element(s): ['Mg', 'O'] AFLOW prototype label: AB_oI48_72_3j_3j Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['21.6124', '0.28527605', '0.19516111', '0.95240624', '0.83353017', '0.79064237', '0.83435111', '0.37183815', '0.16477261', '0.87177363', '0.66519361', '0.45243077', '0.32885612', '0.29062048', '0.33440807'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Mg', 'O', 'O', 'O'] representative atom coordinates = [[0.95240624 0.83353017 0. ] [0.79064237 0.83435111 0. ] [0.37183815 0.16477261 0. ] [0.87177363 0.66519361 0. ] [0.45243077 0.32885612 0. ] [0.29062048 0.33440807 0. ]] spacegroup = 72 cell = [[21.6124, 0, 0], [0, 6.1655, 0], [0, 0, 4.2179]] ========================================= Step Time Energy fmax BFGS: 0 16:20:49 -101.833148 1.7685 BFGS: 1 16:20:49 -102.007639 1.7544 BFGS: 2 16:20:49 -102.143113 1.7252 BFGS: 3 16:20:49 -102.229562 1.6947 BFGS: 4 16:20:49 -102.309960 1.6631 BFGS: 5 16:20:49 -102.390732 1.6308 BFGS: 6 16:20:49 -102.472567 1.5976 BFGS: 7 16:20:49 -102.555141 1.5633 BFGS: 8 16:20:49 -102.638118 1.5282 BFGS: 9 16:20:49 -102.721173 1.4926 BFGS: 10 16:20:49 -102.804102 1.4559 BFGS: 11 16:20:49 -102.886563 1.4182 BFGS: 12 16:20:49 -102.968382 1.3797 BFGS: 13 16:20:49 -103.049412 1.3412 BFGS: 14 16:20:49 -103.129456 1.3011 BFGS: 15 16:20:50 -103.208409 1.2600 BFGS: 16 16:20:50 -103.286164 1.2182 BFGS: 17 16:20:50 -103.362659 1.1765 BFGS: 18 16:20:50 -103.437819 1.1332 BFGS: 19 16:20:50 -103.511591 1.0890 BFGS: 20 16:20:50 -103.583949 1.0441 BFGS: 21 16:20:50 -103.654882 0.9986 BFGS: 22 16:20:50 -103.724404 0.9523 BFGS: 23 16:20:50 -103.792546 0.9055 BFGS: 24 16:20:50 -103.859366 0.8581 BFGS: 25 16:20:50 -103.924947 0.8102 BFGS: 26 16:20:50 -103.989390 0.7619 BFGS: 27 16:20:50 -104.052826 0.7134 BFGS: 28 16:20:50 -104.115402 0.6646 BFGS: 29 16:20:50 -104.177423 0.6147 BFGS: 30 16:20:50 -104.238842 0.5659 BFGS: 31 16:20:50 -104.300091 0.5172 BFGS: 32 16:20:50 -104.361329 0.4998 BFGS: 33 16:20:50 -104.422733 0.4999 BFGS: 34 16:20:50 -104.484470 0.5008 BFGS: 35 16:20:50 -104.546681 0.5026 BFGS: 36 16:20:50 -104.609501 0.5052 BFGS: 37 16:20:51 -104.672693 0.5086 BFGS: 38 16:20:51 -104.736258 0.5120 BFGS: 39 16:20:51 -104.799382 0.5149 BFGS: 40 16:20:51 -104.862305 0.5176 BFGS: 41 16:20:51 -104.925063 0.5203 BFGS: 42 16:20:51 -104.987714 0.5238 BFGS: 43 16:20:51 -105.050386 0.5264 BFGS: 44 16:20:51 -105.112934 0.5292 BFGS: 45 16:20:51 -105.175383 0.5322 BFGS: 46 16:20:51 -105.237763 0.5353 BFGS: 47 16:20:51 -105.300078 0.5385 BFGS: 48 16:20:51 -105.362332 0.5420 BFGS: 49 16:20:51 -105.424553 0.5455 BFGS: 50 16:20:51 -105.486693 0.5493 BFGS: 51 16:20:51 -105.548797 0.5611 BFGS: 52 16:20:51 -105.611168 0.6106 BFGS: 53 16:20:52 -105.673732 0.6537 BFGS: 54 16:20:53 -105.736103 0.6963 BFGS: 55 16:20:53 -105.798445 0.7388 BFGS: 56 16:20:53 -105.860963 0.7817 BFGS: 57 16:20:54 -105.923311 0.8246 BFGS: 58 16:20:54 -105.985517 0.8675 BFGS: 59 16:20:54 -106.047452 0.9100 BFGS: 60 16:20:54 -106.109139 0.9521 BFGS: 61 16:20:55 -106.170563 0.9941 BFGS: 62 16:20:55 -106.231749 1.0357 BFGS: 63 16:20:55 -106.292647 1.0769 BFGS: 64 16:20:55 -106.353255 1.1178 BFGS: 65 16:20:55 -106.413563 1.1585 BFGS: 66 16:20:55 -106.473551 1.1988 BFGS: 67 16:20:55 -106.533206 1.2388 BFGS: 68 16:20:55 -106.592529 1.2785 BFGS: 69 16:20:56 -106.651443 1.3179 BFGS: 70 16:20:56 -106.709929 1.3568 BFGS: 71 16:20:56 -106.767933 1.3952 BFGS: 72 16:20:56 -106.825451 1.4329 BFGS: 73 16:20:56 -106.882642 1.4710 BFGS: 74 16:20:56 -106.939174 1.5077 BFGS: 75 16:20:56 -106.995853 1.5457 BFGS: 76 16:20:57 -107.053860 1.5858 BFGS: 77 16:20:57 -107.117238 1.6396 BFGS: 78 16:20:57 -107.184826 1.7148 BFGS: 79 16:20:57 -107.249157 1.7859 BFGS: 80 16:20:57 -107.310994 1.8482 