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 11:00:36 -101.833148 1.768540 BFGS: 1 11:00:37 -102.007639 1.754408 BFGS: 2 11:00:37 -102.143113 1.725197 BFGS: 3 11:00:37 -102.229562 1.694700 BFGS: 4 11:00:37 -102.309960 1.663148 BFGS: 5 11:00:37 -102.390732 1.630759 BFGS: 6 11:00:37 -102.472567 1.597584 BFGS: 7 11:00:37 -102.555141 1.563340 BFGS: 8 11:00:37 -102.638118 1.528235 BFGS: 9 11:00:37 -102.721173 1.492576 BFGS: 10 11:00:37 -102.804102 1.455867 BFGS: 11 11:00:37 -102.886563 1.418208 BFGS: 12 11:00:37 -102.968382 1.379698 BFGS: 13 11:00:38 -103.049412 1.341247 BFGS: 14 11:00:38 -103.129456 1.301061 BFGS: 15 11:00:38 -103.208409 1.260045 BFGS: 16 11:00:38 -103.286164 1.218210 BFGS: 17 11:00:38 -103.362659 1.176528 BFGS: 18 11:00:38 -103.437819 1.133170 BFGS: 19 11:00:38 -103.511591 1.088992 BFGS: 20 11:00:38 -103.583949 1.044142 BFGS: 21 11:00:38 -103.654882 0.998596 BFGS: 22 11:00:38 -103.724404 0.952338 BFGS: 23 11:00:38 -103.792546 0.905478 BFGS: 24 11:00:38 -103.859366 0.858074 BFGS: 25 11:00:38 -103.924947 0.810195 BFGS: 26 11:00:38 -103.989390 0.761920 BFGS: 27 11:00:38 -104.052826 0.713360 BFGS: 28 11:00:39 -104.115402 0.664560 BFGS: 29 11:00:39 -104.177423 0.614705 BFGS: 30 11:00:39 -104.238842 0.565856 BFGS: 31 11:00:39 -104.300091 0.517168 BFGS: 32 11:00:39 -104.361329 0.499825 BFGS: 33 11:00:39 -104.422733 0.499926 BFGS: 34 11:00:39 -104.484470 0.500848 BFGS: 35 11:00:39 -104.546681 0.502602 BFGS: 36 11:00:39 -104.609501 0.505180 BFGS: 37 11:00:39 -104.672693 0.508605 BFGS: 38 11:00:39 -104.736258 0.512015 BFGS: 39 11:00:39 -104.799382 0.514863 BFGS: 40 11:00:39 -104.862305 0.517552 BFGS: 41 11:00:39 -104.925063 0.520255 BFGS: 42 11:00:40 -104.987714 0.523804 BFGS: 43 11:00:40 -105.050386 0.526410 BFGS: 44 11:00:40 -105.112934 0.529188 BFGS: 45 11:00:40 -105.175383 0.532235 BFGS: 46 11:00:40 -105.237763 0.535328 BFGS: 47 11:00:40 -105.300078 0.538533 BFGS: 48 11:00:40 -105.362332 0.542021 BFGS: 49 11:00:40 -105.424553 0.545522 BFGS: 50 11:00:40 -105.486693 0.549328 BFGS: 51 11:00:40 -105.548797 0.561090 BFGS: 52 11:00:40 -105.611168 0.610646 BFGS: 53 11:00:40 -105.673732 0.653693 BFGS: 54 11:00:40 -105.736103 0.696328 BFGS: 55 11:00:40 -105.798445 0.738769 BFGS: 56 11:00:40 -105.860963 0.781684 BFGS: 57 11:00:41 -105.923311 0.824579 BFGS: 58 11:00:41 -105.985517 0.867519 BFGS: 59 11:00:41 -106.047452 0.909994 BFGS: 60 11:00:41 -106.109139 0.952127 BFGS: 61 11:00:41 -106.170563 0.994103 BFGS: 62 11:00:41 -106.231749 1.035691 BFGS: 63 11:00:41 -106.292647 1.076917 BFGS: 64 11:00:41 -106.353255 1.117827 BFGS: 65 11:00:41 -106.413563 1.158453 BFGS: 66 11:00:41 -106.473551 1.198777 BFGS: 67 11:00:41 -106.533206 1.238784 BFGS: 68 11:00:41 -106.592529 1.278536 BFGS: 69 11:00:41 -106.651443 1.317855 BFGS: 70 11:00:42 -106.709929 1.356768 BFGS: 71 11:00:42 -106.767933 1.395221 BFGS: 72 11:00:42 -106.825451 1.432949 BFGS: 73 11:00:42 -106.882642 1.470971 BFGS: 74 11:00:42 -106.939174 1.507738 BFGS: 75 11:00:42 -106.995853 1.545698 BFGS: 76 11:00:42 -107.053860 1.585776 BFGS: 77 11:00:42 -107.117238 1.639609 BFGS: 78 11:00:42 -107.184826 1.714796 BFGS: 79 11:00:42 -107.249157 1.785887 BFGS: 80 11:00:42 -107.310994 