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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 09:47:29 -198.610809 209.3578 BFGS: 1 09:47:29 -287.827963 70.6288 BFGS: 2 09:47:29 -318.481580 63.7588 BFGS: 3 09:47:29 -329.786467 57.0255 BFGS: 4 09:47:29 -345.476328 39.7666 BFGS: 5 09:47:29 -355.900112 31.8553 BFGS: 6 09:47:29 -363.766269 27.5096 BFGS: 7 09:47:29 -372.141988 23.8403 BFGS: 8 09:47:29 -380.290984 21.3214 BFGS: 9 09:47:30 -388.332528 19.4234 BFGS: 10 09:47:30 -396.586544 17.4322 BFGS: 11 09:47:30 -404.164042 15.0166 BFGS: 12 09:47:30 -410.822166 14.8520 BFGS: 13 09:47:30 -416.631589 15.5394 BFGS: 14 09:47:30 -421.485515 14.8518 BFGS: 15 09:47:30 -425.628708 13.3044 BFGS: 16 09:47:30 -429.813381 13.3264 BFGS: 17 09:47:30 -433.898947 12.8705 BFGS: 18 09:47:30 -438.015225 11.7471 BFGS: 19 09:47:30 -441.609777 9.7095 BFGS: 20 09:47:30 -444.354213 7.6302 BFGS: 21 09:47:30 -446.280754 7.6543 BFGS: 22 09:47:30 -447.626911 7.6553 BFGS: 23 09:47:30 -448.684416 7.6223 BFGS: 24 09:47:30 -449.538629 7.5646 BFGS: 25 09:47:30 -450.270747 7.5000 BFGS: 26 09:47:30 -450.920799 7.4253 BFGS: 27 09:47:30 -451.526209 7.3459 BFGS: 28 09:47:30 -452.106007 7.2521 BFGS: 29 09:47:30 -452.672339 7.1489 BFGS: 30 09:47:30 -453.231170 7.0375 BFGS: 31 09:47:30 -453.786376 6.9142 BFGS: 32 09:47:30 -454.338891 6.7865 BFGS: 33 09:47:30 -454.890925 6.6504 BFGS: 34 09:47:30 -455.442474 6.5074 BFGS: 35 09:47:30 -455.994151 6.3569 BFGS: 36 09:47:30 -456.545927 6.2002 BFGS: 37 09:47:30 -457.098248 6.0363 BFGS: 38 09:47:30 -457.651067 5.8646 BFGS: 39 09:47:30 -458.209105 5.6861 BFGS: 40 09:47:30 -458.772016 5.5025 BFGS: 41 09:47:30 -459.345817 5.3135 BFGS: 42 09:47:30 -459.937657 5.1200 BFGS: 43 09:47:30 -460.556698 4.9220 BFGS: 44 09:47:30 -461.213787 4.7211 BFGS: 45 09:47:30 -461.921542 4.5181 BFGS: 46 09:47:30 -462.693392 4.3164 BFGS: 47 09:47:31 -463.543260 4.2743 BFGS: 48 09:47:31 -464.482087 4.2255 BFGS: 49 09:47:31 -465.519648 4.1103 BFGS: 50 09:47:31 -466.653541 4.1932 BFGS: 51 09:47:31 -467.881504 4.3046 BFGS: 52 09:47:31 -469.185119 4.4400 BFGS: 53 09:47:31 -470.548291 4.5858 BFGS: 54 09:47:31 -471.948687 4.7556 BFGS: 55 09:47:31 -473.374333 4.9355 BFGS: 56 09:47:31 -474.810941 5.1279 BFGS: 57 09:47:31 -476.265901 5.3226 BFGS: 58 09:47:31 -477.755005 5.5359 BFGS: 59 09:47:31 -479.329706 5.7752 BFGS: 60 09:47:31 -481.021034 6.0588 BFGS: 61 09:47:31 -482.905967 6.3619 BFGS: 62 09:47:31 -485.039237 6.7268 BFGS: 63 09:47:31 -487.494555 7.0608 BFGS: 