BFGS: 81 16:20:57 -107.371389 1.9058 BFGS: 82 16:20:58 -107.430769 1.9609 BFGS: 83 16:20:58 -107.489343 2.0147 BFGS: 84 16:20:58 -107.547195 2.0672 BFGS: 85 16:20:58 -107.604510 2.1203 BFGS: 86 16:20:58 -107.661291 2.1732 BFGS: 87 16:20:58 -107.717620 2.2265 BFGS: 88 16:20:58 -107.773558 2.2802 BFGS: 89 16:20:59 -107.829170 2.3346 BFGS: 90 16:20:59 -107.884520 2.3898 BFGS: 91 16:20:59 -107.939671 2.4460 BFGS: 92 16:20:59 -107.994688 2.5035 BFGS: 93 16:20:59 -108.049635 2.5624 BFGS: 94 16:20:59 -108.104570 2.6229 BFGS: 95 16:20:59 -108.159600 2.6849 BFGS: 96 16:21:00 -108.214876 2.7483 BFGS: 97 16:21:00 -108.270527 2.8121 BFGS: 98 16:21:00 -108.326714 2.8777 BFGS: 99 16:21:00 -108.383629 2.9441 BFGS: 100 16:21:00 -108.441444 3.0125 BFGS: 101 16:21:00 -108.500355 3.0819 BFGS: 102 16:21:00 -108.560641 3.1531 BFGS: 103 16:21:00 -108.622593 3.2256 BFGS: 104 16:21:01 -108.686582 3.2997 BFGS: 105 16:21:01 -108.753053 3.3752 BFGS: 106 16:21:01 -108.822575 3.4520 BFGS: 107 16:21:01 -108.895895 3.5299 BFGS: 108 16:21:01 -108.974004 3.6085 BFGS: 109 16:21:01 -109.058284 3.6874 BFGS: 110 16:21:01 -109.150711 3.7658 BFGS: 111 16:21:01 -109.254239 3.8434 BFGS: 112 16:21:01 -109.372830 3.9171 BFGS: 113 16:21:01 -109.512768 3.9876 BFGS: 114 16:21:01 -109.682495 4.0514 BFGS: 115 16:21:02 -109.893582 4.1091 BFGS: 116 16:21:02 -110.159257 4.1595 BFGS: 117 16:21:02 -110.493067 4.2056 BFGS: 118 16:21:02 -110.905008 4.2514 BFGS: 119 16:21:02 -111.399722 4.3053 BFGS: 120 16:21:02 -111.976959 4.3948 BFGS: 121 16:21:03 -112.602963 4.5005 BFGS: 122 16:21:03 -113.254402 4.6501 BFGS: 123 16:21:03 -113.899597 4.8558 BFGS: 124 16:21:03 -114.506942 5.1096 BFGS: 125 16:21:03 -115.063937 5.3718 BFGS: 126 16:21:04 -115.593589 5.5982 BFGS: 127 16:21:04 -116.129651 5.7818 BFGS: 128 16:21:04 -116.696180 5.9380 BFGS: 129 16:21:04 -117.296719 6.0670 BFGS: 130 16:21:04 -117.907259 6.1172 BFGS: 131 16:21:04 -118.476476 6.0674 BFGS: 132 16:21:05 -119.055431 6.0809 BFGS: 133 16:21:05 -119.548215 6.1362 BFGS: 134 16:21:05 -119.976122 6.2411 BFGS: 135 16:21:05 -120.360827 6.3858 BFGS: 136 16:21:05 -120.724557 6.5653 BFGS: 137 16:21:05 -121.081114 6.7510 BFGS: 138 16:21:06 -121.443001 6.9477 BFGS: 139 16:21:06 -121.812936 7.1541 BFGS: 140 16:21:06 -122.191400 7.3687 BFGS: 141 16:21:06 -122.577877 7.5894 BFGS: 142 16:21:06 -122.973283 7.8146 BFGS: 143 16:21:06 -123.380923 8.0425 BFGS: 144 16:21:06 -123.800903 8.2709 BFGS: 145 16:21:06 -124.241534 8.5007 BFGS: 146 16:21:07 -124.712993 8.7320 BFGS: 147 16:21:07 -125.229209 8.9613 BFGS: 148 16:21:07 -125.761888 9.1693 BFGS: 149 16:21:07 -126.315192 9.3427 BFGS: 150 16:21:07 -126.895908 9.4710 BFGS: 151 16:21:07 -127.513294 9.5359 BFGS: 152 16:21:07 -128.183066 9.5148 BFGS: 153 16:21:07 -128.917138 9.3503 BFGS: 154 16:21:08 -129.765395 8.9504 BFGS: 155 16:21:08 -130.692521 8.2095 BFGS: 156 16:21:08 -131.561095 7.1947 BFGS: 157 16:21:08 -132.386572 5.9627 BFGS: 158 16:21:08 -133.214206 4.5274 BFGS: 159 16:21:08 -134.109877 2.8804 BFGS: 160 16:21:08 -135.101067 2.4489 BFGS: 161 16:21:08 -136.041731 2.3723 BFGS: 162 16:21:09 -137.009217 2.6417 BFGS: 163 16:21:09 -138.300307 3.3694 BFGS: 164 16:21:09 -139.851510 4.9944 BFGS: 165 16:21:09 -141.751358 3.4372 BFGS: 166 16:21:09 -143.419740 5.2318 BFGS: 167 16:21:09 -146.285805 5.5323 BFGS: 168 16:21:09 -150.113849 6.4354 BFGS: 169 16:21:10 -154.785903 7.6913 BFGS: 170 16:21:10 -160.341594 9.1636 BFGS: 171 16:21:10 -166.782635 10.4770 BFGS: 172 16:21:10 -173.692033 10.7366 BFGS: 173 16:21:10 -179.253422 7.7606 BFGS: 174 16:21:10 -182.096388 4.9068 BFGS: 175 16:21:11 -182.667158 4.9556 BFGS: 176 16:21:11 -183.796297 5.7436 BFGS: 177 16:21:11 -184.859635 5.7744 BFGS: 178 16:21:11 -185.870590 5.1537 BFGS: 179 16:21:11 -186.832783 5.1440 BFGS: 180 16:21:11 -187.759929 5.1933 BFGS: 181 16:21:12 -188.664987 5.2516 BFGS: 182 16:21:12 -189.567719 5.3284 BFGS: 183 16:21:12 -190.399031 5.4155 BFGS: 184 16:21:13 -191.155099 5.5087 BFGS: 185 16:21:13 -191.845788 5.6002 BFGS: 186 16:21:14 -192.478058 5.6986 BFGS: 187 16:21:14 -193.059003 5.7928 BFGS: 188 16:21:14 -193.602172 5.8809 BFGS: 189 16:21:14 -194.120372 5.9626 BFGS: 190 16:21:15 -194.623973 6.0381 BFGS: 191 16:21:15 -195.120360 6.1079 BFGS: 192 16:21:15 -195.614837 6.1725 BFGS: 193 16:21:16 -196.112154 6.2389 BFGS: 194 16:21:16 -196.609928 6.2939 BFGS: 195 16:21:17 -197.117509 6.3461 BFGS: 196 16:21:17 -197.633954 6.3932 BFGS: 197 16:21:18 -198.161207 6.4350 BFGS: 198 16:21:18 -198.702275 6.4719 BFGS: 199 16:21:19 -199.259413 6.5033 BFGS: 200 16:21:20 -199.835559 6.5285 BFGS: 201 16:21:20 -200.434795 6.5469 BFGS: 202 16:21:21 -201.062505 6.5568 BFGS: 203 16:21:21 -201.724140 6.5582 BFGS: 204 16:21:22 -202.423183 6.5491 BFGS: 205 16:21:23 -203.157699 6.5307 BFGS: 206 16:21:23 -203.918596 6.5085 BFGS: 207 16:21:24 -204.691916 6.4872 BFGS: 208 16:21:24 -205.462570 6.4726 BFGS: 209 16:21:24 -206.219461 6.4677 BFGS: 210 16:21:24 -206.955072 6.4745 BFGS: 211 16:21:25 -207.661266 6.4926 BFGS: 212 16:21:25 -208.334899 6.5237 BFGS: 213 16:21:25 -208.972683 6.5657 BFGS: 214 16:21:25 -209.575822 6.6174 BFGS: 215 16:21:25 -210.145761 6.6771 BFGS: 216 16:21:26 -210.682734 6.7439 BFGS: 217 16:21:26 -211.193626 6.8169 BFGS: 218 16:21:26 -211.670288 6.8919 BFGS: 219 16:21:26 -212.115810 6.9660 BFGS: 220 16:21:26 -212.532633 7.0413 BFGS: 221 16:21:27 -212.919329 7.1143 BFGS: 222 16:21:27 -213.277741 7.1841 BFGS: 223 16:21:27 -213.608939 7.2475 BFGS: 224 16:21:27 -213.916168 7.3062 BFGS: 225 16:21:27 -214.202121 7.3593 BFGS: 226 16:21:28 -214.470597 7.4073 BFGS: 227 16:21:28 -214.725617 7.4513 BFGS: 228 16:21:28 -214.970176 7.4907 BFGS: 229 16:21:28 -215.207974 7.5336 BFGS: 230 16:21:28 -215.438571 7.5636 BFGS: 231 16:21:29 -215.669013 7.5943 BFGS: 232 16:21:29 -215.896631 7.6191 BFGS: 233 16:21:29 -216.126007 7.6450 BFGS: 234 16:21:29 -216.353719 7.6655 BFGS: 235 16:21:30 -216.584523 7.6882 BFGS: 236 16:21:30 -216.813773 7.7048 BFGS: 237 16:21:30 -217.047148 7.7253 BFGS: 238 16:21:30 -217.278510 7.7388 BFGS: 239 16:21:30 -217.515049 7.7584 BFGS: 240 16:21:31 -217.749382 7.7705 BFGS: 241 16:21:31 -217.989565 7.7900 BFGS: 242 16:21:31 -218.227607 7.8011 BFGS: 243 16:21:31 -218.473230 7.8161 BFGS: 244 16:21:32 -218.719747 7.8310 BFGS: 245 16:21:32 -218.972302 7.8540 BFGS: 246 16:21:33 -219.225207 7.8722 BFGS: 247 16:21:33 -219.485597 7.9000 BFGS: 248 16:21:33 -219.747504 7.9235 BFGS: 249 16:21:34 -220.017260 7.9558 BFGS: 250 16:21:34 -220.290441 7.9865 BFGS: 251 16:21:34 -220.568353 8.0233 BFGS: 252 16:21:35 -220.851172 8.0614 BFGS: 253 16:21:35 -221.135642 8.1047 BFGS: 254 16:21:35 -221.425138 8.1472 BFGS: 255 16:21:36 -221.713956 8.1961 BFGS: 256 16:21:36 -222.009453 8.2433 BFGS: 257 16:21:36 -222.302121 8.2974 BFGS: 258 16:21:36 -222.604920 8.3489 BFGS: 259 16:21:37 -222.906738 8.4069 BFGS: 260 16:21:37 -223.221943 8.4650 BFGS: 261 16:21:37 -223.547781 8.5310 BFGS: 262 16:21:38 -223.873824 8.5945 BFGS: 263 16:21:38 -224.228929 8.6790 BFGS: 264 16:21:38 -224.583363 8.7499 BFGS: 265 16:21:39 -224.931597 8.8382 BFGS: 266 16:21:39 -225.311872 8.9184 BFGS: 267 16:21:39 -225.664178 9.0172 BFGS: 268 16:21:40 -226.044733 9.1131 BFGS: 269 16:21:40 -226.410511 9.2095 BFGS: 270 16:21:40 -226.787308 9.2997 BFGS: 271 16:21:41 -227.155528 9.3897 BFGS: 272 16:21:41 -227.521395 9.4741 BFGS: 273 16:21:41 -227.876731 9.5550 BFGS: 274 16:21:41 -228.222462 9.6350 BFGS: 275 16:21:42 -228.558473 9.7104 BFGS: 276 16:21:42 -228.880060 9.7829 BFGS: 277 16:21:42 -229.188035 9.8522 BFGS: 278 16:21:42 -229.483493 9.9199 BFGS: 279 16:21:42 -229.768521 9.9858 BFGS: 280 16:21:43 -230.045992 10.0490 BFGS: 281 16:21:43 -230.320939 10.1091 BFGS: 282 16:21:43 -230.595129 10.1667 BFGS: 283 16:21:43 -230.876775 10.2337 BFGS: 284 16:21:44 -231.169400 10.2825 BFGS: 285 16:21:44 -231.474561 10.3271 BFGS: 286 16:21:44 -231.756851 10.3615 BFGS: 287 16:21:45 -232.023341 10.3885 BFGS: 288 16:21:45 -232.278627 10.4107 BFGS: 289 16:21:45 -232.526365 10.4270 BFGS: 290 16:21:45 -232.769034 10.4400 BFGS: 291 16:21:45 -233.008451 10.4499 BFGS: 292 16:21:46 -233.246105 10.4565 BFGS: 293 16:21:46 -233.480952 10.4629 BFGS: 294 16:21:46 -233.715438 10.4662 BFGS: 295 16:21:46 -233.951583 10.4692 BFGS: 296 16:21:46 -234.189240 10.4776 BFGS: 297 16:21:47 -234.427536 10.4785 BFGS: 298 16:21:47 -234.668493 10.4794 BFGS: 299 16:21:47 -234.911515 10.4811 BFGS: 300 16:21:47 -235.157134 10.4815 BFGS: 301 16:21:47 -235.405187 10.4816 BFGS: 302 16:21:47 -235.656229 10.4885 BFGS: 303 16:21:47 -235.908539 10.4884 BFGS: 304 16:21:47 -236.164158 10.4897 BFGS: 305 16:21:48 -236.422460 10.4898 BFGS: 306 16:21:48 -236.684419 10.4902 BFGS: 307 16:21:48 -236.948977 10.4905 BFGS: 308 16:21:48 -237.217492 10.4913 BFGS: 309 16:21:48 -237.488135 10.4917 BFGS: 310 16:21:48 -237.763274 10.4929 BFGS: 311 16:21:49 -238.039607 10.4934 BFGS: 312 16:21:49 -238.321421 10.4954 BFGS: 313 16:21:49 -238.602711 10.5019 BFGS: 314 16:21:49 -238.889948 10.5042 BFGS: 315 16:21:49 -239.174330 10.5035 BFGS: 316 16:21:49 -239.467450 10.5056 BFGS: 317 16:21:49 -239.757769 10.5052 BFGS: 318 16:21:50 -240.054852 10.5063 BFGS: 319 16:21:50 -240.351258 10.5062 BFGS: 320 16:21:50 -240.652651 10.5072 BFGS: 321 16:21:50 -240.954053 10.5071 BFGS: 322 16:21:50 -241.259424 10.5077 BFGS: 323 16:21:51 -241.564702 10.5073 BFGS: 324 16:21:51 -241.873299 10.5075 BFGS: 325 16:21:51 -242.179391 10.5067 BFGS: 326 16:21:51 -242.483496 10.5060 BFGS: 327 16:21:51 -242.784340 10.5047 BFGS: 328 16:21:52 -243.083416 10.5038 BFGS: 329 16:21:52 -243.378536 10.5017 BFGS: 330 16:21:52 -243.672516 10.5002 BFGS: 331 16:21:52 -243.961588 10.4971 BFGS: 332 16:21:52 -244.250195 10.4947 BFGS: 333 16:21:52 -244.533166 10.4907 BFGS: 334 16:21:53 -244.815703 10.4871 BFGS: 335 16:21:53 -245.092668 10.4821 BFGS: 336 16:21:53 -245.368307 10.4771 BFGS: 337 16:21:53 -245.638588 10.4721 BFGS: 338 16:21:53 -245.906293 10.4654 BFGS: 339 16:21:53 -246.168271 10.4579 BFGS: 340 16:21:53 -246.425929 10.4505 BFGS: 341 16:21:53 -246.676102 10.4431 BFGS: 342 16:21:53 -246.918182 10.4340 BFGS: 343 16:21:54 -247.147285 10.4228 BFGS: 344 16:21:54 -247.360361 10.4091 BFGS: 345 16:21:54 -247.693066 10.3973 BFGS: 346 16:21:54 -247.979878 10.3798 BFGS: 347 16:21:54 -248.305315 10.3714 BFGS: 348 16:21:55 -248.625683 10.3641 BFGS: 349 16:21:55 -248.985621 10.3568 BFGS: 350 16:21:55 -249.468873 10.3502 BFGS: 351 16:21:55 -249.902428 10.3535 BFGS: 352 16:21:55 -250.407051 10.3658 BFGS: 353 16:21:55 -250.883065 10.3692 BFGS: 354 16:21:55 -251.326491 10.3802 BFGS: 355 16:21:55 -251.779542 10.3835 BFGS: 356 16:21:56 -252.250521 10.3955 BFGS: 357 16:21:56 -252.735813 10.4026 BFGS: 358 16:21:56 -253.244692 10.4156 BFGS: 359 16:21:56 -253.771810 10.4262 BFGS: 360 16:21:56 -254.328511 10.4408 BFGS: 361 16:21:56 -254.915675 10.4563 BFGS: 362 16:21:56 -255.528108 10.4768 BFGS: 363 16:21:57 -256.169952 10.4954 BFGS: 364 16:21:57 -256.848038 10.5173 BFGS: 365 16:21:57 -257.559212 10.5388 BFGS: 366 16:21:57 -258.308957 10.5622 BFGS: 367 16:21:57 -259.095330 10.5863 BFGS: 368 16:21:57 -259.922068 10.6139 BFGS: 369 16:21:57 -260.787744 10.6396 BFGS: 370 16:21:58 -261.694612 10.6661 BFGS: 371 16:21:58 -262.641784 10.6920 BFGS: 372 16:21:58 -263.630011 10.7176 BFGS: 