1.848183 BFGS: 81 11:00:42 -107.371389 1.905784 BFGS: 82 11:00:42 -107.430769 1.960916 BFGS: 83 11:00:42 -107.489343 2.014696 BFGS: 84 11:00:42 -107.547195 2.067160 BFGS: 85 11:00:43 -107.604510 2.120289 BFGS: 86 11:00:43 -107.661291 2.173221 BFGS: 87 11:00:43 -107.717620 2.226456 BFGS: 88 11:00:43 -107.773558 2.280167 BFGS: 89 11:00:43 -107.829170 2.334557 BFGS: 90 11:00:43 -107.884520 2.389797 BFGS: 91 11:00:43 -107.939671 2.446048 BFGS: 92 11:00:43 -107.994688 2.503511 BFGS: 93 11:00:43 -108.049635 2.562401 BFGS: 94 11:00:43 -108.104570 2.622948 BFGS: 95 11:00:43 -108.159600 2.684903 BFGS: 96 11:00:44 -108.214876 2.748272 BFGS: 97 11:00:44 -108.270527 2.812099 BFGS: 98 11:00:44 -108.326714 2.877690 BFGS: 99 11:00:44 -108.383629 2.944113 BFGS: 100 11:00:44 -108.441444 3.012474 BFGS: 101 11:00:44 -108.500355 3.081870 BFGS: 102 11:00:44 -108.560641 3.153067 BFGS: 103 11:00:44 -108.622593 3.225572 BFGS: 104 11:00:45 -108.686582 3.299661 BFGS: 105 11:00:45 -108.753053 3.375215 BFGS: 106 11:00:45 -108.822575 3.451984 BFGS: 107 11:00:45 -108.895895 3.529935 BFGS: 108 11:00:45 -108.974004 3.608527 BFGS: 109 11:00:45 -109.058284 3.687444 BFGS: 110 11:00:45 -109.150711 3.765779 BFGS: 111 11:00:45 -109.254239 3.843436 BFGS: 112 11:00:45 -109.372830 3.917051 BFGS: 113 11:00:46 -109.512768 3.987583 BFGS: 114 11:00:46 -109.682495 4.051408 BFGS: 115 11:00:46 -109.893582 4.109116 BFGS: 116 11:00:46 -110.159257 4.159513 BFGS: 117 11:00:46 -110.493067 4.205630 BFGS: 118 11:00:46 -110.905008 4.251444 BFGS: 119 11:00:46 -111.399722 4.305263 BFGS: 120 11:00:46 -111.976959 4.394846 BFGS: 121 11:00:46 -112.602963 4.500474 BFGS: 122 11:00:46 -113.254402 4.650113 BFGS: 123 11:00:46 -113.899597 4.855788 BFGS: 124 11:00:46 -114.506942 5.109598 BFGS: 125 11:00:47 -115.063937 5.371833 BFGS: 126 11:00:47 -115.593589 5.598234 BFGS: 127 11:00:47 -116.129651 5.781816 BFGS: 128 11:00:47 -116.696180 5.938008 BFGS: 129 11:00:47 -117.296719 6.066963 BFGS: 130 11:00:47 -117.907259 6.117204 BFGS: 131 11:00:47 -118.476476 6.067391 BFGS: 132 11:00:47 -119.055431 6.080869 BFGS: 133 11:00:47 -119.548215 6.136216 BFGS: 134 11:00:47 -119.976122 6.241111 BFGS: 135 11:00:47 -120.360827 6.385825 BFGS: 136 11:00:47 -120.724557 6.565326 BFGS: 137 11:00:48 -121.081114 6.750958 BFGS: 138 11:00:48 -121.443001 6.947660 BFGS: 139 11:00:48 -121.812936 7.154103 BFGS: 140 11:00:48 -122.191400 7.368662 BFGS: 141 11:00:48 -122.577877 7.589449 BFGS: 142 11:00:48 -122.973283 7.814602 BFGS: 143 11:00:48 -123.380923 8.042495 BFGS: 144 11:00:48 -123.800903 8.270854 BFGS: 145 11:00:48 -124.241534 8.500650 BFGS: 146 11:00:48 -124.712993 8.731993 BFGS: 147 11:00:48 -125.229209 8.961294 BFGS: 148 11:00:48 -125.761888 9.169272 BFGS: 149 11:00:48 -126.315192 9.342724 BFGS: 150 11:00:48 -126.895908 9.471010 BFGS: 151 11:00:48 -127.513294 9.535948 BFGS: 152 11:00:49 -128.183066 9.514811 BFGS: 153 11:00:49 -128.917138 9.350326 BFGS: 154 11:00:49 -129.765395 8.950412 BFGS: 155 11:00:49 -130.692521 8.209526 BFGS: 156 11:00:49 -131.561095 7.194734 BFGS: 157 11:00:49 -132.386572 5.962684 BFGS: 158 11:00:49 -133.214206 4.527353 BFGS: 159 11:00:49 -134.109877 2.880414 BFGS: 160 11:00:49 -135.101067 