64 09:47:31 -490.264230 7.4337 BFGS: 65 09:47:31 -493.129486 7.4804 BFGS: 66 09:47:31 -495.716674 7.3603 BFGS: 67 09:47:31 -497.703569 7.1171 BFGS: 68 09:47:31 -499.581759 6.9466 BFGS: 69 09:47:31 -501.515219 6.7939 BFGS: 70 09:47:31 -503.312012 8.5455 BFGS: 71 09:47:31 -507.067847 7.6146 BFGS: 72 09:47:31 -511.499812 9.0868 BFGS: 73 09:47:31 -516.946406 10.6530 BFGS: 74 09:47:31 -523.006218 12.1331 BFGS: 75 09:47:31 -529.637269 13.0497 BFGS: 76 09:47:31 -536.156166 12.2100 BFGS: 77 09:47:31 -541.362019 9.2094 BFGS: 78 09:47:31 -543.641368 9.1519 BFGS: 79 09:47:32 -545.277941 9.0633 BFGS: 80 09:47:32 -546.694997 8.9868 BFGS: 81 09:47:32 -547.977411 8.8964 BFGS: 82 09:47:32 -549.182320 8.8142 BFGS: 83 09:47:32 -550.320792 8.7158 BFGS: 84 09:47:32 -551.419237 8.6341 BFGS: 85 09:47:32 -552.472407 8.5288 BFGS: 86 09:47:32 -553.503390 8.4413 BFGS: 87 09:47:32 -554.501678 8.3339 BFGS: 88 09:47:32 -555.486856 8.2480 BFGS: 89 09:47:32 -556.449096 8.1490 BFGS: 90 09:47:32 -557.404083 8.0705 BFGS: 91 09:47:32 -558.347694 7.9879 BFGS: 92 09:47:32 -559.290313 7.9186 BFGS: 93 09:47:32 -560.232776 7.8590 BFGS: 94 09:47:32 -561.186476 7.8012 BFGS: 95 09:47:32 -562.161870 7.7574 BFGS: 96 09:47:32 -563.178238 7.7320 BFGS: 97 09:47:32 -564.250586 7.7305 BFGS: 98 09:47:32 -565.399560 7.7568 BFGS: 99 09:47:32 -566.633756 7.8092 BFGS: 100 09:47:32 -567.961964 7.8896 BFGS: 101 09:47:32 -569.390234 7.9879 BFGS: 102 09:47:32 -570.921459 8.1074 BFGS: 103 09:47:32 -572.561202 8.2390 BFGS: 104 09:47:32 -574.314346 8.3808 BFGS: 105 09:47:32 -576.189295 8.5340 BFGS: 106 09:47:32 -578.191424 8.6981 BFGS: 107 09:47:33 -580.321933 8.8705 BFGS: 108 09:47:33 -582.580458 9.0394 BFGS: 109 09:47:33 -584.963677 9.2112 BFGS: 110 09:47:33 -587.459107 9.3661 BFGS: 111 09:47:33 -590.047011 9.5190 BFGS: 112 09:47:33 -592.683329 9.6252 BFGS: 113 09:47:33 -595.340029 9.7236 BFGS: 114 09:47:33 -597.924157 9.7324 BFGS: 115 09:47:33 -600.506119 9.9056 BFGS: 116 09:47:33 -603.052751 9.9947 BFGS: 117 09:47:33 -605.518216 10.0502 BFGS: 118 09:47:33 -607.894851 10.0790 BFGS: 119 09:47:33 -610.179991 10.0853 BFGS: 120 09:47:33 -612.382124 10.0764 BFGS: 121 09:47:33 -614.510087 10.1072 BFGS: 122 09:47:33 -616.580392 10.4317 BFGS: 123 09:47:33 -618.605173 10.7531 BFGS: 124 09:47:33 -620.595372 11.0700 BFGS: 125 09:47:33 -622.564157 11.3857 BFGS: 126 09:47:33 -624.516812 11.6977 BFGS: 127 09:47:33 -626.460569 12.0095 BFGS: 128 09:47:33 -628.399858 12.3263 BFGS: 129 09:47:33 -630.345424 12.6887 