFGS: 364 15:50:50 -242.509237 0.108239 BFGS: 365 15:50:50 -242.513135 0.107199 BFGS: 366 15:50:51 -242.516983 0.106152 BFGS: 367 15:50:51 -242.520781 0.105097 BFGS: 368 15:50:51 -242.524529 0.104035 BFGS: 369 15:50:51 -242.528227 0.102965 BFGS: 370 15:50:51 -242.531876 0.101889 BFGS: 371 15:50:51 -242.535476 0.100805 BFGS: 372 15:50:51 -242.539027 0.099715 BFGS: 373 15:50:51 -242.542529 0.098618 BFGS: 374 15:50:51 -242.545982 0.097515 BFGS: 375 15:50:51 -242.549387 0.096405 BFGS: 376 15:50:51 -242.552743 0.095291 BFGS: 377 15:50:51 -242.556051 0.094169 BFGS: 378 15:50:52 -242.559311 0.093043 BFGS: 379 15:50:52 -242.562522 0.091910 BFGS: 380 15:50:52 -242.565686 0.090774 BFGS: 381 15:50:52 -242.568801 0.089629 BFGS: 382 15:50:52 -242.571868 0.088484 BFGS: 383 15:50:52 -242.574887 0.087328 BFGS: 384 15:50:52 -242.577858 0.086174 BFGS: 385 15:50:52 -242.580781 0.085008 BFGS: 386 15:50:52 -242.583656 0.083847 BFGS: 387 15:50:52 -242.586482 0.082670 BFGS: 388 15:50:52 -242.589261 0.081503 BFGS: 389 15:50:52 -242.591992 0.080315 BFGS: 390 15:50:53 -242.594675 0.079145 BFGS: 391 15:50:53 -242.597309 0.077944 BFGS: 392 15:50:53 -242.599895 0.076774 BFGS: 393 15:50:53 -242.602434 0.075558 BFGS: 394 15:50:53 -242.604924 0.074393 BFGS: 395 15:50:53 -242.607366 0.073156 BFGS: 396 15:50:53 -242.609759 0.072006 BFGS: 397 15:50:53 -242.612105 0.070737 BFGS: 398 15:50:53 -242.614401 0.069616 BFGS: 399 15:50:53 -242.616650 0.068302 BFGS: 400 15:50:53 -242.618850 0.067225 BFGS: 401 15:50:54 -242.621001 0.065857 BFGS: 402 15:50:54 -242.623104 0.064821 BFGS: 403 15:50:54 -242.625158 0.063427 BFGS: 404 15:50:55 -242.627164 0.062385 BFGS: 405 15:50:55 -242.629121 0.061021 BFGS: 406 15:50:55 -242.631029 0.059930 BFGS: 407 15:50:56 -242.632888 0.058618 BFGS: 408 15:50:56 -242.634699 0.057478 BFGS: 409 15:50:57 -242.636461 0.056207 BFGS: 410 15:50:57 -242.638174 0.055036 BFGS: 411 15:50:57 -242.639838 0.053791 BFGS: 412 15:50:58 -242.641453 0.052605 BFGS: 413 15:50:58 -242.643019 0.051377 BFGS: 414 15:50:58 -242.644536 0.050185 BFGS: 415 15:50:58 -242.646004 0.048970 BFGS: 416 15:50:59 -242.647423 0.047778 BFGS: 417 15:50:59 -242.648793 0.046575 BFGS: 418 15:50:59 -242.650114 0.045389 BFGS: 419 15:50:59 -242.651385 0.044200 BFGS: 420 15:50:59 -242.652607 0.043024 BFGS: 421 15:51:00 -242.653780 0.041849 BFGS: 422 15:51:00 -242.654904 0.040687 BFGS: 423 15:51:01 -242.655978 0.039531 BFGS: 424 15:51:01 -242.657003 0.038388 BFGS: 425 15:51:01 -242.657979 0.037255 BFGS: 426 15:51:02 -242.658905 0.036137 BFGS: 427 15:51:02 -242.659782 0.035033 BFGS: 428 15:51:03 -242.660610 0.033947 BFGS: 429 15:51:03 -242.661389 0.032879 BFGS: 430 15:51:03 -242.662118 0.031834 BFGS: 431 15:51:04 -242.662798 0.030811 BFGS: 432 15:51:04 -242.663429 0.029817 BFGS: 433 15:51:05 -242.664011 0.028853 BFGS: 434 15:51:05 -242.664544 0.027923 BFGS: 435 15:51:06 -242.665028 