2.448945 BFGS: 161 11:00:49 -136.041731 2.372284 BFGS: 162 11:00:49 -137.009217 2.641735 BFGS: 163 11:00:50 -138.300307 3.369432 BFGS: 164 11:00:50 -139.851510 4.994367 BFGS: 165 11:00:50 -141.751358 3.437222 BFGS: 166 11:00:50 -143.419740 5.231811 BFGS: 167 11:00:50 -146.285805 5.532329 BFGS: 168 11:00:50 -150.113849 6.435399 BFGS: 169 11:00:50 -154.785903 7.691333 BFGS: 170 11:00:50 -160.341594 9.163560 BFGS: 171 11:00:50 -166.782635 10.476950 BFGS: 172 11:00:50 -173.692033 10.736628 BFGS: 173 11:00:50 -179.253422 7.760564 BFGS: 174 11:00:50 -182.096388 4.906766 BFGS: 175 11:00:50 -182.667158 4.955616 BFGS: 176 11:00:51 -183.796297 5.743609 BFGS: 177 11:00:51 -184.859635 5.774423 BFGS: 178 11:00:51 -185.870590 5.153677 BFGS: 179 11:00:51 -186.832783 5.144033 BFGS: 180 11:00:51 -187.759929 5.193318 BFGS: 181 11:00:51 -188.664987 5.251632 BFGS: 182 11:00:51 -189.567719 5.328440 BFGS: 183 11:00:51 -190.399031 5.415539 BFGS: 184 11:00:51 -191.155099 5.508734 BFGS: 185 11:00:51 -191.845788 5.600247 BFGS: 186 11:00:51 -192.478058 5.698634 BFGS: 187 11:00:51 -193.059003 5.792789 BFGS: 188 11:00:52 -193.602172 5.880890 BFGS: 189 11:00:52 -194.120372 5.962582 BFGS: 190 11:00:52 -194.623973 6.038117 BFGS: 191 11:00:52 -195.120360 6.107935 BFGS: 192 11:00:52 -195.614837 6.172517 BFGS: 193 11:00:52 -196.112154 6.238859 BFGS: 194 11:00:52 -196.609928 6.293913 BFGS: 195 11:00:52 -197.117509 6.346114 BFGS: 196 11:00:52 -197.633954 6.393249 BFGS: 197 11:00:52 -198.161207 6.435008 BFGS: 198 11:00:52 -198.702275 6.471861 BFGS: 199 11:00:52 -199.259413 6.503270 BFGS: 200 11:00:52 -199.835559 6.528503 BFGS: 201 11:00:52 -200.434795 6.546933 BFGS: 202 11:00:52 -201.062505 6.556754 BFGS: 203 11:00:52 -201.724140 6.558192 BFGS: 204 11:00:52 -202.423183 6.549056 BFGS: 205 11:00:52 -203.157699 6.530701 BFGS: 206 11:00:52 -203.918596 6.508511 BFGS: 207 11:00:53 -204.691916 6.487193 BFGS: 208 11:00:53 -205.462570 6.472618 BFGS: 209 11:00:53 -206.219461 6.467663 BFGS: 210 11:00:53 -206.955072 6.474546 BFGS: 211 11:00:53 -207.661266 6.492587 BFGS: 212 11:00:53 -208.334899 6.523691 BFGS: 213 11:00:53 -208.972683 6.565746 BFGS: 214 11:00:53 -209.575822 6.617449 BFGS: 215 11:00:53 -210.145761 6.677105 BFGS: 216 11:00:53 -210.682734 6.743939 BFGS: 217 11:00:53 -211.193626 6.816930 BFGS: 218 11:00:53 -211.670288 6.891902 BFGS: 219 11:00:53 -212.115810 6.966010 BFGS: 220 11:00:53 -212.532633 7.041280 BFGS: 221 11:00:53 -212.919329 7.114315 BFGS: 222 11:00:53 -213.277741 7.184057 BFGS: 223 11:00:53 -213.608939 7.247546 BFGS: 224 11:00:53 -213.916168 7.306199 BFGS: 225 11:00:53 -214.202121 7.359339 BFGS: 226 11:00:53 -214.470597 7.407286 BFGS: 227 11:00:54 -214.725617 7.451347 BFGS: 228 11:00:54 -214.970176 7.490668 BFGS: 229 11:00:54 -215.207974 7.533566 BFGS: 230 11:00:54 -215.438571 7.563624 BFGS: 231 11:00:54 -215.669013 7.594260 BFGS: 232 11:00:54 -215.896631 7.619063 BFGS: 233 11:00:54 -216.126007 7.645047 BFGS: 234 11:00:54 -216.353719 7.665540 BFGS: 235 11:00:54 -216.584523 7.688217 BFGS: 236 11:00:54 -216.813773 7.704752 BFGS: 237 11:00:54 -217.047148 7.725270 BFGS: 238 11:00:54 -217.278510 7.738822 BFGS: 239 11:00:54 -217.515049 7.758364 BFGS: 240 