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 15:48:11 -198.610809 209.357795 BFGS: 1 15:48:11 -287.827963 70.628806 BFGS: 2 15:48:12 -318.481580 63.758826 BFGS: 3 15:48:13 -329.786467 57.025525 BFGS: 4 15:48:13 -345.476328 39.766569 BFGS: 5 15:48:13 -355.900112 31.855289 BFGS: 6 15:48:14 -363.766269 27.509630 BFGS: 7 15:48:14 -372.141988 23.840312 BFGS: 8 15:48:14 -380.290984 21.321371 BFGS: 9 15:48:15 -388.332528 19.423429 BFGS: 10 15:48:15 -396.586544 17.432167 BFGS: 11 15:48:16 -404.164042 15.016648 BFGS: 12 15:48:17 -410.822166 14.851990 BFGS: 13 15:48:18 -416.631589 15.539425 BFGS: 14 15:48:19 -421.485515 14.851821 BFGS: 15 15:48:19 -425.628708 13.304440 BFGS: 16 15:48:20 -429.813381 13.326434 BFGS: 17 15:48:20 -433.898947 12.870545 BFGS: 18 15:48:21 -438.015225 11.747146 BFGS: 19 15:48:21 -441.609777 9.709499 BFGS: 20 15:48:21 -444.354213 7.630242 BFGS: 21 15:48:21 -446.280754 7.654276 BFGS: 22 15:48:21 -447.626911 7.655295 BFGS: 23 15:48:22 -448.684416 7.622347 BFGS: 24 15:48:22 -449.538629 7.564614 BFGS: 25 15:48:23 -450.270747 7.500034 BFGS: 26 15:48:24 -450.920799 7.425332 BFGS: 27 15:48:24 -451.526209 7.345942 BFGS: 28 15:48:25 -452.106007 7.252098 BFGS: 29 15:48:26 -452.672339 7.148936 BFGS: 30 15:48:27 -453.231170 7.037511 BFGS: 31 15:48:28 -453.786376 6.914163 BFGS: 32 15:48:28 -454.338891 6.786513 BFGS: 33 15:48:29 -454.890925 6.650433 BFGS: 34 15:48:29 -455.442474 6.507364 BFGS: 35 15:48:29 -455.994151 6.356888 BFGS: 36 15:48:29 -456.545927 6.200198 BFGS: 37 15:48:29 -457.098248 6.036310 BFGS: 38 15:48:30 -457.651067 5.864556 BFGS: 39 15:48:30 -458.209105 5.686110 BFGS: 40 15:48:30 -458.772016 5.502520 BFGS: 41 15:48:30 -459.345817 5.313502 BFGS: 42 15:48:31 -459.937657 5.119985 BFGS: 43 15:48:31 -460.556698 4.921957 BFGS: 44 15:48:32 -461.213787 4.721074 BFGS: 45 15:48:32 -461.921542 4.518055 BFGS: 46 15:48:33 -462.693392 4.316357 BFGS: 47 15:48:33 -463.543260 4.274277 BFGS: 48 15:48:34 -464.482087 4.225482 BFGS: 49 15:48:34 -465.519648 4.110286 BFGS: 50 15:48:35 -466.653541 4.193175 BFGS: 51 15:48:35 -467.881504 4.304616 BFGS: 52 15:48:36 -469.185119 4.440029 BFGS: 53 15:48:36 -470.548291 4.585809 BFGS: 54 15:48:36 -471.948687 4.755634 BFGS: 55 15:48:37 -473.374333 4.935501 BFGS: 56 15:48:37 -474.810941 5.127891 BFGS: 57 15:48:38 -476.265901 5.322629 BFGS: 58 15:48:38 -477.755005 5.535912 BFGS: 59 15:48:38 -479.329706 5.775180 BFGS: 60 15:48:38 -481.021034 6.058778 BFGS: 61 15:48:38 -482.905967 6.361925 BFGS: 62 15:48:39 -485.039237 6.726833 BFGS: 63 15:48:39 -487.494555 7.060796 BFGS: 64 15:48:39 -490.264230 7.433651 BFGS: 65 15:48:39 -493.129486 7.480366 BFGS: 66 15:48:39 -495.716674 7.360255 BFGS: 67 15:48:39 -497.703569 7.117079 BFGS: 68 15:48:39 -499.581759 6.946615 BFGS: 69 15:48:39 -501.515219 6.793905 BFGS: 70 15:48:39 -503.312012 8.545453 BFGS: 71 15:48:40 -507.067847 7.614633 BFGS: 72 15:48:40 -511.499812 9.086802 BFGS: 73 15:48:40 -516.946406 10.653027 BFGS: 74 15:48:40 -523.006218 12.133112 BFGS: 75 15:48:40 -529.637269 13.049655 BFGS: 76 15:48:40 -536.156165 12.209970 BFGS: 77 15:48:40 -541.362019 9.209384 BFGS: 78 15:48:40 -543.641368 9.151905 BFGS: 79 15:48:41 -545.277941 9.063316 BFGS: 80 15:48:41 -546.694997 8.986802 BFGS: 81 15:48:41 -547.977411 8.896370 BFGS: 82 15:48:41 -549.182320 8.814229 BFGS: 83 15:48:41 -550.320792 8.715822 BFGS: 84 15:48:41 -551.419238 8.634054 BFGS: 85 15:48:41 -552.472407 8.528809 BFGS: 86 15:48:41 -553.503390 8.441266 BFGS: 87 15:48:42 -554.501678 8.333933 