0.027031 BFGS: 436 15:51:06 -242.665464 0.027027 BFGS: 437 15:51:06 -242.665851 0.027109 BFGS: 438 15:51:06 -242.666191 0.027179 BFGS: 439 15:51:06 -242.666484 0.027235 BFGS: 440 15:51:07 -242.666731 0.027276 BFGS: 441 15:51:07 -242.666932 0.027297 BFGS: 442 15:51:07 -242.667092 0.027294 BFGS: 443 15:51:07 -242.667215 0.027257 BFGS: 444 15:51:07 -242.667311 0.027166 BFGS: 445 15:51:07 -242.667408 0.026978 BFGS: 446 15:51:08 -242.667562 0.026635 BFGS: 447 15:51:08 -242.667974 0.026619 BFGS: 448 15:51:08 -242.668679 0.028469 BFGS: 449 15:51:09 -242.669281 0.029454 BFGS: 450 15:51:09 -242.669689 0.029652 BFGS: 451 15:51:09 -242.670052 0.029664 BFGS: 452 15:51:10 -242.670402 0.029450 BFGS: 453 15:51:10 -242.670754 0.029200 BFGS: 454 15:51:10 -242.671122 0.028773 BFGS: 455 15:51:11 -242.671518 0.028328 BFGS: 456 15:51:11 -242.671960 0.027690 BFGS: 457 15:51:11 -242.672468 0.027404 BFGS: 458 15:51:11 -242.673069 0.027718 BFGS: 459 15:51:12 -242.673799 0.027968 BFGS: 460 15:51:12 -242.674703 0.028031 BFGS: 461 15:51:12 -242.675837 0.027915 BFGS: 462 15:51:13 -242.677225 0.027448 BFGS: 463 15:51:13 -242.678753 0.027247 BFGS: 464 15:51:13 -242.680156 0.027379 BFGS: 465 15:51:13 -242.681346 0.026841 BFGS: 466 15:51:14 -242.682368 0.026074 BFGS: 467 15:51:14 -242.683271 0.024980 BFGS: 468 15:51:14 -242.684086 0.025382 BFGS: 469 15:51:15 -242.684829 0.025953 BFGS: 470 15:51:15 -242.685511 0.026174 BFGS: 471 15:51:15 -242.686135 0.026070 BFGS: 472 15:51:15 -242.686704 0.025641 BFGS: 473 15:51:15 -242.687217 0.024883 BFGS: 474 15:51:15 -242.687674 0.023765 BFGS: 475 15:51:16 -242.688073 0.022251 BFGS: 476 15:51:16 -242.688411 0.020250 BFGS: 477 15:51:16 -242.688685 0.017618 BFGS: 478 15:51:16 -242.688891 0.014517 BFGS: 479 15:51:16 -242.689014 0.012864 BFGS: 480 15:51:17 -242.689091 0.011479 BFGS: 481 15:51:17 -242.689248 0.009380 BFGS: 482 15:51:17 -242.689320 0.008992 BFGS: 483 15:51:17 -242.689349 0.008344 BFGS: 484 15:51:18 -242.689363 0.007097 BFGS: 485 15:51:18 -242.689385 0.005611 BFGS: 486 15:51:18 -242.689421 0.003606 BFGS: 487 15:51:19 -242.689458 0.003209 BFGS: 488 15:51:19 -242.689488 0.003460 BFGS: 489 15:51:19 -242.689514 0.003295 BFGS: 490 15:51:20 -242.689534 0.002204 BFGS: 491 15:51:20 -242.689545 0.001576 BFGS: 492 15:51:20 -242.689548 0.000881 BFGS: 493 15:51:21 -242.689550 0.001141 BFGS: 494 15:51:21 -242.689550 0.000534 BFGS: 495 15:51:21 -242.689551 0.000218 BFGS: 496 15:51:21 -242.689551 0.000245 BFGS: 497 15:51:22 -242.689551 0.000238 BFGS: 498 15:51:22 -242.689551 0.000258 BFGS: 499 15:51:22 -242.689551 0.000193 BFGS: 500 15:51:23 -242.689551 0.000115 BFGS: 501 15:51:23 -242.689551 0.000063 BFGS: 502 15:51:24 -242.689551 0.000024 BFGS: 503 15:51:24 -242.689551 0.000009 BFGS: 504 15:51:24 -242.689551 0.000004 BFGS: 505 15:51:24 -242.689551 0.000003 BFGS: 506 15:51:24 -242.689551 0.000002 BFGS: 507 