11:00:54 -217.749382 7.770485 BFGS: 241 11:00:54 -217.989565 7.789976 BFGS: 242 11:00:54 -218.227607 7.801098 BFGS: 243 11:00:54 -218.473230 7.816127 BFGS: 244 11:00:54 -218.719747 7.831036 BFGS: 245 11:00:54 -218.972302 7.853995 BFGS: 246 11:00:54 -219.225207 7.872241 BFGS: 247 11:00:54 -219.485597 7.899965 BFGS: 248 11:00:54 -219.747504 7.923479 BFGS: 249 11:00:55 -220.017260 7.955810 BFGS: 250 11:00:55 -220.290441 7.986522 BFGS: 251 11:00:55 -220.568353 8.023316 BFGS: 252 11:00:55 -220.851172 8.061376 BFGS: 253 11:00:55 -221.135642 8.104655 BFGS: 254 11:00:55 -221.425138 8.147238 BFGS: 255 11:00:55 -221.713956 8.196128 BFGS: 256 11:00:55 -222.009453 8.243267 BFGS: 257 11:00:55 -222.302121 8.297367 BFGS: 258 11:00:55 -222.604920 8.348920 BFGS: 259 11:00:55 -222.906738 8.406874 BFGS: 260 11:00:56 -223.221943 8.465044 BFGS: 261 11:00:56 -223.547781 8.531016 BFGS: 262 11:00:56 -223.873824 8.594476 BFGS: 263 11:00:56 -224.228929 8.678999 BFGS: 264 11:00:56 -224.583363 8.749851 BFGS: 265 11:00:56 -224.931597 8.838236 BFGS: 266 11:00:56 -225.311872 8.918413 BFGS: 267 11:00:56 -225.664178 9.017221 BFGS: 268 11:00:56 -226.044733 9.113067 BFGS: 269 11:00:56 -226.410511 9.209477 BFGS: 270 11:00:56 -226.787308 9.299685 BFGS: 271 11:00:56 -227.155528 9.389717 BFGS: 272 11:00:56 -227.521395 9.474080 BFGS: 273 11:00:56 -227.876731 9.555024 BFGS: 274 11:00:56 -228.222462 9.634975 BFGS: 275 11:00:56 -228.558473 9.710443 BFGS: 276 11:00:56 -228.880060 9.782850 BFGS: 277 11:00:57 -229.188035 9.852183 BFGS: 278 11:00:57 -229.483493 9.919852 BFGS: 279 11:00:57 -229.768521 9.985814 BFGS: 280 11:00:57 -230.045992 10.048979 BFGS: 281 11:00:57 -230.320939 10.109075 BFGS: 282 11:00:57 -230.595129 10.166653 BFGS: 283 11:00:57 -230.876775 10.233652 BFGS: 284 11:00:57 -231.169400 10.282534 BFGS: 285 11:00:57 -231.474561 10.327060 BFGS: 286 11:00:57 -231.756851 10.361492 BFGS: 287 11:00:57 -232.023341 10.388503 BFGS: 288 11:00:57 -232.278627 10.410690 BFGS: 289 11:00:58 -232.526365 10.427043 BFGS: 290 11:00:58 -232.769034 10.440045 BFGS: 291 11:00:58 -233.008451 10.449866 BFGS: 292 11:00:58 -233.246105 10.456527 BFGS: 293 11:00:58 -233.480952 10.462939 BFGS: 294 11:00:58 -233.715438 10.466202 BFGS: 295 11:00:58 -233.951583 10.469197 BFGS: 296 11:00:58 -234.189240 10.477585 BFGS: 297 11:00:58 -234.427536 10.478545 BFGS: 298 11:00:58 -234.668493 10.479428 BFGS: 299 11:00:58 -234.911515 10.481054 BFGS: 300 11:00:59 -235.157134 10.481467 BFGS: 301 11:00:59 -235.405187 10.481641 BFGS: 302 11:00:59 -235.656229 10.488465 BFGS: 303 11:00:59 -235.908539 10.488407 BFGS: 304 11:00:59 -236.164158 10.489749 BFGS: 305 11:00:59 -236.422460 10.489754 BFGS: 306 11:00:59 -236.684419 10.490224 BFGS: 307 11:00:59 -236.948977 10.490457 BFGS: 308 11:00:59 -237.217492 10.491308 BFGS: 309 11:00:59 -237.488135 10.491692 BFGS: 310 11:00:59 -237.763274 10.492905 BFGS: 311 11:01:00 -238.039607 10.493440 BFGS: 312 11:01:00 -238.321421 10.495422 BFGS: 313 11:01:00 -238.602711 10.501869 BFGS: 314 11:01:00 -238.889948 10.504222 BFGS: 315 11:01:00 -239.174330 10.503481 BFGS: 316 11:01:00 -239.467450 10.505570 BFGS: 317 11:01:00 -239.757769 10.505151 BFGS: 318 11:01:00 -240.054852 