BFGS: 88 15:48:42 -555.486856 8.247960 BFGS: 89 15:48:43 -556.449096 8.149020 BFGS: 90 15:48:43 -557.404083 8.070461 BFGS: 91 15:48:43 -558.347694 7.987883 BFGS: 92 15:48:43 -559.290313 7.918554 BFGS: 93 15:48:43 -560.232776 7.859023 BFGS: 94 15:48:43 -561.186476 7.801180 BFGS: 95 15:48:43 -562.161870 7.757419 BFGS: 96 15:48:43 -563.178238 7.731961 BFGS: 97 15:48:43 -564.250586 7.730454 BFGS: 98 15:48:43 -565.399560 7.756761 BFGS: 99 15:48:43 -566.633756 7.809176 BFGS: 100 15:48:43 -567.961964 7.889642 BFGS: 101 15:48:43 -569.390234 7.987908 BFGS: 102 15:48:44 -570.921459 8.107424 BFGS: 103 15:48:44 -572.561202 8.238951 BFGS: 104 15:48:44 -574.314346 8.380779 BFGS: 105 15:48:44 -576.189295 8.534018 BFGS: 106 15:48:44 -578.191425 8.698141 BFGS: 107 15:48:44 -580.321933 8.870487 BFGS: 108 15:48:44 -582.580458 9.039447 BFGS: 109 15:48:44 -584.963677 9.211238 BFGS: 110 15:48:44 -587.459107 9.366094 BFGS: 111 15:48:44 -590.047011 9.518995 BFGS: 112 15:48:45 -592.683329 9.625204 BFGS: 113 15:48:45 -595.340029 9.723568 BFGS: 114 15:48:46 -597.924157 9.732416 BFGS: 115 15:48:47 -600.506119 9.905588 BFGS: 116 15:48:47 -603.052751 9.994662 BFGS: 117 15:48:48 -605.518216 10.050242 BFGS: 118 15:48:48 -607.894851 10.079046 BFGS: 119 15:48:49 -610.179991 10.085323 BFGS: 120 15:48:49 -612.382124 10.076359 BFGS: 121 15:48:50 -614.510086 10.107166 BFGS: 122 15:48:50 -616.580392 10.431707 BFGS: 123 15:48:51 -618.605173 10.753065 BFGS: 124 15:48:51 -620.595372 11.070032 BFGS: 125 15:48:52 -622.564157 11.385706 BFGS: 126 15:48:52 -624.516812 11.697667 BFGS: 127 15:48:53 -626.460569 12.009497 BFGS: 128 15:48:53 -628.399858 12.326276 BFGS: 129 15:48:54 -630.345424 12.688718 BFGS: 130 15:48:54 -632.316978 13.112017 BFGS: 131 15:48:55 -634.309235 13.622365 BFGS: 132 15:48:55 -636.259464 14.232350 BFGS: 133 15:48:56 -638.052460 14.876212 BFGS: 134 15:48:56 -639.636201 15.441459 BFGS: 135 15:48:57 -641.073691 15.859044 BFGS: 136 15:48:57 -642.443895 16.159066 BFGS: 137 15:48:58 -643.787343 16.380777 BFGS: 138 15:48:59 -645.122067 16.545931 BFGS: 139 15:48:59 -646.455259 16.663085 BFGS: 140 15:49:00 -647.790691 16.735392 BFGS: 141 15:49:00 -649.128069 16.762186 BFGS: 142 15:49:00 -650.465615 16.741639 BFGS: 143 15:49:00 -651.798933 16.669405 BFGS: 144 15:49:00 -653.125185 16.547172 BFGS: 145 15:49:00 -654.442548 16.371113 BFGS: 146 15:49:00 -655.748619 16.145329 BFGS: 147 15:49:01 -657.033186 15.876054 BFGS: 148 15:49:01 -658.267643 15.569854 BFGS: 149 15:49:01 -659.453613 15.239586 BFGS: 150 15:49:01 -660.592994 14.887617 BFGS: 151 15:49:02 -661.689792 14.525710 BFGS: 152 15:49:02 -662.747159 14.162916 BFGS: 153 15:49:03 -663.768783 13.801526 BFGS: 154 15:49:03 -664.757611 13.448760 BFGS: 155 15:49:04 -665.718828 13.103854 BFGS: 156 15:49:04 -666.656694 12.767377 BFGS: 157 15:49:05 -667.572520 12.443248 BFGS: 158 15:49:05 -668.469819 12.135008 BFGS: 159 15:49:06 -669.347445 11.832053 BFGS: 160 15:49:06 -670.210415 11.536539 BFGS: 161 15:49:06 -671.063210 11.250986 BFGS: 162 15:49:06 -671.906597 10.972446 BFGS: 163 15:49:06 -672.744053 10.948220 BFGS: 164 15:49:06 -673.586808 11.003124 BFGS: 165 15:49:06 -674.448533 11.059550 BFGS: 166 15:49:06 -675.349969 11.117665 BFGS: 167 15:49:06 -676.322040 11.181963 BFGS: 168 15:49:06 -677.384868 11.253168 BFGS: 169 15:49:06 -678.583443 11.330452 BFGS: 170 15:49:06 -679.961462 11.409668 BFGS: 171 15:49:06 -681.595790 11.478598 BFGS: 172 15:49:06 -683.575470 11.504781 BFGS: 173 15:49:07 -685.926952 11.404599 BFGS: 