373 16:21:58 -264.658464 10.7415 BFGS: 374 16:21:58 -265.726900 10.7636 BFGS: 375 16:21:58 -266.834049 10.7828 BFGS: 376 16:21:58 -267.978735 10.7982 BFGS: 377 16:21:59 -269.159132 10.8117 BFGS: 378 16:21:59 -270.372982 10.8165 BFGS: 379 16:21:59 -271.617487 10.8146 BFGS: 380 16:21:59 -272.889599 10.8024 BFGS: 381 16:21:59 -274.184986 10.7790 BFGS: 382 16:21:59 -275.499490 10.7444 BFGS: 383 16:21:59 -276.828350 10.6936 BFGS: 384 16:22:00 -278.156940 10.6238 BFGS: 385 16:22:00 -279.502252 10.5353 BFGS: 386 16:22:00 -280.859100 10.4303 BFGS: 387 16:22:00 -282.193735 10.2876 BFGS: 388 16:22:00 -283.549476 10.1460 BFGS: 389 16:22:00 -284.854494 9.9484 BFGS: 390 16:22:00 -286.183740 9.7608 BFGS: 391 16:22:01 -287.476802 9.5282 BFGS: 392 16:22:01 -288.779961 9.2917 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16:23:47 -370.039104 3.1156 BFGS: 1046 16:23:47 -370.059715 3.1260 BFGS: 1047 16:23:47 -370.080514 3.1326 BFGS: 1048 16:23:47 -370.101506 3.1422 BFGS: 1049 16:23:48 -370.122690 3.1505 BFGS: 1050 16:23:48 -370.144092 3.1595 BFGS: 1051 16:23:48 -370.165669 3.1685 BFGS: 1052 16:23:48 -370.187425 3.1769 BFGS: 1053 16:23:48 -370.209353 3.1849 BFGS: 1054 16:23:49 -370.231449 3.1927 BFGS: 1055 16:23:49 -370.253710 3.2003 BFGS: 1056 16:23:49 -370.276133 3.2077 BFGS: 1057 16:23:49 -370.298718 3.2152 BFGS: 1058 16:23:50 -370.321472 3.2219 BFGS: 1059 16:23:50 -370.344427 3.2292 BFGS: 1060 16:23:50 -370.367518 3.2368 BFGS: 1061 16:23:50 -370.390752 3.2440 BFGS: 1062 16:23:50 -370.414167 3.2504 BFGS: 1063 16:23:51 -370.437732 3.2573 BFGS: 1064 16:23:51 -370.461434 3.2641 BFGS: 1065 16:23:51 -370.485265 3.2711 BFGS: 1066 16:23:51 -370.509221 3.2781 BFGS: 1067 16:23:52 -370.533300 3.2852 BFGS: 1068 16:23:52 -370.557497 3.2925 BFGS: 1069 16:23:52 -370.581845 3.3010 BFGS: 1070 16:23:52 -370.606315 3.3076 BFGS: 1071 16:23:52 -370.630913 3.3153 BFGS: 1072 16:23:52 -370.655667 3.3226 BFGS: 1073 16:23:52 -370.680540 3.3302 BFGS: 1074 16:23:52 -370.705520 3.3383 BFGS: 1075 16:23:52 -370.730603 3.3466 BFGS: 1076 16:23:52 -370.755785 3.3552 BFGS: 1077 16:23:52 -370.781067 3.3641 BFGS: 1078 16:23:52 -370.806447 3.3733 BFGS: 1079 16:23:53 -370.831927 3.3828 BFGS: 1080 16:23:53 -370.857509 3.3926 BFGS: 1081 16:23:53 -370.883200 3.4027 BFGS: 1082 16:23:53 -370.908985 3.4130 BFGS: 1083 16:23:53 -370.934880 3.4235 BFGS: 1084 16:23:53 -370.960873 3.4331 BFGS: 1085 16:23:53 -370.986964 3.4444 BFGS: 1086 16:23:53 -371.013156 3.4553 BFGS: 1087 16:23:53 -371.039442 3.4664 BFGS: 1088 16:23:54 -371.065823 3.4777 BFGS: 1089 16:23:54 -371.092297 3.4891 BFGS: 1090 16:23:54 -371.118890 3.5010 BFGS: 1091 16:23:54 -371.145615 3.5103 BFGS: 1092 16:23:54 -371.172457 3.5210 BFGS: 1093 16:23:54 -371.199394 3.5319 BFGS: 1094 16:23:54 -371.226424 3.5431 BFGS: 1095 16:23:54 -371.253541 3.5544 BFGS: 1096 16:23:55 -371.280744 3.5656 BFGS: 1097 16:23:55 -371.308029 3.5768 BFGS: 1098 16:23:55 -371.335394 3.5880 BFGS: 1099 16:23:55 -371.362839 3.5991 BFGS: 1100 16:23:55 -371.390360 3.6100 BFGS: 1101 16:23:55 -371.417956 3.6209 BFGS: 1102 16:23:55 -371.445624 3.6316 BFGS: 1103 16:23:55 -371.473363 3.6421 BFGS: 1104 16:23:56 -371.501169 3.6525 BFGS: 1105 16:23:56 -371.529041 3.6628 BFGS: 1106 16:23:56 -371.556973 3.6729 BFGS: 1107 16:23:56 -371.584964 3.6828 BFGS: 1108 16:23:56 -371.613011 3.6925 BFGS: 1109 16:23:56 -371.641111 3.7019 BFGS: 1110 16:23:56 -371.669262 3.7112 BFGS: 1111 16:23:56 -371.697458 3.7204 BFGS: 1112 16:23:56 -371.725706 3.7291 BFGS: 1113 16:23:56 -371.754078 3.7385 BFGS: 1114 16:23:56 -371.782468 3.7473 BFGS: 1115 16:23:57 -371.810884 3.7557 BFGS: 1116 16:23:57 -371.839331 3.7638 BFGS: 1117 16:23:57 -371.867803 3.7715 BFGS: 1118 16:23:57 -371.896322 3.7781 BFGS: 1119 16:23:57 -371.924880 