BFGS: 130 09:47:33 -632.316976 13.1120 BFGS: 131 09:47:33 -634.309230 13.6224 BFGS: 132 09:47:33 -636.259462 14.2323 BFGS: 133 09:47:33 -638.052500 14.8761 BFGS: 134 09:47:33 -639.636308 15.4414 BFGS: 135 09:47:33 -641.073839 15.8590 BFGS: 136 09:47:33 -642.444054 16.1590 BFGS: 137 09:47:33 -643.787495 16.3808 BFGS: 138 09:47:34 -645.122201 16.5459 BFGS: 139 09:47:34 -646.455373 16.6631 BFGS: 140 09:47:34 -647.790783 16.7354 BFGS: 141 09:47:34 -649.128140 16.7622 BFGS: 142 09:47:34 -650.465666 16.7417 BFGS: 143 09:47:34 -651.798966 16.6694 BFGS: 144 09:47:34 -653.125203 16.5472 BFGS: 145 09:47:34 -654.442553 16.3712 BFGS: 146 09:47:34 -655.748613 16.1454 BFGS: 147 09:47:34 -657.033203 15.8762 BFGS: 148 09:47:34 -658.267684 15.5700 BFGS: 149 09:47:34 -659.453678 15.2397 BFGS: 150 09:47:34 -660.593085 14.8878 BFGS: 151 09:47:34 -661.689907 14.5259 BFGS: 152 09:47:34 -662.747298 14.1631 BFGS: 153 09:47:34 -663.768946 13.8017 BFGS: 154 09:47:34 -664.757797 13.4489 BFGS: 155 09:47:34 -665.719036 13.1040 BFGS: 156 09:47:34 -666.656925 12.7675 BFGS: 157 09:47:34 -667.572775 12.4434 BFGS: 158 09:47:34 -668.470099 12.1351 BFGS: 159 09:47:34 -669.347754 11.8322 BFGS: 160 09:47:34 -670.210754 11.5367 BFGS: 161 09:47:34 -671.063582 11.2511 BFGS: 162 09:47:34 -671.907005 10.9726 BFGS: 163 09:47:34 -672.744499 10.9484 BFGS: 164 09:47:34 -673.587294 11.0033 BFGS: 165 09:47:34 -674.449062 11.0597 BFGS: 166 09:47:34 -675.350542 11.1178 BFGS: 167 09:47:35 -676.322651 11.1821 BFGS: 168 09:47:35 -677.385510 11.2533 BFGS: 169 09:47:35 -678.584096 11.3306 BFGS: 170 09:47:35 -679.962099 11.4098 BFGS: 171 09:47:35 -681.596363 11.4787 BFGS: 172 09:47:35 -683.575896 11.5048 BFGS: 173 09:47:35 -685.927066 11.4046 BFGS: 174 09:47:35 -688.465656 11.0737 BFGS: 175 09:47:35 -691.154359 10.3005 BFGS: 176 09:47:35 -693.856865 8.8341 BFGS: 177 09:47:35 -696.090432 7.3812 BFGS: 178 09:47:35 -697.772838 7.4644 BFGS: 179 09:47:35 -699.111583 6.8722 BFGS: 180 09:47:35 -700.159900 8.2017 BFGS: 181 09:47:35 -701.112237 9.5057 BFGS: 182 09:47:35 -701.936681 10.4117 BFGS: 183 09:47:35 -702.733300 11.2430 BFGS: 184 09:47:35 -703.499045 11.9556 BFGS: 185 09:47:35 -704.275608 12.6560 BFGS: 186 09:47:35 -705.071614 13.3671 BFGS: 187 09:47:35 -705.903830 14.0892 BFGS: 188 09:47:35 -706.796338 14.8370 BFGS: 189 09:47:35 -707.776970 15.6058 BFGS: 190 09:47:35 -708.891528 16.4236 BFGS: 191 09:47:35 -710.209333 17.2693 BFGS: 192 09:47:35 -711.852713 18.2005 BFGS: 193 09:47:35 -714.067369 19.1605 