174 15:49:07 -688.465922 11.073606 BFGS: 175 15:49:07 -691.155052 10.300178 BFGS: 176 15:49:07 -693.857655 8.833407 BFGS: 177 15:49:07 -696.090952 7.381688 BFGS: 178 15:49:07 -697.773414 7.465095 BFGS: 179 15:49:07 -699.112187 6.873079 BFGS: 180 15:49:07 -700.160548 8.203491 BFGS: 181 15:49:07 -701.112912 9.507493 BFGS: 182 15:49:07 -701.937375 10.413679 BFGS: 183 15:49:07 -702.734019 11.245075 BFGS: 184 15:49:08 -703.499796 11.957831 BFGS: 185 15:49:08 -704.276652 12.658765 BFGS: 186 15:49:09 -705.072820 13.370379 BFGS: 187 15:49:09 -705.904924 14.093117 BFGS: 188 15:49:10 -706.796942 14.841691 BFGS: 189 15:49:11 -707.776552 15.611349 BFGS: 190 15:49:11 -708.889329 16.430059 BFGS: 191 15:49:11 -710.204211 17.277081 BFGS: 192 15:49:11 -711.842859 18.210037 BFGS: 193 15:49:12 -714.049740 19.173016 BFGS: 194 15:49:12 -717.068499 20.163698 BFGS: 195 15:49:13 -720.394199 20.819611 BFGS: 196 15:49:13 -724.018399 21.302871 BFGS: 197 15:49:13 -727.836135 21.523147 BFGS: 198 15:49:14 -731.739648 21.666934 BFGS: 199 15:49:14 -735.628134 21.681471 BFGS: 200 15:49:15 -739.427123 21.699521 BFGS: 201 15:49:15 -743.064237 21.690220 BFGS: 202 15:49:15 -746.512111 21.714531 BFGS: 203 15:49:16 -749.743408 21.760782 BFGS: 204 15:49:17 -752.751302 21.847536 BFGS: 205 15:49:17 -755.534259 21.965205 BFGS: 206 15:49:18 -758.101931 22.124498 BFGS: 207 15:49:18 -760.477425 22.308315 BFGS: 208 15:49:18 -762.673413 22.512995 BFGS: 209 15:49:19 -764.774485 22.731715 BFGS: 210 15:49:19 -770.016875 22.593692 BFGS: 211 15:49:19 -773.448637 22.062598 BFGS: 212 15:49:20 -777.518029 21.552423 BFGS: 213 15:49:20 -780.456438 21.154529 BFGS: 214 15:49:21 -783.744412 20.623756 BFGS: 215 15:49:21 -786.389142 20.256597 BFGS: 216 15:49:21 -789.386153 19.711421 BFGS: 217 15:49:22 -791.838427 19.342423 BFGS: 218 15:49:22 -794.719454 18.768262 BFGS: 219 15:49:22 -797.014198 18.399862 BFGS: 220 15:49:23 -799.254257 17.924536 BFGS: 221 15:49:23 -801.514586 17.547961 BFGS: 222 15:49:23 -803.334760 17.157912 BFGS: 223 15:49:24 -805.334522 16.808438 BFGS: 224 15:49:24 -806.977838 16.478920 BFGS: 225 15:49:25 -808.614222 16.187612 BFGS: 226 15:49:25 -810.138458 15.911471 BFGS: 227 15:49:25 -811.615533 15.658490 BFGS: 228 15:49:26 -813.047491 15.422037 BFGS: 229 15:49:26 -814.446935 15.202010 BFGS: 230 15:49:26 -815.824208 14.995819 BFGS: 231 15:49:27 -817.182297 14.799253 BFGS: 232 15:49:27 -818.525632 14.612397 BFGS: 233 15:49:28 -819.858922 14.432785 BFGS: 234 15:49:28 -821.185647 14.258739 BFGS: 235 15:49:28 -822.508194 14.086675 BFGS: 236 15:49:29 -823.828975 13.915361 BFGS: 237 15:49:29 -825.142464 13.743565 BFGS: 238 15:49:30 -826.449500 13.569871 BFGS: 239 15:49:30 -827.748439 13.390223 BFGS: 240 15:49:31 -829.027379 13.205775 BFGS: 241 15:49:31 -830.286984 13.015146 BFGS: 242 15:49:32 -831.519697 12.817872 BFGS: 243 15:49:32 -832.713012 12.616851 BFGS: 244 15:49:32 -833.859954 12.416398 BFGS: 245 15:49:32 -834.964748 12.213429 BFGS: 246 15:49:32 -836.033294 12.008095 BFGS: 247 15:49:32 -837.078671 11.795831 BFGS: 248 15:49:32 -838.116304 11.623163 BFGS: 249 15:49:33 -839.162082 11.549381 BFGS: 250 15:49:33 -840.228945 11.461537 BFGS: 251 15:49:33 -841.319411 11.368138 BFGS: 252 15:49:34 -842.431967 11.266497 BFGS: 253 15:49:34 -843.549092 11.152258 BFGS: 254 15:49:35 -844.654932 11.030623 BFGS: 255 15:49:35 -845.734036 10.901384 BFGS: 256 15:49:36 -846.780305 10.769271 BFGS: 257 15:49:36 -847.793904 10.630233 BFGS: 258 15:49:36 -848.778826 10.484502 BFGS: 259 15:49:37 -849.738500 10.335068 BFGS: 260 15:49:37 -850.672835 10.179904 BFGS: 261 15:49:38 -851.578505 10.020128 BFGS: 262 15:49:38 -852.456727 9.853355 BFGS: 263 15:49:38 -853.305829 9.689789 BFGS: 264 15:49:38 -854.121808 9.515292 BFGS: 265 15:49:38 -854.906572 9.346205 BFGS: 266 15:49:38 -855.657074 9.169888 BFGS: 267 15:49:38 -856.375481 8.992931 BFGS: 268 15:49:38 -857.062682 8.822579 BFGS: 269 15:49:38 -857.718278 8.647663 BFGS: 270 15:49:38 -858.346628 8.484237 BFGS: 271 15:49:38 -858.947457 8.317427 BFGS: 272 15:49:38 -859.523692 8.164042 BFGS: 273 15:49:38 -860.069089 8.011580 BFGS: 274 15:49:38 -860.589328 7.874866 BFGS: 275 15:49:39 -861.087893 7.741618 BFGS: 276 15:49:39 -861.570062 7.631529 BFGS: 277 15:49:39 -862.038553 7.513768 BFGS: 278 15:49:39 -862.499031 7.425452 BFGS: 279 15:49:39 -862.953590 7.320316 BFGS: 280 15:49:39 -863.403976 7.246152 BFGS: 281 15:49:39 -863.848976 7.433609 BFGS: 282 15:49:39 -864.292610 7.772303 BFGS: 283 15:49:39 -864.735029 8.112697 BFGS: 284 15:49:39 -865.179531 8.441688 BFGS: 285 15:49:39 -865.629141 8.765427 BFGS: 286 15:49:39 -866.084050 9.084333 BFGS: 287 15:49:39 -866.519460 9.375243 BFGS: 288 15:49:39 -866.923248 9.629252 BFGS: 289 15:49:39 -867.286004 9.831605 BFGS: 290 15:49:39 -867.724133 10.066899 BFGS: 291 15:49:39 -868.163784 10.303296 BFGS: 292 15:49:40 -868.610384 10.542159 BFGS: 293 15:49:40 -869.059824 10.775279 BFGS: 294 15:49:40 -869.511805 11.007046 BFGS: 295 15:49:40 -869.967743 11.230926 BFGS: 296 15:49:40 -870.429184 11.449401 BFGS: 297 15:49:40 -870.900487 11.660955 BFGS: 298 15:49:40 -871.379192 11.862055 BFGS: 299 15:49:40 -871.866542 12.049761 BFGS: 300 15:49:40 -872.363240 12.225867 BFGS: 301 15:49:40 -872.870622 12.382655 BFGS: 302 15:49:40 -873.389512 12.522254 BFGS: 303 15:49:40 -873.919593 12.642822 BFGS: 304 15:49:40 -874.462045 12.744493 BFGS: 305 15:49:40 -875.017507 12.819647 BFGS: 306 15:49:40 -875.584213 12.875196 BFGS: 307 15:49:40 -876.159172 12.907712 BFGS: 308 15:49:40 -876.741766 12.918346 BFGS: 309 15:49:40 -877.330752 12.909182 BFGS: 310 15:49:40 -877.925008 12.879284 BFGS: 311 15:49:40 -878.523998 12.832972 BFGS: 312 15:49:41 -879.127236 12.768192 BFGS: 313 15:49:41 -879.732149 12.684140 BFGS: 314 15:49:41 -880.336804 12.584207 BFGS: 315 15:49:41 -880.940598 12.471619 BFGS: 316 15:49:41 -881.542447 12.345114 BFGS: 317 15:49:41 -882.142427 12.209229 BFGS: 318 15:49:41 -882.739180 12.063601 BFGS: 319 15:49:41 -883.332652 11.906738 BFGS: 320 15:49:41 -883.922542 11.744137 BFGS: 321 15:49:42 -884.509359 11.574848 BFGS: 322 15:49:42 -885.095731 11.401504 BFGS: 323 15:49:42 -885.681609 11.223481 BFGS: 324 15:49:43 -886.266904 11.042656 BFGS: 325 15:49:43 -886.851817 10.857869 BFGS: 326 15:49:43 -887.434343 10.673371 BFGS: 327 15:49:44 -888.015120 10.485429 BFGS: 328 15:49:44 -888.593576 10.295352 BFGS: 329 15:49:45 -889.169306 10.102963 BFGS: 330 15:49:45 -889.741860 9.908348 BFGS: 331 15:49:45 -890.311042 9.711851 BFGS: 332 15:49:46 -890.874089 9.517536 BFGS: 333 15:49:46 -891.428029 9.321351 BFGS: 334 15:49:47 -891.971165 9.120675 BFGS: 335 15:49:47 -892.501557 8.921642 BFGS: 336 15:49:48 -893.017130 8.923653 BFGS: 337 15:49:49 -893.516478 8.930950 BFGS: 338 15:49:49 -893.996349 8.939061 BFGS: 339 15:49:50 -894.456256 8.946701 BFGS: 340 15:49:50 -894.895848 8.955123 BFGS: 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12.350144 BFGS: 1009 15:52:57 -1618.800798 12.147039 BFGS: 1010 15:52:57 -1619.637588 11.850387 BFGS: 1011 15:52:57 -1620.796052 