10.506323 BFGS: 319 11:01:00 -240.351258 10.506188 BFGS: 320 11:01:00 -240.652651 10.507224 BFGS: 321 11:01:00 -240.954053 10.507063 BFGS: 322 11:01:01 -241.259424 10.507656 BFGS: 323 11:01:01 -241.564702 10.507297 BFGS: 324 11:01:01 -241.873299 10.507452 BFGS: 325 11:01:01 -242.179391 10.506666 BFGS: 326 11:01:01 -242.483496 10.506019 BFGS: 327 11:01:01 -242.784340 10.504693 BFGS: 328 11:01:01 -243.083416 10.503812 BFGS: 329 11:01:01 -243.378536 10.501709 BFGS: 330 11:01:01 -243.672516 10.500165 BFGS: 331 11:01:01 -243.961588 10.497143 BFGS: 332 11:01:01 -244.250195 10.494653 BFGS: 333 11:01:01 -244.533166 10.490666 BFGS: 334 11:01:01 -244.815703 10.487052 BFGS: 335 11:01:01 -245.092668 10.482093 BFGS: 336 11:01:01 -245.368307 10.477051 BFGS: 337 11:01:01 -245.638588 10.472064 BFGS: 338 11:01:01 -245.906293 10.465375 BFGS: 339 11:01:01 -246.168271 10.457912 BFGS: 340 11:01:02 -246.425929 10.450530 BFGS: 341 11:01:02 -246.676102 10.443078 BFGS: 342 11:01:02 -246.918182 10.434011 BFGS: 343 11:01:02 -247.147285 10.422823 BFGS: 344 11:01:02 -247.360361 10.409085 BFGS: 345 11:01:02 -247.693066 10.397259 BFGS: 346 11:01:02 -247.979878 10.379807 BFGS: 347 11:01:02 -248.305315 10.371432 BFGS: 348 11:01:02 -248.625683 10.364087 BFGS: 349 11:01:02 -248.985621 10.356782 BFGS: 350 11:01:02 -249.468873 10.350236 BFGS: 351 11:01:02 -249.902428 10.353479 BFGS: 352 11:01:02 -250.407051 10.365807 BFGS: 353 11:01:02 -250.883065 10.369223 BFGS: 354 11:01:02 -251.326491 10.380213 BFGS: 355 11:01:02 -251.779542 10.383504 BFGS: 356 11:01:03 -252.250521 10.395497 BFGS: 357 11:01:03 -252.735813 10.402649 BFGS: 358 11:01:03 -253.244692 10.415561 BFGS: 359 11:01:03 -253.771810 10.426166 BFGS: 360 11:01:03 -254.328511 10.440763 BFGS: 361 11:01:03 -254.915675 10.456327 BFGS: 362 11:01:03 -255.528108 10.476765 BFGS: 363 11:01:03 -256.169952 10.495441 BFGS: 364 11:01:03 -256.848038 10.517276 BFGS: 365 11:01:03 -257.559212 10.538827 BFGS: 366 11:01:03 -258.308957 10.562228 BFGS: 367 11:01:04 -259.095330 10.586273 BFGS: 368 11:01:04 -259.922068 10.613886 BFGS: 369 11:01:04 -260.787744 10.639595 BFGS: 370 11:01:04 -261.694612 10.666121 BFGS: 371 11:01:04 -262.641784 10.691974 BFGS: 372 11:01:04 -263.630011 10.717569 BFGS: 373 11:01:04 -264.658464 10.741451 BFGS: 374 11:01:04 -265.726900 10.763617 BFGS: 375 11:01:04 -266.834049 10.782814 BFGS: 376 11:01:04 -267.978735 10.798174 BFGS: 377 11:01:04 -269.159132 10.811651 BFGS: 378 11:01:04 -270.372982 10.816506 BFGS: 379 11:01:05 -271.617487 10.814609 BFGS: 380 11:01:05 -272.889599 10.802401 BFGS: 381 11:01:05 -274.184986 10.779042 BFGS: 382 11:01:05 -275.499490 10.744385 BFGS: 383 11:01:05 -276.828350 10.693557 BFGS: 384 11:01:05 -278.156940 10.623794 BFGS: 385 11:01:05 -279.502252 10.535279 BFGS: 386 11:01:05 -280.859100 10.430301 BFGS: 387 11:01:05 -282.193735 10.287631 BFGS: 388 11:01:06 -283.549476 10.146014 BFGS: 389 11:01:06 -284.854494 9.948443 BFGS: 390 11:01:06 -286.183740 9.760795 BFGS: 391 11:01:06 -287.476802 9.528203 BFGS: 392 11:01:06 -288.779961 9.291651 BFGS: 393 11:01:06 -290.067201 9.027044 BFGS: 394 11:01:06 -291.357023 8.753825 BFGS: 395 11:01:06 -292.637795 8.455254 BFGS: 396 11:01:06 -293.925312 