15:51:25 -242.689551 0.000001 BFGS: 508 15:51:25 -242.689551 0.000000 BFGS: 509 15:51:25 -242.689551 0.000000 BFGS: 510 15:51:26 -242.689551 0.000000 BFGS: 511 15:51:26 -242.689551 0.000000 BFGS: 512 15:51:26 -242.689551 0.000000 BFGS: 513 15:51:26 -242.689551 0.000000 BFGS: 514 15:51:27 -242.689551 0.000000 BFGS: 515 15:51:27 -242.689551 0.000000 BFGS: 516 15:51:27 -242.689551 0.000000 BFGS: 517 15:51:28 -242.689551 0.000000 BFGS: 518 15:51:28 -242.689551 0.000000 BFGS: 519 15:51:28 -242.689551 0.000000 Minimization converged after 519 steps. Maximum force component: 8.387099859489001e-09 eV/Angstrom Maximum stress component: 3.6887603019133646e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[8.79001905e-17 5.24673659e-01 2.50000000e-01] [5.00000000e-01 2.46736592e-02 2.50000000e-01] [1.10778080e-16 4.75326341e-01 7.50000000e-01] [5.00000000e-01 9.75326341e-01 7.50000000e-01] [8.76787512e-17 9.86150891e-01 2.50000000e-01] [5.00000000e-01 4.86150891e-01 2.50000000e-01] [1.10999519e-16 1.38491091e-02 7.50000000e-01] [5.00000000e-01 5.13849109e-01 7.50000000e-01] [5.00967339e-01 2.54316140e-01 4.93877191e-01] [4.99032661e-01 2.54316140e-01 6.12280876e-03] [9.67338880e-04 7.54316140e-01 4.93877191e-01] [9.99032661e-01 7.54316140e-01 6.12280876e-03] [4.99032661e-01 7.45683860e-01 5.06122809e-01] [5.00967339e-01 7.45683860e-01 9.93877191e-01] [9.99032661e-01 2.45683860e-01 5.06122809e-01] [9.67338880e-04 2.45683860e-01 9.93877191e-01] [2.69749274e-01 2.57238509e-01 2.61994894e-01] [7.30250726e-01 2.57238509e-01 2.38005106e-01] [7.69749274e-01 7.57238509e-01 2.61994894e-01] [2.30250726e-01 7.57238509e-01 2.38005106e-01] [7.30250726e-01 7.42761491e-01 7.38005106e-01] [2.69749274e-01 7.42761491e-01 7.61994894e-01] [2.30250726e-01 2.42761491e-01 7.38005106e-01] [7.69749274e-01 2.42761491e-01 7.61994894e-01] [7.69606834e-01 9.87800019e-01 5.04532448e-01] [2.30393166e-01 9.87800019e-01 9.95467552e-01] [2.69606834e-01 4.87800019e-01 5.04532448e-01] [7.30393166e-01 4.87800019e-01 9.95467552e-01] [2.30393166e-01 1.21999806e-02 4.95467552e-01] [7.69606834e-01 1.21999806e-02 4.53244826e-03] [7.30393166e-01 5.12199981e-01 4.95467552e-01] [2.69606834e-01 5.12199981e-01 4.53244826e-03] [3.79959005e-01 1.36225034e-01 1.31261877e-01] [6.20040995e-01 1.36225034e-01 3.68738123e-01] [8.79959005e-01 6.36225034e-01 1.31261877e-01] [1.20040995e-01 6.36225034e-01 3.68738123e-01] [6.20040995e-01 8.63774966e-01 8.68738123e-01] [3.79959005e-01 8.63774966e-01 6.31261877e-01] [1.20040995e-01 3.63774966e-01 8.68738123e-01] [8.79959005e-01 3.63774966e-01 6.31261877e-01] [8.82289810e-01 8.74385693e-01 3.82297301e-01] [1.17710190e-01 8.74385693e-01 1.17702699e-01] [3.82289810e-01 3.74385693e-01 3.82297301e-01] [6.17710190e-01 3.74385693e-01 1.17702699e-01] [1.17710190e-01 1.25614307e-01 6.17702699e-01] [8.82289810e-01 1.25614307e-01 8.82297301e-01] [6.17710190e-01 