10.872088 BFGS: 1012 15:52:58 -1621.833372 11.640684 BFGS: 1013 15:52:58 -1622.595081 11.788520 BFGS: 1014 15:52:59 -1623.250896 11.925552 BFGS: 1015 15:52:59 -1623.859901 12.060589 BFGS: 1016 15:52:59 -1624.451592 12.193989 BFGS: 1017 15:53:00 -1625.030475 12.342412 BFGS: 1018 15:53:00 -1625.572651 12.465778 BFGS: 1019 15:53:00 -1626.085363 12.591216 BFGS: 1020 15:53:01 -1626.570830 12.716447 BFGS: 1021 15:53:01 -1627.030125 12.840540 BFGS: 1022 15:53:01 -1627.462366 12.956487 BFGS: 1023 15:53:02 -1627.872101 13.073570 BFGS: 1024 15:53:02 -1628.263045 13.188813 BFGS: 1025 15:53:02 -1628.632533 13.294559 BFGS: 1026 15:53:02 -1628.985827 13.398625 BFGS: 1027 15:53:03 -1629.325400 13.503338 BFGS: 1028 15:53:03 -1629.645395 13.591903 BFGS: 1029 15:53:03 -1629.955378 13.685236 BFGS: 1030 15:53:04 -1630.255145 13.773357 BFGS: 1031 15:53:04 -1630.537043 13.844433 BFGS: 1032 15:53:04 -1630.810660 13.915900 BFGS: 1033 15:53:05 -1631.076612 13.981942 BFGS: 1034 15:53:05 -1631.323591 14.044878 BFGS: 1035 15:53:05 -1631.546358 14.100538 BFGS: 1036 15:53:06 -1631.738914 14.149543 BFGS: 1037 15:53:06 -1631.909818 14.157926 BFGS: 1038 15:53:06 -1632.083308 14.192620 BFGS: 1039 15:53:07 -1632.247780 14.188266 BFGS: 1040 15:53:07 -1632.420681 14.219007 BFGS: 1041 15:53:08 -1632.587394 14.217746 BFGS: 1042 15:53:08 -1632.760547 14.242968 BFGS: 1043 15:53:08 -1632.930274 14.248620 BFGS: 1044 15:53:08 -1633.104009 14.271175 BFGS: 1045 15:53:09 -1633.274686 14.286305 BFGS: 1046 15:53:09 -1633.448312 14.299099 BFGS: 1047 15:53:09 -1633.624703 14.317681 BFGS: 1048 15:53:10 -1633.802498 14.331944 BFGS: 1049 15:53:10 -1633.980493 14.361482 BFGS: 1050 15:53:10 -1634.160884 14.366253 BFGS: 1051 15:53:11 -1634.344127 14.413642 BFGS: 1052 15:53:11 -1634.532785 14.405406 BFGS: 1053 15:53:11 -1634.728341 14.440182 BFGS: 1054 15:53:12 -1634.924280 14.462044 BFGS: 1055 15:53:12 -1635.125447 14.490261 BFGS: 1056 15:53:12 -1635.333242 14.519791 BFGS: 1057 15:53:12 -1635.549752 14.553970 BFGS: 1058 15:53:12 -1635.778344 14.593172 BFGS: 1059 15:53:12 -1636.023830 14.639299 BFGS: 1060 15:53:12 -1636.291069 14.708667 BFGS: 1061 15:53:12 -1636.632439 14.753141 BFGS: 1062 15:53:12 -1636.986826 14.863906 BFGS: 1063 15:53:12 -1637.473198 14.967910 BFGS: 1064 15:53:12 -1638.019059 15.101267 BFGS: 1065 15:53:13 -1638.700908 15.260705 BFGS: 1066 15:53:13 -1639.449306 15.422083 BFGS: 1067 15:53:13 -1640.292519 15.596626 BFGS: 1068 15:53:13 -1641.137092 15.762142 BFGS: 1069 15:53:13 -1642.018323 15.903400 BFGS: 1070 15:53:13 -1642.869994 16.040284 BFGS: 1071 15:53:13 -1643.752068 16.153855 BFGS: 1072 15:53:13 -1644.637999 16.265609 BFGS: 1073 15:53:13 -1645.571967 16.361649 BFGS: 1074 15:53:13 -1646.557337 16.438757 BFGS: 1075 15:53:13 -1647.594640 16.505794 BFGS: 1076 15:53:13 -1648.709429 16.546516 BFGS: 1077 15:53:14 -1649.938015 16.551219 BFGS: 1078 15:53:14 -1651.303611 16.512485 BFGS: 1079 15:53:14 -1652.694400 16.429924 BFGS: 1080 15:53:14 -1653.939237 16.326900 BFGS: 1081 15:53:14 -1655.176490 16.504568 BFGS: 1082 15:53:14 -1656.269277 16.599158 BFGS: 1083 15:53:14 -1657.445375 16.715054 BFGS: 1084 15:53:14 -1658.390515 16.724711 BFGS: 1085 15:53:14 -1659.623001 16.908308 BFGS: 1086 15:53:14 -1660.463452 17.224430 BFGS: 1087 15:53:15 -1661.625889 17.422208 BFGS: 1088 15:53:15 -1662.498075 17.671309 BFGS: 1089 15:53:15 -1663.566289 17.817739 BFGS: 1090 15:53:15 -1664.442730 18.006142 BFGS: 1091 15:53:15 -1665.489202 18.093341 BFGS: 1092 15:53:16 -1666.369868 