3.7847 BFGS: 1120 16:23:57 -371.953483 3.7933 BFGS: 1121 16:23:57 -371.982111 3.7961 BFGS: 1122 16:23:57 -372.010758 3.8022 BFGS: 1123 16:23:58 -372.039417 3.8086 BFGS: 1124 16:23:58 -372.068084 3.8151 BFGS: 1125 16:23:58 -372.096751 3.8214 BFGS: 1126 16:23:58 -372.125421 3.8276 BFGS: 1127 16:23:58 -372.154089 3.8338 BFGS: 1128 16:23:58 -372.182752 3.8398 BFGS: 1129 16:23:58 -372.211406 3.8457 BFGS: 1130 16:23:59 -372.240050 3.8514 BFGS: 1131 16:23:59 -372.268680 3.8569 BFGS: 1132 16:23:59 -372.297294 3.8623 BFGS: 1133 16:23:59 -372.325888 3.8676 BFGS: 1134 16:23:59 -372.354459 3.8726 BFGS: 1135 16:23:59 -372.383005 3.8775 BFGS: 1136 16:23:59 -372.411540 3.8823 BFGS: 1137 16:24:00 -372.440070 3.8868 BFGS: 1138 16:24:00 -372.468561 3.8909 BFGS: 1139 16:24:00 -372.497014 3.8951 BFGS: 1140 16:24:00 -372.525469 3.8980 BFGS: 1141 16:24:00 -372.553870 3.9023 BFGS: 1142 16:24:01 -372.582229 3.9061 BFGS: 1143 16:24:01 -372.610534 3.9097 BFGS: 1144 16:24:01 -372.638785 3.9131 BFGS: 1145 16:24:02 -372.666979 3.9163 BFGS: 1146 16:24:02 -372.695111 3.9193 BFGS: 1147 16:24:02 -372.723179 3.9221 BFGS: 1148 16:24:02 -372.751179 3.9247 BFGS: 1149 16:24:02 -372.779113 3.9268 BFGS: 1150 16:24:03 -372.806985 3.9290 BFGS: 1151 16:24:03 -372.834792 3.9312 BFGS: 1152 16:24:03 -372.862519 3.9317 BFGS: 1153 16:24:04 -372.890149 3.9339 BFGS: 1154 16:24:04 -372.917695 3.9351 BFGS: 1155 16:24:04 -372.945145 3.9334 BFGS: 1156 16:24:05 -372.972503 3.9346 BFGS: 1157 16:24:05 -372.999787 3.9352 BFGS: 1158 16:24:05 -373.026939 3.9349 BFGS: 1159 16:24:05 -373.053996 3.9354 BFGS: 1160 16:24:06 -373.080948 3.9352 BFGS: 1161 16:24:06 -373.107785 3.9350 BFGS: 1162 16:24:06 -373.134520 3.9344 BFGS: 1163 16:24:06 -373.161139 3.9337 BFGS: 1164 16:24:07 -373.187627 3.9323 BFGS: 1165 16:24:07 -373.213990 3.9310 BFGS: 1166 16:24:07 -373.240200 3.9289 BFGS: 1167 16:24:07 -373.266282 3.9272 BFGS: 1168 16:24:08 -373.292310 3.9212 BFGS: 1169 16:24:08 -373.318433 3.9104 BFGS: 1170 16:24:08 -373.344314 3.9129 BFGS: 1171 16:24:08 -373.370030 3.9093 BFGS: 1172 16:24:08 -373.395568 3.9071 BFGS: 1173 16:24:08 -373.420942 3.9034 BFGS: 1174 16:24:09 -373.446199 3.8906 BFGS: 1175 16:24:09 -373.472066 3.8702 BFGS: 1176 16:24:09 -373.497551 3.8735 BFGS: 1177 16:24:09 -373.522808 3.8690 BFGS: 1178 16:24:09 -373.547846 3.8650 BFGS: 1179 16:24:09 -373.572689 3.8591 BFGS: 1180 16:24:09 -373.597331 3.8532 BFGS: 1181 16:24:09 -373.621773 3.8466 BFGS: 1182 16:24:10 -373.646011 3.8396 BFGS: 1183 16:24:10 -373.670039 3.8321 BFGS: 1184 16:24:10 -373.693854 3.8242 BFGS: 1185 16:24:10 -373.717452 3.8159 BFGS: 1186 16:24:10 -373.740832 3.8072 BFGS: 1187 16:24:10 -373.763976 3.7971 BFGS: 1188 16:24:10 -373.786903 3.7864 BFGS: 1189 16:24:10 -373.809598 3.7760 BFGS: 1190 16:24:10 -373.832057 3.7651 BFGS: 1191 16:24:11 -373.854274 3.7540 BFGS: 1192 16:24:11 -373.876244 3.7422 BFGS: 1193 16:24:11 -373.897964 3.7300 BFGS: 1194 16:24:11 -373.919430 3.7172 BFGS: 1195 16:24:11 -373.940638 3.7039 BFGS: 1196 16:24:11 -373.961583 3.6899 BFGS: 1197 16:24:11 -373.982261 3.6754 BFGS: 1198 16:24:11 -374.002669 3.6601 BFGS: 1199 16:24:11 -374.022818 3.6443 BFGS: 1200 16:24:11 -374.042676 3.6270 BFGS: 1201 16:24:12 -374.062257 3.6087 BFGS: 1202 16:24:12 -374.081551 3.5915 BFGS: 1203 16:24:12 -374.100558 3.5715 BFGS: 1204 16:24:12 -374.119269 3.5530 BFGS: 1205 16:24:12 -374.137689 3.5314 BFGS: 1206 16:24:12 -374.155823 3.5111 BFGS: 1207 16:24:12 -374.173667 3.4871 BFGS: 1208 16:24:12 -374.191197 3.4666 BFGS: 1209 16:24:12 -374.208431 3.4404 BFGS: 1210 16:24:13 -374.225340 3.4183 BFGS: 1211 16:24:13 -374.242004 3.3889 BFGS: 1212 16:24:13 -374.258326 3.3646 BFGS: 1213 16:24:13 -374.274338 3.3330 BFGS: 1214 16:24:13 -374.290014 3.3070 BFGS: 