8.146282 BFGS: 397 11:01:06 -295.213570 7.819460 BFGS: 398 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11:01:36 -369.998490 3.093987 BFGS: 1044 11:01:36 -370.018699 3.105034 BFGS: 1045 11:01:36 -370.039104 3.115606 BFGS: 1046 11:01:36 -370.059715 3.125958 BFGS: 1047 11:01:36 -370.080514 3.132608 BFGS: 1048 11:01:36 -370.101506 3.142221 BFGS: 1049 11:01:36 -370.122690 3.150537 BFGS: 1050 11:01:37 -370.144092 3.159475 BFGS: 1051 11:01:37 -370.165669 3.168520 BFGS: 1052 11:01:37 -370.187425 3.176851 BFGS: 1053 11:01:37 -370.209353 3.184889 BFGS: 1054 11:01:37 -370.231449 3.192672 BFGS: 1055 11:01:37 -370.253710 3.200255 BFGS: 1056 11:01:37 -370.276133 3.207668 BFGS: 1057 11:01:37 -370.298718 3.215159 BFGS: 1058 11:01:37 -370.321472 3.221883 BFGS: 1059 11:01:37 -370.344427 3.229243 BFGS: 1060 11:01:37 -370.367518 3.236779 BFGS: 1061 11:01:37 -370.390752 3.243972 BFGS: 1062 11:01:37 -370.414167 3.250386 BFGS: 1063 11:01:37 -370.437732 3.257254 BFGS: 1064 11:01:37 -370.461434 3.264129 BFGS: 1065 11:01:37 -370.485265 3.271054 BFGS: 1066 11:01:37 -370.509221 3.278062 BFGS: 1067 11:01:37 -370.533300 3.285195 BFGS: 1068 11:01:37 -370.557497 3.292477 BFGS: 1069 11:01:37 -370.581845 3.300964 BFGS: 1070 11:01:38 -370.606315 3.307606 BFGS: 1071 11:01:38 -370.630913 3.315274 BFGS: 1072 11:01:38 -370.655667 3.322616 BFGS: 1073 11:01:38 -370.680540 3.330240 BFGS: 1074 11:01:38 -370.705520 3.338300 BFGS: 1075 11:01:38 -370.730603 3.346633 BFGS: 1076 11:01:38 -370.755785 3.355242 BFGS: 1077 11:01:38 -370.781067 3.364142 BFGS: 1078 11:01:38 -370.806447 3.373330 BFGS: 1079 11:01:38 -370.831927 3.382799 BFGS: 1080 11:01:38 -370.857509 3.392575 BFGS: 1081 11:01:38 -370.883200 3.402717 BFGS: 1082 11:01:38 -370.908985 3.413032 BFGS: 1083 11:01:38 -370.934880 3.423515 BFGS: 1084 11:01:38 -370.960873 3.433113 BFGS: 1085 11:01:38 -370.986964 3.444378 BFGS: 1086 11:01:38 -371.013156 3.455289 BFGS: 1087 11:01:38 -371.039442 3.466380 BFGS: 1088 11:01:38 -371.065823 3.477705 BFGS: 1089 11:01:38 -371.092297 3.489099 BFGS: 1090 11:01:39 -371.118890 3.501039 BFGS: 1091 11:01:39 -371.145615 3.510263 BFGS: 1092 11:01:39 -371.172457 3.520973 BFGS: 1093 11:01:39 -371.199394 3.531919 BFGS: 1094 11:01:39 -371.226424 3.543098 BFGS: 1095 11:01:39 -371.253541 3.554360 BFGS: 1096 11:01:39 -371.280744 3.565611 BFGS: 1097 11:01:39 -371.308029 3.576826 BFGS: 1098 11:01:39 -371.335394 3.587980 BFGS: 1099 11:01:39 -371.362839 3.599052 BFGS: 1100 11:01:39 -371.390360 3.610024 BFGS: 1101 11:01:39 -371.417956 3.620878 BFGS: 1102 11:01:39 -371.445624 3.631600 BFGS: 1103 11:01:39 -371.473363 3.642138 BFGS: 1104 11:01:39 -371.501169 3.652538 BFGS: 1105 11:01:39 -371.529041 3.662797 BFGS: 1106 11:01:39 -371.556973 3.672876 BFGS: 1107 11:01:39 -371.584964 3.682774 BFGS: 1108 11:01:39 -371.613011 3.692483 BFGS: 1109 11:01:39 -371.641111 3.701947 BFGS: 1110 11:01:40 -371.669262 3.711235 BFGS: 1111 11:01:40 -371.697458 3.720366 BFGS: 1112 11:01:40 -371.725706 3.729132 BFGS: 1113 11:01:40 -371.754078 3.738532 BFGS: 1114 11:01:40 -371.782468 3.747349 BFGS: 1115 11:01:40 -371.810884 3.755676 BFGS: 1116 11:01:40 -371.839331 3.763786 BFGS: 1117 11:01:40 -371.867803 3.771459 