BFGS: 194 09:47:35 -717.107205 20.1479 BFGS: 195 09:47:35 -720.460312 20.7975 BFGS: 196 09:47:36 -724.118254 21.2684 BFGS: 197 09:47:36 -727.984470 21.4809 BFGS: 198 09:47:36 -731.937158 21.6089 BFGS: 199 09:47:36 -735.874992 21.6109 BFGS: 200 09:47:36 -739.728632 21.6141 BFGS: 201 09:47:36 -743.419452 21.5889 BFGS: 202 09:47:36 -746.920929 21.6016 BFGS: 203 09:47:36 -750.207893 21.6344 BFGS: 204 09:47:36 -753.268190 21.7091 BFGS: 205 09:47:36 -756.105342 21.8166 BFGS: 206 09:47:36 -758.729735 21.9646 BFGS: 207 09:47:36 -761.154769 22.1388 BFGS: 208 09:47:36 -763.398510 22.3350 BFGS: 209 09:47:36 -765.530535 22.5463 BFGS: 210 09:47:36 -770.883321 22.3810 BFGS: 211 09:47:36 -773.367723 22.1617 BFGS: 212 09:47:36 -777.904081 21.6267 BFGS: 213 09:47:36 -781.084103 21.0756 BFGS: 214 09:47:36 -784.519005 20.4353 BFGS: 215 09:47:36 -787.487614 19.9093 BFGS: 216 09:47:36 -790.457747 19.3441 BFGS: 217 09:47:36 -793.218308 18.8580 BFGS: 218 09:47:36 -795.948761 18.3583 BFGS: 219 09:47:36 -798.559610 17.9054 BFGS: 220 09:47:36 -800.928741 17.4910 BFGS: 221 09:47:36 -803.030153 17.1356 BFGS: 222 09:47:37 -804.943219 16.8171 BFGS: 223 09:47:37 -806.719561 16.5317 BFGS: 224 09:47:37 -808.396756 16.2679 BFGS: 225 09:47:37 -809.999894 16.0245 BFGS: 226 09:47:37 -811.548208 15.7956 BFGS: 227 09:47:37 -813.054990 15.5806 BFGS: 228 09:47:37 -814.530545 15.3778 BFGS: 229 09:47:37 -815.983677 15.1823 BFGS: 230 09:47:37 -817.418097 14.9945 BFGS: 231 09:47:37 -818.840711 14.8109 BFGS: 232 09:47:37 -820.254435 14.6295 BFGS: 233 09:47:37 -821.665621 14.4498 BFGS: 234 09:47:37 -823.071075 14.2681 BFGS: 235 09:47:37 -824.465937 14.0825 BFGS: 236 09:47:37 -825.854800 13.8924 BFGS: 237 09:47:37 -827.233164 13.6926 BFGS: 238 09:47:37 -828.585378 13.4865 BFGS: 239 09:47:37 -829.911087 13.2731 BFGS: 240 09:47:37 -831.206220 13.0512 BFGS: 241 09:47:37 -832.466804 12.8208 BFGS: 242 09:47:37 -833.691139 12.5827 BFGS: 243 09:47:37 -834.881371 12.3378 BFGS: 244 09:47:37 -836.050324 12.0794 BFGS: 245 09:47:38 -837.208382 11.8031 BFGS: 246 09:47:38 -838.363279 11.5028 BFGS: 247 09:47:38 -839.519569 11.2720 BFGS: 248 09:47:38 -840.673339 11.1520 BFGS: 249 09:47:38 -841.815026 11.0185 BFGS: 250 09:47:38 -842.941105 10.8786 BFGS: 251 09:47:38 -844.043791 10.7273 BFGS: 252 09:47:38 -845.118764 10.5690 BFGS: 253 09:47:38 -846.164249 10.4061 BFGS: 254 09:47:38 -847.177429 10.2320 BFGS: 255 09:47:38 -848.159297 10.0552 BFGS: 256 09:47:38 -849.107152 9.8702 BFGS: 257 09:47:38 -850.019675 9.6783 BFGS: 258 09:47:38 -850.896316 9.4920 BFGS: 259 09:47:38 -851.732758 9.2953 BFGS: 260 09:47:38 -852.533951 9.0968 BFGS: 261 09:47:38 -853.299534 8.9038 BFGS: 262 09:47:38 -854.026546 8.7095 BFGS: 263 09:47:38 -854.706123 8.5229 BFGS: 264 09:47:38 -855.343713 8.3448 BFGS: 265 09:47:38 -855.944304 8.1833 BFGS: 266 09:47:38 -856.514680 8.0233 BFGS: 267 09:47:38 -857.057122 7.8773 BFGS: 268 09:47:38 -857.575564 7.7405 BFGS: 269 09:47:38 -858.075098 7.6150 BFGS: 270 09:47:38 -858.559371 7.4994 BFGS: 271 09:47:39 -859.031935 7.4018 BFGS: 272 09:47:39 -859.494566 7.3055 BFGS: 273 09:47:39 -859.950382 7.2293 BFGS: 274 09:47:39 -860.402825 7.1460 BFGS: 275 09:47:39 -860.853268 7.0808 BFGS: 276 09:47:39 -861.302675 7.0136 BFGS: 277 09:47:39 -861.757196 7.1007 BFGS: 278 09:47:39 -862.216385 7.3899 BFGS: 279 09:47:39 -862.683907 7.6613 BFGS: 280 09:47:39 -863.162964 7.9445 BFGS: 281 09:47:39 -863.620054 8.1948 BFGS: 282 09:47:39 -864.045790 8.4176 BFGS: 283 09:47:39 -864.437602 8.6010 BFGS: 284 09:47:39 -864.806250 8.7502 BFGS: 285 09:47:39 -865.169724 8.8794 BFGS: 286 09:47:39 -865.520575 8.9936 BFGS: 287 09:47:39 -865.861124 9.0931 BFGS: 288 09:47:39 -866.195705 9.1808 BFGS: 289 09:47:39 -866.526701 9.2621 BFGS: 290 09:47:39 -866.849386 9.3328 BFGS: 291 09:47:39 -867.162488 9.3957 BFGS: 292 09:47:39 -867.485110 9.4554 BFGS: 293 09:47:39 -867.793004 9.5088 BFGS: 294 09:47:39 -868.104218 9.5602 BFGS: 295 09:47:39 -868.403523 9.5998 BFGS: 296 09:47:39 -868.714298 9.6457 BFGS: 297 09:47:40 -869.005502 9.6774 BFGS: 298 09:47:40 -869.489793 9.8646 BFGS: 299 09:47:40 -869.917401 10.0025 BFGS: 300 09:47:40 -870.336032 10.1328 BFGS: 301 09:47:40 -870.769973 10.2746 BFGS: 302 09:47:40 -871.228265 10.4379 BFGS: 303 09:47:40 -871.706381 10.6101 BFGS: 304 09:47:40 -872.221332 10.8014 BFGS: 305 09:47:40 -872.733893 10.9834 BFGS: 306 09:47:40 -873.242491 11.1567 BFGS: 307 09:47:40 -873.759035 11.3199 BFGS: 308 09:47:40 -874.287773 11.4633 BFGS: 309 09:47:40 -874.831305 11.6011 BFGS: 310 09:47:40 -875.390827 11.7210 BFGS: 311 09:47:40 -875.971565 11.8277 BFGS: 312 09:47:40 -876.576919 11.9182 BFGS: 313 09:47:40 -877.207164 11.9956 BFGS: 314 09:47:40 -877.865421 12.0559 BFGS: 315 09:47:40 -878.536100 12.0922 BFGS: 316 09:47:40 -879.244876 12.1170 BFGS: 317 09:47:40 -879.966604 12.1266 BFGS: 318 09:47:40 -880.713755 12.1236 BFGS: 319 09:47:40 -881.481493 12.1020 BFGS: 320 09:47:40 -882.259329 12.0653 BFGS: 321 09:47:41 -883.047461 12.0147 BFGS: 322 09:47:41 -883.870754 11.9524 BFGS: 323 09:47:41 -884.748753 11.8841 BFGS: 324 09:47:41 -885.612496 11.7963 BFGS: 325 09:47:41 -886.533096 11.6961 BFGS: 326 09:47:41 -887.456250 11.5853 BFGS: 327 09:47:41 -888.413149 11.4619 BFGS: 328 09:47:41 -889.440760 11.3254 BFGS: 329 09:47:41 -890.470277 11.1801 BFGS: 330 09:47:41 -891.537232 11.0205 BFGS: 331 09:47:41 -892.636989 10.8509 BFGS: 332 09:47:41 -893.778167 10.6685 BFGS: 333 09:47:41 -894.963235 10.4752 BFGS: 334 09:47:41 -896.192166 10.2698 BFGS: 335 09:47:41 -897.469385 10.1359 BFGS: 336 09:47:41 -898.803333 10.3411 BFGS: 337 09:47:41 -900.181571 10.5509 BFGS: 338 09:47:41 -901.614532 10.7685 BFGS: 339 09:47:41 -903.105550 10.9926 BFGS: 340 09:47:41 -904.655319 11.2212 BFGS: 341 09:47:41 -906.274813 11.4655 BFGS: 342 09:47:41 -908.081486 11.7342 BFGS: 343 09:47:41 -909.818109 11.9904 BFGS: 344 09:47:41 -911.721189 12.2622 BFGS: 345 09:47:42 -913.595974 12.5254 BFGS: 346 09:47:42 -915.574053 12.7980 BFGS: 347 09:47:42 -917.630117 13.0776 BFGS: 348 09:47:42 -919.724385 13.3536 BFGS: 349 09:47:42 -922.022592 13.6556 BFGS: 350 09:47:42 -924.216098 13.9330 BFGS: 351 09:47:42 -926.590578 14.2230 BFGS: 352 09:47:42 -929.156856 14.5322 BFGS: 353 09:47:42 -931.706807 14.8145 BFGS: 354 09:47:42 -934.437626 15.1091 BFGS: 355 09:47:42 -937.252022 15.3959 BFGS: 356 09:47:42 -940.166526 15.6738 BFGS: 357 09:47:42 -943.169483 15.9462 BFGS: 358 09:47:42 -946.220997 16.1982 BFGS: 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BFGS: 1352 09:48:59 -1777.199838 2.1879 BFGS: 1353 09:48:59 -1777.199860 2.1848 BFGS: 1354 09:48:59 -1777.199916 2.1792 BFGS: 1355 09:48:59 -1777.200060 2.1700 BFGS: 1356 09:48:59 -1777.200436 2.1546 BFGS: 1357 09:48:59 -1777.201413 2.1286 BFGS: 1358 09:48:59 -1777.203951 2.0847 BFGS: 1359 09:48:59 -1777.210505 2.0098 BFGS: 1360 09:48:59 -1777.227229 1.9613 BFGS: 1361 09:48:59 -1777.268601 2.2628 BFGS: 1362 09:48:59 -1777.363582 2.6651 BFGS: 1363 09:48:59 -1777.544084 2.9271 BFGS: 1364 09:48:59 -1777.690143 2.7242 BFGS: 1365 09:49:00 -1777.813909 2.2878 BFGS: 1366 09:49:00 -1777.916849 1.6962 BFGS: 1367 09:49:00 -1777.991091 0.9987 BFGS: 1368 09:49:00 -1778.026092 0.5487 BFGS: 1369 09:49:00 -1778.028894 0.3983 BFGS: 1370 09:49:00 -1778.030765 0.1228 BFGS: 1371 09:49:00 -1778.031022 0.0363 BFGS: 1372 09:49:00 -1778.031065 0.0074 BFGS: 1373 09:49:00 -1778.031068 0.0028 BFGS: 1374 09:49:00 -1778.031068 0.0008 BFGS: 1375 09:49:00 -1778.031068 0.0003 BFGS: 1376 09:49:00 -1778.031068 0.0001 