1215 16:24:13 -374.305374 3.2730 BFGS: 1216 16:24:13 -374.320413 3.2438 BFGS: 1217 16:24:13 -374.335132 3.2081 BFGS: 1218 16:24:14 -374.349529 3.1756 BFGS: 1219 16:24:14 -374.363618 3.1374 BFGS: 1220 16:24:14 -374.377386 3.1010 BFGS: 1221 16:24:14 -374.390846 3.0599 BFGS: 1222 16:24:14 -374.403992 3.0192 BFGS: 1223 16:24:14 -374.416835 2.9743 BFGS: 1224 16:24:14 -374.429377 2.9288 BFGS: 1225 16:24:14 -374.441627 2.8793 BFGS: 1226 16:24:15 -374.453589 2.8286 BFGS: 1227 16:24:15 -374.465272 2.7730 BFGS: 1228 16:24:15 -374.476689 2.7158 BFGS: 1229 16:24:15 -374.487857 2.6535 BFGS: 1230 16:24:15 -374.498791 2.5885 BFGS: 1231 16:24:15 -374.509518 2.5173 BFGS: 1232 16:24:15 -374.520057 2.4423 BFGS: 1233 16:24:15 -374.530454 2.3593 BFGS: 1234 16:24:16 -374.540745 2.2709 BFGS: 1235 16:24:16 -374.551002 2.1712 BFGS: 1236 16:24:16 -374.561298 2.0640 BFGS: 1237 16:24:16 -374.571758 1.9383 BFGS: 1238 16:24:16 -374.582545 1.7994 BFGS: 1239 16:24:16 -374.593781 1.6280 BFGS: 1240 16:24:16 -374.604273 1.4605 BFGS: 1241 16:24:17 -374.613828 1.2849 BFGS: 1242 16:24:17 -374.623552 1.1146 BFGS: 1243 16:24:17 -374.633076 0.9341 BFGS: 1244 16:24:17 -374.643369 0.7558 BFGS: 1245 16:24:17 -374.653230 0.5836 BFGS: 1246 16:24:17 -374.664481 0.4079 BFGS: 1247 16:24:17 -374.673010 0.2684 BFGS: 1248 16:24:17 -374.679643 0.1733 BFGS: 1249 16:24:17 -374.685096 0.1032 BFGS: 1250 16:24:17 -374.689681 0.0795 BFGS: 1251 16:24:17 -374.693538 0.0704 BFGS: 1252 16:24:17 -374.696741 0.0602 BFGS: 1253 16:24:17 -374.699321 0.0490 BFGS: 1254 16:24:17 -374.701286 0.0475 BFGS: 1255 16:24:17 -374.702633 0.0445 BFGS: 1256 16:24:18 -374.703353 0.0343 BFGS: 1257 16:24:18 -374.703478 0.0193 BFGS: 1258 16:24:18 -374.703486 0.0116 BFGS: 1259 16:24:18 -374.703492 0.0005 BFGS: 1260 16:24:18 -374.703492 0.0005 BFGS: 1261 16:24:18 -374.703492 0.0002 BFGS: 1262 16:24:18 -374.703492 0.0001 BFGS: 1263 16:24:18 -374.703492 0.0000 BFGS: 1264 16:24:18 -374.703492 0.0000 BFGS: 1265 16:24:18 -374.703492 0.0000 BFGS: 1266 16:24:18 -374.703492 0.0000 BFGS: 1267 16:24:18 -374.703492 0.0000 BFGS: 1268 16:24:18 -374.703492 0.0000 BFGS: 1269 16:24:18 -374.703492 0.0000 BFGS: 1270 16:24:18 -374.703492 0.0000 BFGS: 1271 16:24:19 -374.703492 0.0000 Minimization converged after 1271 steps. Maximum force component: 7.79313382393407e-09 eV/Angstrom Maximum stress component: 5.7562966471106655e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[9.55284551e-01 7.03157088e-01 2.74551199e-33] [4.47154486e-02 2.96842912e-01 0.00000000e+00] [5.44715449e-01 2.03157088e-01 2.59923471e-32] [4.55284551e-01 7.96842912e-01 3.42063789e-32] [4.55284551e-01 2.03157088e-01 5.00000000e-01] [5.44715449e-01 7.96842912e-01 5.00000000e-01] [4.47154486e-02 7.03157088e-01 5.00000000e-01] [9.55284551e-01 2.96842912e-01 5.00000000e-01] [7.09203911e-01 8.37948755e-01 1.80033573e-34] [2.90796089e-01 1.62051245e-01 1.12520983e-35] [7.90796089e-01 3.37948755e-01 0.00000000e+00] [2.09203911e-01 6.62051245e-01 0.00000000e+00] [2.09203911e-01 3.37948755e-01 5.00000000e-01] [7.90796089e-01 6.62051245e-01 5.00000000e-01] [2.90796089e-01 8.37948755e-01 5.00000000e-01] [7.09203911e-01 1.62051245e-01 5.00000000e-01] [3.72621899e-01 3.41581489e-01 0.00000000e+00] [6.27378101e-01 6.58418511e-01 6.07613310e-34] [1.27378101e-01 8.41581489e-01 5.85109113e-34] [8.72621899e-01 1.58418511e-01 1.01268885e-34] [8.72621899e-01 8.41581489e-01 5.00000000e-01] [1.27378101e-01 1.58418511e-01 5.00000000e-01] [6.27378101e-01 3.41581489e-01 5.00000000e-01] [3.72621899e-01 6.58418511e-01 5.00000000e-01] [8.07435619e-01 9.32681164e-01 6.75125900e-34] [1.92564381e-01 6.73188356e-02 2.16602893e-34] [6.92564381e-01 4.32681164e-01 0.00000000e+00] [3.07435619e-01 5.67318836e-01 