BFGS: 1118 11:01:40 -371.896322 3.778064 BFGS: 1119 11:01:40 -371.924880 3.784725 BFGS: 1120 11:01:40 -371.953483 3.793271 BFGS: 1121 11:01:40 -371.982111 3.796097 BFGS: 1122 11:01:40 -372.010758 3.802203 BFGS: 1123 11:01:40 -372.039417 3.808626 BFGS: 1124 11:01:40 -372.068084 3.815127 BFGS: 1125 11:01:40 -372.096751 3.821431 BFGS: 1126 11:01:40 -372.125421 3.827632 BFGS: 1127 11:01:40 -372.154089 3.833785 BFGS: 1128 11:01:40 -372.182752 3.839800 BFGS: 1129 11:01:40 -372.211406 3.845670 BFGS: 1130 11:01:41 -372.240050 3.851384 BFGS: 1131 11:01:41 -372.268680 3.856940 BFGS: 1132 11:01:41 -372.297294 3.862335 BFGS: 1133 11:01:41 -372.325888 3.867566 BFGS: 1134 11:01:41 -372.354459 3.872632 BFGS: 1135 11:01:41 -372.383005 3.877528 BFGS: 1136 11:01:41 -372.411540 3.882253 BFGS: 1137 11:01:41 -372.440070 3.886771 BFGS: 1138 11:01:41 -372.468561 3.890942 BFGS: 1139 11:01:41 -372.497014 3.895104 BFGS: 1140 11:01:41 -372.525469 3.897979 BFGS: 1141 11:01:41 -372.553870 3.902333 BFGS: 1142 11:01:41 -372.582229 3.906145 BFGS: 1143 11:01:41 -372.610534 3.909732 BFGS: 1144 11:01:41 -372.638785 3.913127 BFGS: 1145 11:01:41 -372.666979 3.916347 BFGS: 1146 11:01:41 -372.695111 3.919343 BFGS: 1147 11:01:41 -372.723179 3.922136 BFGS: 1148 11:01:41 -372.751179 3.924717 BFGS: 1149 11:01:41 -372.779113 3.926807 BFGS: 1150 11:01:42 -372.806985 3.929031 BFGS: 1151 11:01:42 -372.834792 3.931184 BFGS: 1152 11:01:42 -372.862519 3.931712 BFGS: 1153 11:01:42 -372.890149 3.933909 BFGS: 1154 11:01:42 -372.917695 3.935115 BFGS: 1155 11:01:42 -372.945145 3.933426 BFGS: 1156 11:01:42 -372.972503 3.934614 BFGS: 1157 11:01:42 -372.999787 3.935196 BFGS: 1158 11:01:42 -373.026939 3.934920 BFGS: 1159 11:01:42 -373.053996 3.935362 BFGS: 1160 11:01:42 -373.080948 3.935240 BFGS: 1161 11:01:42 -373.107785 3.934966 BFGS: 1162 11:01:42 -373.134520 3.934393 BFGS: 1163 11:01:42 -373.161139 3.933714 BFGS: 1164 11:01:42 -373.187627 3.932331 BFGS: 1165 11:01:42 -373.213990 3.930996 BFGS: 1166 11:01:42 -373.240200 3.928876 BFGS: 1167 11:01:42 -373.266282 3.927162 BFGS: 1168 11:01:42 -373.292310 3.921217 BFGS: 1169 11:01:42 -373.318433 3.910446 BFGS: 1170 11:01:43 -373.344314 3.912864 BFGS: 1171 11:01:43 -373.370030 3.909346 BFGS: 1172 11:01:43 -373.395568 3.907148 BFGS: 1173 11:01:43 -373.420942 3.903440 BFGS: 1174 11:01:43 -373.446199 3.890642 BFGS: 1175 11:01:43 -373.472066 3.870166 BFGS: 1176 11:01:43 -373.497551 3.873512 BFGS: 1177 11:01:43 -373.522808 3.868967 BFGS: 1178 11:01:43 -373.547846 3.864955 BFGS: 1179 11:01:43 -373.572689 3.859099 BFGS: 1180 11:01:43 -373.597331 3.853231 BFGS: 1181 11:01:43 -373.621773 3.846569 BFGS: 1182 11:01:43 -373.646011 3.839620 BFGS: 1183 11:01:43 -373.670039 3.832077 BFGS: 1184 11:01:43 -373.693854 3.824212 BFGS: 1185 11:01:43 -373.717452 3.815878 BFGS: 1186 11:01:43 -373.740832 3.807238 BFGS: 1187 11:01:43 -373.763976 3.797092 BFGS: 1188 11:01:43 -373.786903 3.786407 BFGS: 1189 11:01:43 -373.809598 3.776038 BFGS: 1190 11:01:44 -373.832057 3.765084 BFGS: 1191 11:01:44 -373.854274 3.753959 BFGS: 1192 11:01:44 -373.876244 3.742159 BFGS: 1193 11:01:44 -373.897964 3.730008 BFGS: 1194 11:01:44 -373.919430 3.717166 BFGS: 1195 11:01:44 -373.940638 