BFGS: 1377 09:49:01 -1778.031068 0.0000 BFGS: 1378 09:49:01 -1778.031068 0.0000 BFGS: 1379 09:49:01 -1778.031068 0.0000 BFGS: 1380 09:49:01 -1778.031068 0.0000 BFGS: 1381 09:49:01 -1778.031068 0.0000 BFGS: 1382 09:49:01 -1778.031068 0.0000 BFGS: 1383 09:49:01 -1778.031068 0.0000 BFGS: 1384 09:49:01 -1778.031068 0.0000 BFGS: 1385 09:49:01 -1778.031068 0.0000 BFGS: 1386 09:49:01 -1778.031068 0.0000 BFGS: 1387 09:49:01 -1778.031068 0.0000 Minimization converged after 1387 steps. Maximum force component: 7.14224747004394e-09 eV/Angstrom Maximum stress component: 2.92523765220869e-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 = [[1. 0.5023321 0.25 ] [0.5 0.0023321 0.25 ] [1. 0.4976679 0.75 ] [0.5 0.9976679 0.75 ] [1. 0.00730187 0.25 ] [0.5 0.50730187 0.25 ] [1. 0.99269813 0.75 ] [0.5 0.49269813 0.75 ] [0.19266316 0.183433 0.38543843] [0.80733684 0.183433 0.11456157] [0.69266316 0.683433 0.38543843] [0.30733684 0.683433 0.11456157] [0.80733684 0.816567 0.61456157] [0.19266316 0.816567 0.88543843] [0.30733684 0.316567 0.61456157] [0.69266316 0.316567 0.88543843] [0.34763014 0.10396837 0.23358517] [0.65236986 0.10396837 0.26641483] [0.84763014 0.60396837 0.23358517] [0.15236986 0.60396837 0.26641483] [0.65236986 0.89603163 0.76641483] [0.34763014 0.89603163 0.73358517] [0.15236986 0.39603163 0.76641483] [0.84763014 0.39603163 0.73358517] [0.64777841 0.90265918 0.43603869] [0.35222159 0.90265918 0.06396131] [0.14777841 0.40265918 0.43603869] [0.85222159 0.40265918 0.06396131] [0.35222159 0.09734082 0.56396131] [0.64777841 0.09734082 0.93603869] [0.85222159 0.59734082 0.56396131] [0.14777841 0.59734082 0.93603869] [0.46929797 0.24398032 0.97969355] [0.53070203 0.24398032 0.52030645] [0.96929797 0.74398032 0.97969355] [0.03070203 0.74398032 0.52030645] [0.53070203 0.75601968 0.02030645] [0.46929797 0.75601968 0.47969355] [0.03070203 0.25601968 0.02030645] [0.96929797 0.25601968 0.47969355] [0.7919593 0.89547952 0.19609084] [0.2080407 0.89547952 0.30390916] [0.2919593 0.39547952 0.19609084] [0.7080407 0.39547952 0.30390916] [0.2080407 0.10452048 0.80390916] [0.7919593 0.10452048 0.69609084] [0.7080407 0.60452048 0.80390916] [0.2919593 0.60452048 0.69609084]] cellpar = Cell([[7.69566764365312, -9.988200108863233e-19, 0.9198553514678398], [-4.707592345823285e-17, 5.484985189953051, 4.838256616563503e-16], [-1.6506413743232227, 2.9675386755697236e-16, 3.5465663517213146]]) forces = [[-2.69386133e-26 3.14639896e-09 2.77454427e-25] [-2.69143300e-26 