4.95092326e-34] [3.07435619e-01 4.32681164e-01 5.00000000e-01] [6.92564381e-01 5.67318836e-01 5.00000000e-01] [1.92564381e-01 9.32681164e-01 5.00000000e-01] [8.07435619e-01 6.73188356e-02 5.00000000e-01] [5.18299729e-01 5.64836989e-01 6.75125900e-35] [4.81700271e-01 4.35163011e-01 2.25041967e-34] [9.81700271e-01 6.48369894e-02 7.65142686e-34] [1.82997290e-02 9.35163011e-01 0.00000000e+00] [1.82997290e-02 6.48369894e-02 5.00000000e-01] [9.81700271e-01 9.35163011e-01 5.00000000e-01] [4.81700271e-01 5.64836989e-01 5.00000000e-01] [5.18299729e-01 4.35163011e-01 5.00000000e-01] [2.71147951e-01 4.36895785e-01 3.48815048e-34] [7.28852049e-01 5.63104215e-01 0.00000000e+00] [2.28852049e-01 9.36895785e-01 7.20134293e-34] [7.71147951e-01 6.31042147e-02 0.00000000e+00] [7.71147951e-01 9.36895785e-01 5.00000000e-01] [2.28852049e-01 6.31042147e-02 5.00000000e-01] [7.28852049e-01 4.36895785e-01 5.00000000e-01] [2.71147951e-01 5.63104215e-01 5.00000000e-01]] cellpar = Cell([[24.75124976817315, -9.127059521119277e-36, -5.863627038236871e-47], [8.866475068072147e-36, 6.811945171567512, -4.075626916984783e-19], [1.167231550996728e-46, -5.381093474210685e-19, 2.1395231006823123]]) forces = [[ 7.05903002e-10 9.81683319e-10 -5.87346912e-29] [-7.05903002e-10 -9.81683319e-10 5.87346912e-29] [-7.05903002e-10 9.81683319e-10 -5.87346912e-29] [ 7.05903002e-10 -9.81683319e-10 5.87346912e-29] [ 7.05903002e-10 9.81683319e-10 -5.87346912e-29] [-7.05903002e-10 -9.81683319e-10 5.87346912e-29] [-7.05903002e-10 9.81683319e-10 -5.87346912e-29] [ 7.05903002e-10 -9.81683319e-10 5.87346912e-29] [ 2.16745052e-10 -1.07447944e-09 6.42867378e-29] [-2.16745052e-10 1.07447944e-09 -6.42867378e-29] [-2.16745052e-10 -1.07447944e-09 6.42867378e-29] [ 2.16745052e-10 1.07447944e-09 -6.42867378e-29] [ 2.16745052e-10 -1.07447944e-09 6.42867378e-29] [-2.16745052e-10 1.07447944e-09 -6.42867378e-29] [-2.16745052e-10 -1.07447944e-09 6.42867378e-29] [ 2.16745052e-10 1.07447944e-09 -6.42867378e-29] [-1.44166038e-09 7.72867869e-11 -4.62411398e-30] [ 1.44166038e-09 -7.72867869e-11 4.62411398e-30] [ 1.44166038e-09 7.72867869e-11 -4.62411398e-30] [-1.44166038e-09 -7.72867869e-11 4.62411398e-30] [-1.44166038e-09 7.72867869e-11 -4.62411398e-30] [ 1.44166038e-09 -7.72867869e-11 4.62411398e-30] [ 1.44166038e-09 7.72867869e-11 -4.62411398e-30] [-1.44166038e-09 -7.72867869e-11 4.62411398e-30] [ 7.25267508e-09 -2.36546997e-09 1.41527461e-28] [-7.25267508e-09 2.36546997e-09 -1.41527461e-28] [-7.25267508e-09 -2.36546997e-09 1.41527461e-28] [ 7.25267508e-09 2.36546997e-09 -1.41527461e-28] [ 7.25267508e-09 -2.36546997e-09 1.41527461e-28] [-7.25267508e-09 2.36546997e-09 -1.41527461e-28] [-7.25267508e-09 -2.36546997e-09 1.41527461e-28] [ 7.25267508e-09 2.36546997e-09 -1.41527461e-28] [-7.79313382e-09 -3.24565788e-09 1.94189623e-28] [ 7.79313382e-09 3.24565788e-09 -1.94189623e-28] [ 7.79313382e-09 -3.24565788e-09 1.94189623e-28] [-7.79313382e-09 3.24565788e-09 -1.94189623e-28] [-7.79313382e-09 -3.24565788e-09 1.94189623e-28] [ 7.79313382e-09 3.24565788e-09 -1.94189623e-28] [ 7.79313382e-09 -3.24565788e-09 1.94189623e-28] [-7.79313382e-09 3.24565788e-09 -1.94189623e-28] [-6.35384644e-09 -2.63585707e-09 1.57704881e-28] [ 6.35384644e-09 2.63585707e-09 -1.57704881e-28] [ 6.35384644e-09 -2.63585707e-09 1.57704881e-28] [-6.35384644e-09 2.63585707e-09 -1.57704881e-28] [-6.35384644e-09 -2.63585707e-09 1.57704881e-28] [ 6.35384644e-09 2.63585707e-09 -1.57704881e-28] [ 6.35384644e-09 -2.63585707e-09 1.57704881e-28] [-6.35384644e-09 2.63585707e-09 -1.57704881e-28]] stress = [ 6.95414310e-12 1.27549352e-11 5.75629665e-11 6.65200737e-30 -9.41403297e-51 -3.74301997e-32] energy per atom = -7.806322751571755 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0