3.703917 BFGS: 1196 11:01:44 -373.961583 3.689863 BFGS: 1197 11:01:44 -373.982261 3.675411 BFGS: 1198 11:01:44 -374.002669 3.660101 BFGS: 1199 11:01:44 -374.022818 3.644342 BFGS: 1200 11:01:44 -374.042676 3.627014 BFGS: 1201 11:01:44 -374.062257 3.608731 BFGS: 1202 11:01:44 -374.081551 3.591490 BFGS: 1203 11:01:44 -374.100558 3.571539 BFGS: 1204 11:01:44 -374.119269 3.553011 BFGS: 1205 11:01:44 -374.137689 3.531407 BFGS: 1206 11:01:44 -374.155823 3.511082 BFGS: 1207 11:01:44 -374.173667 3.487145 BFGS: 1208 11:01:44 -374.191197 3.466609 BFGS: 1209 11:01:45 -374.208431 3.440421 BFGS: 1210 11:01:45 -374.225340 3.418316 BFGS: 1211 11:01:45 -374.242004 3.388901 BFGS: 1212 11:01:45 -374.258326 3.364602 BFGS: 1213 11:01:45 -374.274338 3.333043 BFGS: 1214 11:01:45 -374.290014 3.306955 BFGS: 1215 11:01:45 -374.305374 3.273004 BFGS: 1216 11:01:45 -374.320413 3.243837 BFGS: 1217 11:01:45 -374.335132 3.208142 BFGS: 1218 11:01:45 -374.349529 3.175579 BFGS: 1219 11:01:45 -374.363618 3.137420 BFGS: 1220 11:01:45 -374.377386 3.100983 BFGS: 1221 11:01:45 -374.390846 3.059904 BFGS: 1222 11:01:45 -374.403992 3.019156 BFGS: 1223 11:01:45 -374.416835 2.974296 BFGS: 1224 11:01:45 -374.429377 2.928810 BFGS: 1225 11:01:45 -374.441627 2.879287 BFGS: 1226 11:01:45 -374.453589 2.828553 BFGS: 1227 11:01:45 -374.465272 2.773042 BFGS: 1228 11:01:46 -374.476689 2.715810 BFGS: 1229 11:01:46 -374.487857 2.653531 BFGS: 1230 11:01:46 -374.498791 2.588523 BFGS: 1231 11:01:46 -374.509518 2.517338 BFGS: 1232 11:01:46 -374.520057 2.442273 BFGS: 1233 11:01:46 -374.530454 2.359250 BFGS: 1234 11:01:46 -374.540745 2.270921 BFGS: 1235 11:01:46 -374.551002 2.171218 BFGS: 1236 11:01:46 -374.561298 2.063967 BFGS: 1237 11:01:46 -374.571758 1.938333 BFGS: 1238 11:01:46 -374.582545 1.799361 BFGS: 1239 11:01:46 -374.593781 1.627990 BFGS: 1240 11:01:46 -374.604273 1.460460 BFGS: 1241 11:01:46 -374.613828 1.284861 BFGS: 1242 11:01:46 -374.623552 1.114578 BFGS: 1243 11:01:46 -374.633076 0.934095 BFGS: 1244 11:01:46 -374.643369 0.755820 BFGS: 1245 11:01:46 -374.653230 0.583574 BFGS: 1246 11:01:46 -374.664481 0.407907 BFGS: 1247 11:01:46 -374.673010 0.268363 BFGS: 1248 11:01:47 -374.679643 0.173330 BFGS: 1249 11:01:47 -374.685096 0.103227 BFGS: 1250 11:01:47 -374.689681 0.079479 BFGS: 1251 11:01:47 -374.693538 0.070370 BFGS: 1252 11:01:47 -374.696741 0.060193 BFGS: 1253 11:01:47 -374.699321 0.048994 BFGS: 1254 11:01:47 -374.701286 0.047475 BFGS: 1255 11:01:47 -374.702633 0.044533 BFGS: 1256 11:01:47 -374.703353 0.034308 BFGS: 1257 11:01:47 -374.703478 0.019278 BFGS: 1258 11:01:47 -374.703486 0.011597 BFGS: 1259 11:01:47 -374.703492 0.000515 BFGS: 1260 11:01:47 -374.703492 0.000482 BFGS: 1261 11:01:47 -374.703492 0.000232 BFGS: 1262 11:01:47 -374.703492 0.000089 BFGS: 1263 11:01:47 -374.703492 0.000019 BFGS: 1264 11:01:47 -374.703492 0.000004 BFGS: 1265 11:01:47 -374.703492 0.000001 BFGS: 1266 11:01:47 -374.703492 0.000000 BFGS: 1267 11:01:47 -374.703492 0.000000 BFGS: 1268 11:01:48 -374.703492 0.000000 BFGS: 1269 11:01:48 -374.703492 0.000000 BFGS: 1270 11:01:48 -374.703492 0.000000 BFGS: 1271 11:01:48 -374.703492 0.000000 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