18.229692 BFGS: 1093 15:53:16 -1667.390503 18.266457 BFGS: 1094 15:53:16 -1668.283349 18.351704 BFGS: 1095 15:53:16 -1669.315349 18.321418 BFGS: 1096 15:53:16 -1670.194893 18.363971 BFGS: 1097 15:53:16 -1671.263858 18.249495 BFGS: 1098 15:53:16 -1672.126044 18.252968 BFGS: 1099 15:53:16 -1673.228374 18.055601 BFGS: 1100 15:53:16 -1674.102427 18.011334 BFGS: 1101 15:53:16 -1675.192552 17.756861 BFGS: 1102 15:53:16 -1676.115592 17.650551 BFGS: 1103 15:53:16 -1677.217755 17.809511 BFGS: 1104 15:53:17 -1678.210427 17.771547 BFGS: 1105 15:53:17 -1679.357725 17.784581 BFGS: 1106 15:53:17 -1680.440361 17.618743 BFGS: 1107 15:53:17 -1681.654625 17.482730 BFGS: 1108 15:53:17 -1682.863107 17.155799 BFGS: 1109 15:53:17 -1684.123169 16.865363 BFGS: 1110 15:53:17 -1685.415463 16.335638 BFGS: 1111 15:53:17 -1686.757203 15.889223 BFGS: 1112 15:53:17 -1688.153804 15.137965 BFGS: 1113 15:53:17 -1689.605365 14.488284 BFGS: 1114 15:53:17 -1691.131054 13.504795 BFGS: 1115 15:53:17 -1692.766274 12.931018 BFGS: 1116 15:53:18 -1694.429792 12.174153 BFGS: 1117 15:53:18 -1696.363072 11.190665 BFGS: 1118 15:53:18 -1698.189256 10.096040 BFGS: 1119 15:53:18 -1700.536281 9.331860 BFGS: 1120 15:53:18 -1702.438819 9.681571 BFGS: 1121 15:53:18 -1703.995254 9.327802 BFGS: 1122 15:53:18 -1705.011038 8.172564 BFGS: 1123 15:53:18 -1705.654736 7.217206 BFGS: 1124 15:53:18 -1706.183272 6.036684 BFGS: 1125 15:53:18 -1706.602575 5.834009 BFGS: 1126 15:53:19 -1706.946792 5.497878 BFGS: 1127 15:53:19 -1707.212880 5.067604 BFGS: 1128 15:53:19 -1707.411620 4.504498 BFGS: 1129 15:53:19 -1707.542260 3.943807 BFGS: 1130 15:53:19 -1707.614476 3.530730 BFGS: 1131 15:53:19 -1707.640720 3.621659 BFGS: 1132 15:53:19 -1707.689409 3.347016 BFGS: 1133 15:53:19 -1707.736597 3.165911 BFGS: 1134 15:53:19 -1707.812368 2.612335 BFGS: 1135 15:53:19 -1707.851837 2.570844 BFGS: 1136 15:53:19 -1707.950773 2.197614 BFGS: 1137 15:53:20 -1708.003135 2.171849 BFGS: 1138 15:53:20 -1708.044968 2.074410 BFGS: 1139 15:53:20 -1708.067589 2.004910 BFGS: 1140 15:53:20 -1708.100212 2.033329 BFGS: 1141 15:53:20 -1708.136420 2.215219 BFGS: 1142 15:53:20 -1708.194594 2.462219 BFGS: 1143 15:53:20 -1708.265833 3.008146 BFGS: 1144 15:53:20 -1708.359516 3.045984 BFGS: 1145 15:53:20 -1708.444449 2.881101 BFGS: 1146 15:53:20 -1708.502922 2.569611 BFGS: 1147 15:53:21 -1708.541233 2.345345 BFGS: 1148 15:53:21 -1708.574721 2.344516 BFGS: 1149 15:53:21 -1708.612138 2.568356 BFGS: 1150 15:53:21 -1708.655929 2.838563 BFGS: 1151 15:53:21 -1708.713313 2.979494 BFGS: 1152 15:53:21 -1708.788661 2.854330 BFGS: 1153 15:53:21 -1708.873717 2.455277 BFGS: 1154 15:53:21 -1708.946563 1.995682 BFGS: 1155 15:53:21 -1709.002286 1.910803 BFGS: 1156 15:53:22 -1709.062129 1.943868 BFGS: 1157 15:53:22 -1709.147993 1.865494 BFGS: 1158 15:53:22 -1709.246361 1.677074 BFGS: 1159 15:53:22 -1709.345146 1.632051 BFGS: 1160 15:53:22 -1709.423200 1.541701 BFGS: 1161 15:53:22 -1709.455776 1.578278 BFGS: 1162 15:53:22 -1709.478272 1.750042 BFGS: 1163 15:53:22 -1709.489637 1.714888 BFGS: 1164 15:53:23 -1709.508437 1.560659 BFGS: 1165 15:53:23 -1709.538058 1.456497 BFGS: 1166 15:53:23 -1709.602643 1.746946 BFGS: 1167 15:53:23 -1709.682270 2.166392 BFGS: 1168 15:53:23 -1709.757310 2.125062 BFGS: 1169 15:53:24 -1709.813166 1.619777 BFGS: 1170 15:53:24 -1709.825515 1.122386 BFGS: 1171 15:53:24 -1709.827600 0.905654 BFGS: 1172 15:53:24 -1709.828646 0.820521 BFGS: 1173 15:53:25 -1709.829516 0.853954 BFGS: 1174 15:53:25 -1709.831029 0.927566 BFGS: 1175 