6.25614307e-01 6.17702699e-01] [3.82289810e-01 6.25614307e-01 8.82297301e-01]] cellpar = Cell([[8.501235685507122, 7.046831421241466e-18, -0.1865407048429794], [4.079307421476965e-18, 8.482429770575859, -5.751689766459386e-18], [0.5649887281147757, 9.986319694632504e-18, 8.04801565346248]]) forces = [[-3.92746548e-27 -8.16647481e-09 5.53745217e-27] [-3.92736070e-27 -8.16647481e-09 5.53744987e-27] [ 3.92737811e-27 8.16647481e-09 -5.53720187e-27] [ 3.92736070e-27 8.16647481e-09 -5.53744987e-27] [ 1.27048632e-27 2.64484654e-09 -1.79018261e-27] [ 1.27048632e-27 2.64484654e-09 -1.79018261e-27] [-1.26880975e-27 -2.64484654e-09 1.79014582e-27] [-1.26883761e-27 -2.64484654e-09 1.78974902e-27] [-9.00076820e-10 7.08590627e-09 -1.15715457e-09] [ 9.00076820e-10 7.08590627e-09 1.15715457e-09] [-9.00076820e-10 7.08590627e-09 -1.15715457e-09] [ 9.00076820e-10 7.08590627e-09 1.15715457e-09] [ 9.00076820e-10 -7.08590627e-09 1.15715457e-09] [-9.00076820e-10 -7.08590627e-09 -1.15715457e-09] [ 9.00076820e-10 -7.08590627e-09 1.15715457e-09] [-9.00076820e-10 -7.08590627e-09 -1.15715457e-09] [ 1.57405126e-09 7.84870332e-09 1.24742930e-09] [-1.57405126e-09 7.84870332e-09 -1.24742930e-09] [ 1.57405126e-09 7.84870332e-09 1.24742930e-09] [-1.57405126e-09 7.84870332e-09 -1.24742930e-09] [-1.57405126e-09 -7.84870332e-09 -1.24742930e-09] [ 1.57405126e-09 -7.84870332e-09 1.24742930e-09] [-1.57405126e-09 -7.84870332e-09 -1.24742930e-09] [ 1.57405126e-09 -7.84870332e-09 1.24742930e-09] [-5.32271992e-09 5.76869895e-09 1.22318553e-09] [ 5.32271992e-09 5.76869895e-09 -1.22318553e-09] [-5.32271992e-09 5.76869895e-09 1.22318553e-09] [ 5.32271992e-09 5.76869895e-09 -1.22318553e-09] [ 5.32271992e-09 -5.76869895e-09 -1.22318553e-09] [-5.32271992e-09 -5.76869895e-09 1.22318553e-09] [ 5.32271992e-09 -5.76869895e-09 -1.22318553e-09] [-5.32271992e-09 -5.76869895e-09 1.22318553e-09] [-2.31496872e-10 -6.21163085e-09 -1.31999396e-09] [ 2.31496872e-10 -6.21163085e-09 1.31999396e-09] [-2.31496872e-10 -6.21163085e-09 -1.31999396e-09] [ 2.31496872e-10 -6.21163085e-09 1.31999396e-09] [ 2.31496872e-10 6.21163085e-09 1.31999396e-09] [-2.31496872e-10 6.21163085e-09 -1.31999396e-09] [ 2.31496872e-10 6.21163085e-09 1.31999396e-09] [-2.31496872e-10 6.21163085e-09 -1.31999396e-09] [ 8.38709986e-09 -7.15944242e-09 -2.02530269e-09] [-8.38709986e-09 -7.15944242e-09 2.02530269e-09] [ 8.38709986e-09 -7.15944242e-09 -2.02530269e-09] [-8.38709986e-09 -7.15944242e-09 2.02530269e-09] [-8.38709986e-09 7.15944242e-09 2.02530269e-09] [ 8.38709986e-09 7.15944242e-09 -2.02530269e-09] [-8.38709986e-09 7.15944242e-09 2.02530269e-09] [ 8.38709986e-09 7.15944242e-09 -2.02530269e-09]] stress = [-4.11199778e-11 -3.68876030e-10 -7.32131461e-11 8.18611589e-26 1.08729752e-10 -1.56808264e-28] energy per atom = -4.984644595611064 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0