3.14639896e-09 2.77457329e-25] [ 2.69628965e-26 -3.14639896e-09 -2.77451524e-25] [ 2.69733135e-26 -3.14639896e-09 -2.77473906e-25] [-6.29105141e-27 7.20461994e-10 6.35620830e-26] [-6.29105141e-27 7.20461994e-10 6.35620830e-26] [ 6.28410095e-27 -7.20461994e-10 -6.35333799e-26] [ 6.28063439e-27 -7.20461994e-10 -6.35397010e-26] [ 3.94168632e-09 -3.50980296e-09 -1.46395426e-09] [-3.94168632e-09 -3.50980296e-09 1.46395426e-09] [ 3.94168632e-09 -3.50980296e-09 -1.46395426e-09] [-3.94168632e-09 -3.50980296e-09 1.46395426e-09] [-3.94168632e-09 3.50980296e-09 1.46395426e-09] [ 3.94168632e-09 3.50980296e-09 -1.46395426e-09] [-3.94168632e-09 3.50980296e-09 1.46395426e-09] [ 3.94168632e-09 3.50980296e-09 -1.46395426e-09] [-3.71431592e-09 -2.80114524e-09 -2.83357561e-09] [ 3.71431592e-09 -2.80114524e-09 2.83357561e-09] [-3.71431592e-09 -2.80114524e-09 -2.83357561e-09] [ 3.71431592e-09 -2.80114524e-09 2.83357561e-09] [ 3.71431592e-09 2.80114524e-09 2.83357561e-09] [-3.71431592e-09 2.80114524e-09 -2.83357561e-09] [ 3.71431592e-09 2.80114524e-09 2.83357561e-09] [-3.71431592e-09 2.80114524e-09 -2.83357561e-09] [ 2.54392401e-09 1.08349635e-10 5.05972035e-09] [-2.54392401e-09 1.08349635e-10 -5.05972035e-09] [ 2.54392401e-09 1.08349635e-10 5.05972035e-09] [-2.54392401e-09 1.08349635e-10 -5.05972035e-09] [-2.54392401e-09 -1.08349635e-10 -5.05972035e-09] [ 2.54392401e-09 -1.08349635e-10 5.05972035e-09] [-2.54392401e-09 -1.08349635e-10 -5.05972035e-09] [ 2.54392401e-09 -1.08349635e-10 5.05972035e-09] [ 7.14224747e-09 2.60034612e-09 -1.52982361e-09] [-7.14224747e-09 2.60034612e-09 1.52982361e-09] [ 7.14224747e-09 2.60034612e-09 -1.52982361e-09] [-7.14224747e-09 2.60034612e-09 1.52982361e-09] [-7.14224747e-09 -2.60034612e-09 1.52982361e-09] [ 7.14224747e-09 -2.60034612e-09 -1.52982361e-09] [-7.14224747e-09 -2.60034612e-09 1.52982361e-09] [ 7.14224747e-09 -2.60034612e-09 -1.52982361e-09] [ 1.45062279e-09 3.12418412e-09 1.57083858e-09] [-1.45062279e-09 3.12418412e-09 -1.57083858e-09] [ 1.45062279e-09 3.12418412e-09 1.57083858e-09] [-1.45062279e-09 3.12418412e-09 -1.57083858e-09] [-1.45062279e-09 -3.12418412e-09 -1.57083858e-09] [ 1.45062279e-09 -3.12418412e-09 1.57083858e-09] [-1.45062279e-09 -3.12418412e-09 -1.57083858e-09] [ 1.45062279e-09 -3.12418412e-09 1.57083858e-09]] stress = [ 3.45324235e-11 2.92523765e-10 3.08717974e-11 -7.04470503e-26 -9.24879448e-11 1.65771512e-26] energy per atom = -37.0423139146199 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0