15:53:25 -1709.834344 0.988416 BFGS: 1176 15:53:25 -1709.843444 1.085051 BFGS: 1177 15:53:26 -1709.861645 1.098396 BFGS: 1178 15:53:26 -1709.895357 0.932992 BFGS: 1179 15:53:26 -1709.928075 0.613558 BFGS: 1180 15:53:27 -1709.945576 0.383690 BFGS: 1181 15:53:27 -1709.947852 0.331814 BFGS: 1182 15:53:27 -1709.948070 0.333913 BFGS: 1183 15:53:28 -1709.948163 0.340117 BFGS: 1184 15:53:28 -1709.948222 0.350207 BFGS: 1185 15:53:28 -1709.948251 0.355074 BFGS: 1186 15:53:28 -1709.948459 0.371632 BFGS: 1187 15:53:29 -1709.948726 0.386352 BFGS: 1188 15:53:29 -1709.949424 0.396673 BFGS: 1189 15:53:29 -1709.951068 0.413167 BFGS: 1190 15:53:30 -1709.953666 0.380201 BFGS: 1191 15:53:30 -1709.958405 0.224597 BFGS: 1192 15:53:30 -1709.960841 0.081795 BFGS: 1193 15:53:31 -1709.961210 0.023043 BFGS: 1194 15:53:31 -1709.961227 0.023835 BFGS: 1195 15:53:31 -1709.961228 0.023196 BFGS: 1196 15:53:31 -1709.961228 0.022690 BFGS: 1197 15:53:31 -1709.961228 0.022258 BFGS: 1198 15:53:32 -1709.961229 0.022044 BFGS: 1199 15:53:32 -1709.961231 0.022680 BFGS: 1200 15:53:32 -1709.961236 0.025870 BFGS: 1201 15:53:33 -1709.961249 0.029795 BFGS: 1202 15:53:33 -1709.961276 0.034721 BFGS: 1203 15:53:33 -1709.961135 0.104045 BFGS: 1204 15:53:33 -1709.961345 0.037873 BFGS: 1205 15:53:33 -1709.961365 0.024657 BFGS: 1206 15:53:33 -1709.961388 0.003413 BFGS: 1207 15:53:33 -1709.961388 0.002104 BFGS: 1208 15:53:34 -1709.961389 0.000614 BFGS: 1209 15:53:34 -1709.961389 0.000099 BFGS: 1210 15:53:34 -1709.961389 0.000019 BFGS: 1211 15:53:34 -1709.961389 0.000006 BFGS: 1212 15:53:34 -1709.961389 0.000002 BFGS: 1213 15:53:34 -1709.961389 0.000000 BFGS: 1214 15:53:34 -1709.961389 0.000000 BFGS: 1215 15:53:34 -1709.961389 0.000000 BFGS: 1216 15:53:34 -1709.961389 0.000000 Minimization converged after 1216 steps. Maximum force component: 4.533096346467297e-09 eV/Angstrom Maximum stress component: 1.2992797149986624e-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 = [[2.31609797e-16 4.75577385e-01 2.50000000e-01] [5.00000000e-01 9.75577385e-01 2.50000000e-01] [2.57372487e-16 5.24422615e-01 7.50000000e-01] [5.00000000e-01 2.44226148e-02 7.50000000e-01] [2.27390213e-16 7.21718619e-02 2.50000000e-01] [5.00000000e-01 5.72171862e-01 2.50000000e-01] [2.61592071e-16 9.27828138e-01 7.50000000e-01] [5.00000000e-01 4.27828138e-01 7.50000000e-01] [2.25940767e-01 2.06387189e-01 4.08588638e-01] [7.74059233e-01 2.06387189e-01 9.14113625e-02] [7.25940767e-01 7.06387189e-01 4.08588638e-01] [2.74059233e-01 7.06387189e-01 9.14113625e-02] [7.74059233e-01 7.93612811e-01 5.91411362e-01] [2.25940767e-01 7.93612811e-01 9.08588638e-01] [2.74059233e-01 2.93612811e-01 5.91411362e-01] [7.25940767e-01 2.93612811e-01 9.08588638e-01] [3.00090487e-01 2.87001199e-01 4.71928748e-02] [6.99909513e-01 2.87001199e-01 4.52807125e-01] [8.00090487e-01 7.87001199e-01 4.71928748e-02] [1.99909513e-01 7.87001199e-01 4.52807125e-01] [6.99909513e-01 7.12998801e-01 9.52807125e-01] [3.00090487e-01 7.12998801e-01 5.47192875e-01] [1.99909513e-01 2.12998801e-01 9.52807125e-01] [8.00090487e-01 2.12998801e-01 5.47192875e-01] [6.07962700e-01 9.96212905e-01 8.37797939e-01] [3.92037300e-01 9.96212905e-01 6.62202061e-01] [1.07962700e-01 4.96212905e-01 8.37797939e-01] [8.92037300e-01 4.96212905e-01 6.62202061e-01] [3.92037300e-01 3.78709543e-03 1.62202061e-01] [6.07962700e-01 3.78709543e-03 3.37797939e-01] [8.92037300e-01 5.03787095e-01 1.62202061e-01] [1.07962700e-01 5.03787095e-01 3.37797939e-01] [5.06488911e-01 2.38466137e-01 1.08222196e-02] [4.93511089e-01 2.38466137e-01 4.89177780e-01] [6.48891066e-03 7.38466137e-01 1.08222196e-02] [9.93511089e-01 7.38466137e-01 4.89177780e-01] [4.93511089e-01 7.61533863e-01 9.89177780e-01] [5.06488911e-01 7.61533863e-01 5.10822220e-01] [9.93511089e-01 2.61533863e-01 9.89177780e-01] [6.48891066e-03 2.61533863e-01 5.10822220e-01] [8.01491451e-01 9.96526763e-01 2.98262698e-01] [1.98508549e-01 9.96526763e-01 2.01737302e-01] [3.01491451e-01 4.96526763e-01 2.98262698e-01] [6.98508549e-01 4.96526763e-01 2.01737302e-01] [1.98508549e-01 3.47323748e-03 7.01737302e-01] [8.01491451e-01 3.47323748e-03 7.98262698e-01] [6.98508549e-01 5.03473237e-01 7.01737302e-01] [3.01491451e-01 5.03473237e-01 7.98262698e-01]] cellpar = Cell([[8.504796662294249, 6.904531524529403e-17, 2.578718287138569], [6.015259562692206e-17, 6.14026740632267, -8.662346216130315e-18], [2.294599802750866, 1.3135202335356077e-17, 3.783612204488376]]) forces = [[ 2.26999917e-27 2.31717381e-10 -3.26893935e-28] [ 2.26999917e-27 2.31717381e-10 -3.26893935e-28] [-2.48469042e-27 -2.31717381e-10 2.61797934e-28] [-2.37734479e-27 -2.31717381e-10 2.94345934e-28] [-1.56973149e-26 -1.59644056e-09 2.15665735e-27] [-1.56973149e-26 -1.59644056e-09 2.15665735e-27] [ 1.56973149e-26 1.59644056e-09 -2.15665735e-27] [ 1.56973149e-26 1.59644056e-09 -2.15665735e-27] [-2.56193741e-09 -1.29461905e-10 -6.88782082e-10] [ 2.56193741e-09 -1.29461905e-10 6.88782082e-10] [-2.56193741e-09 -1.29461905e-10 -6.88782082e-10] [ 2.56193741e-09 -1.29461905e-10 6.88782082e-10] [ 2.56193741e-09 1.29461905e-10 6.88782082e-10] [-2.56193741e-09 1.29461905e-10 -6.88782082e-10] [ 2.56193741e-09 1.29461905e-10 6.88782082e-10] [-2.56193741e-09 1.29461905e-10 -6.88782082e-10] [ 6.26648839e-10 -1.74653270e-09 -3.51538996e-09] [-6.26648839e-10 -1.74653270e-09 3.51538996e-09] [ 6.26648839e-10 -1.74653270e-09 -3.51538996e-09] [-6.26648839e-10 -1.74653270e-09 3.51538996e-09] [-6.26648839e-10 1.74653270e-09 3.51538996e-09] [ 6.26648839e-10 1.74653270e-09 -3.51538996e-09] [-6.26648839e-10 1.74653270e-09 3.51538996e-09] [ 6.26648839e-10 1.74653270e-09 -3.51538996e-09] [ 1.35889501e-09 -8.98195246e-10 -1.13863990e-09] [-1.35889501e-09 -8.98195246e-10 1.13863990e-09] [ 1.35889501e-09 -8.98195246e-10 -1.13863990e-09] [-1.35889501e-09 -8.98195246e-10 1.13863990e-09] [-1.35889501e-09 8.98195246e-10 1.13863990e-09] [ 1.35889501e-09 8.98195246e-10 -1.13863990e-09] [-1.35889501e-09 8.98195246e-10 1.13863990e-09] [ 1.35889501e-09 8.98195246e-10 -1.13863990e-09] [ 1.75668379e-09 1.98229469e-09 -4.53309635e-09] [-1.75668379e-09 1.98229469e-09 4.53309635e-09] [ 1.75668379e-09 1.98229469e-09 -4.53309635e-09] [-1.75668379e-09 1.98229469e-09 4.53309635e-09] [-1.75668379e-09 -1.98229469e-09 4.53309635e-09] [ 1.75668379e-09 -1.98229469e-09 -4.53309635e-09] [-1.75668379e-09 -1.98229469e-09 4.53309635e-09] [ 1.75668379e-09 -1.98229469e-09 -4.53309635e-09] [-8.50244031e-10 3.16798513e-09 -4.08732154e-09] [ 8.50244031e-10 3.16798513e-09 4.08732154e-09] [-8.50244031e-10 3.16798513e-09 -4.08732154e-09] [ 8.50244031e-10 3.16798513e-09 4.08732154e-09] [ 8.50244031e-10 -3.16798513e-09 4.08732154e-09] [-8.50244031e-10 -3.16798513e-09 -4.08732154e-09] [ 8.50244031e-10 -3.16798513e-09 4.08732154e-09] [-8.50244031e-10 -3.16798513e-09 -4.08732154e-09]] stress = [ 1.29927971e-10 2.65190182e-11 1.08616420e-10 -6.32873651e-27 1.92314630e-12 -1.13368663e-27] energy per atom = -35.62419559490336 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0