element(s): ['Mg', 'O'] AFLOW prototype label: AB_oI32_72_2j_2j Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.5315', '0.42777415', '0.28962598', '0.57083721', '0.16537691', '0.18984938', '0.83617209', '0.69000004', '0.33585844', '0.070816748', '0.66979686'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'O', 'O'] representative atom coordinates = [[0.57083721 0.16537691 0. ] [0.18984938 0.83617209 0. ] [0.69000004 0.33585844 0. ] [0.07081675 0.66979686 0. ]] spacegroup = 72 cell = [[14.5315, 0, 0], [0, 6.2162, 0], [0, 0, 4.2087]] ========================================= Step Time Energy fmax BFGS: 0 15:43:28 -67.736519 1.689117 BFGS: 1 15:43:28 -67.915273 1.668059 BFGS: 2 15:43:29 -68.042514 1.621507 BFGS: 3 15:43:29 -68.121014 1.572184 BFGS: 4 15:43:29 -68.196583 1.520545 BFGS: 5 15:43:29 -68.273375 1.466759 BFGS: 6 15:43:30 -68.351115 1.410875 BFGS: 7 15:43:30 -68.429137 1.354248 BFGS: 8 15:43:30 -68.506843 1.294191 BFGS: 9 15:43:30 -68.583754 1.233743 BFGS: 10 15:43:31 -68.659303 1.169491 BFGS: 11 15:43:31 -68.733228 1.103585 BFGS: 12 15:43:31 -68.805052 1.035159 BFGS: 13 15:43:32 -68.874584 0.964678 BFGS: 14 15:43:32 -68.941597 0.892227 BFGS: 15 15:43:32 -69.005936 0.817795 BFGS: 16 15:43:32 -69.067522 0.741517 BFGS: 17 15:43:32 -69.126359 0.663520 BFGS: 18 15:43:32 -69.182532 0.584054 BFGS: 19 15:43:33 -69.236216 0.503178 BFGS: 20 15:43:33 -69.287680 0.421244 BFGS: 21 15:43:33 -69.337383 0.408640 BFGS: 22 15:43:34 -69.385615 0.400542 BFGS: 23 15:43:34 -69.433160 0.393578 BFGS: 24 15:43:35 -69.480546 0.388904 BFGS: 25 15:43:35 -69.528299 0.385836 BFGS: 26 15:43:35 -69.576882 0.385148 BFGS: 27 15:43:36 -69.626612 0.386706 BFGS: 28 15:43:36 -69.677216 0.390369 BFGS: 29 15:43:37 -69.727171 0.393806 BFGS: 30 15:43:37 -69.776753 0.397581 BFGS: 31 15:43:37 -69.826296 0.456631 BFGS: 32 15:43:38 -69.875693 0.531854 BFGS: 33 15:43:38 -69.925071 0.606411 BFGS: 34 15:43:38 -69.974574 0.679538 BFGS: 35 15:43:38 -70.024425 0.752231 BFGS: 36 15:43:38 -70.074454 0.824448 BFGS: 37 15:43:39 -70.124724 0.895850 BFGS: 38 15:43:39 -70.175289 0.966409 BFGS: 39 15:43:39 -70.226700 1.029996 BFGS: 40 15:43:40 -70.278862 1.098574 BFGS: 41 15:43:40 -70.331366 1.166331 BFGS: 42 15:43:41 -70.384282 1.233242 BFGS: 43 15:43:41 -70.437643 1.299190 BFGS: 44 15:43:41 -70.491478 1.364306 BFGS: 45 15:43:42 -70.545807 1.434972 BFGS: 46 15:43:42 -70.600638 1.510190 BFGS: 47 15:43:42 -70.655988 1.584990 BFGS: 48 15:43:42 -70.711886 1.659280 BFGS: 49 15:43:43 -70.768407 1.732610 BFGS: 50 15:43:43 -70.825732 1.806064 BFGS: 51 15:43:43 -70.883678 1.878675 BFGS: 52 15:43:43 -70.942265 1.950401 BFGS: 53 15:43:43 -71.001562 2.021252 BFGS: 54 15:43:43 -71.061624 2.091176 BFGS: 55 15:43:43 -71.122522 2.160198 BFGS: 56 15:43:43 -71.184352 2.228671 BFGS: 57 15:43:43 -71.247268 2.296015 BFGS: 58 15:43:43 -71.311316 2.362352 BFGS: 59 15:43:44 -71.376659 2.427811 BFGS: 60 15:43:44 -71.443486 2.492478 BFGS: 61 15:43:44 -71.511980 2.556293 BFGS: 62 15:43:44 -71.582409 2.619329 BFGS: 63 15:43:45 -71.655050 2.681821 BFGS: 64 15:43:45 -71.730173 2.743515 BFGS: 65 15:43:45 -71.808173 2.804596 BFGS: 66 15:43:46 -71.889517 2.865157 BFGS: 67 15:43:46 -71.974745 2.925288 BFGS: 68 15:43:46 -72.064552 2.985119 BFGS: 69 15:43:46 -72.159844 3.044808 BFGS: 70 15:43:46 -72.261850 3.104560 BFGS: 71 15:43:46 -72.372243 3.164625 BFGS: 72 15:43:46 -72.493501 3.225344 BFGS: 73 15:43:46 -72.629393 3.287160 BFGS: 74 15:43:46 -72.786092 3.350647 BFGS: 75 15:43:46 -72.974853 3.416679 BFGS: 76 15:43:46 -73.210478 3.486483 BFGS: 77 15:43:47 -73.517236 3.559720 BFGS: 78 15:43:47 -73.928213 3.635914 BFGS: 79 15:43:47 -74.479767 3.712263 BFGS: 80 15:43:47 -75.198431 3.787431 BFGS: 81 15:43:47 -76.085694 3.859937 BFGS: 82 15:43:47 -77.109984 3.933691 BFGS: 83 15:43:47 -78.214899 4.016395 BFGS: 84 15:43:48 -79.339969 4.116795 BFGS: 85 15:43:48 -80.440242 4.241757 BFGS: 86 15:43:48 -81.494908 4.395504 BFGS: 87 15:43:48 -82.505556 4.581097 BFGS: 88 15:43:49 -83.488873 4.800699 BFGS: 89 15:43:49 -84.466215 5.057410 BFGS: 90 15:43:49 -85.459104 5.356506 BFGS: 91 15:43:50 -86.482785 5.702649 BFGS: 92 15:43:50 -87.548904 6.099759 BFGS: 93 15:43:50 -88.666145 6.549887 BFGS: 94 15:43:51 -89.841748 7.051832 BFGS: 95 15:43:51 -91.075645 7.600817 BFGS: 96 15:43:51 -92.370438 8.185781 BFGS: 97 15:43:51 -93.723468 8.787702 BFGS: 98 15:43:51 -95.128675 9.377543 BFGS: 99 15:43:51 -96.573989 9.914246 BFGS: 100 15:43:52 -98.040217 10.344147 BFGS: 101 15:43:52 -99.499608 10.604271 BFGS: 102 15:43:52 -100.914057 10.634769 BFGS: 103 15:43:52 -102.211582 10.428388 BFGS: 104 15:43:52 -103.430712 10.012682 BFGS: 105 15:43:53 -104.618336 9.401774 BFGS: 106 15:43:53 -105.799707 8.599995 BFGS: 107 15:43:53 -106.974114 7.637691 BFGS: 108 15:43:53 -108.140790 6.567341 BFGS: 109 15:43:54 -109.295562 5.458555 BFGS: 110 15:43:54 -110.427316 4.871557 BFGS: 111 15:43:54 -111.523841 5.145050 BFGS: 112 15:43:54 -112.572103 5.419449 BFGS: 113 15:43:54 -113.562372 5.688619 BFGS: 114 15:43:55 -114.485467 5.947153 BFGS: 115 15:43:55 -115.339803 6.192969 BFGS: 116 15:43:55 -116.127902 6.426258 BFGS: 117 15:43:55 -116.855467 6.648150 BFGS: 118 15:43:56 -117.529900 6.860083 BFGS: 119 15:43:56 -118.158211 7.063088 BFGS: 120 15:43:56 -118.748023 7.258213 BFGS: 121 15:43:56 -119.304519 7.445638 BFGS: 122 15:43:56 -119.832459 7.624909 BFGS: 123 15:43:57 -120.334507 7.796006 BFGS: 124 15:43:57 -120.814252 7.958739 BFGS: 125 15:43:57 -121.271889 8.122264 BFGS: 126 15:43:57 -121.709496 8.266473 BFGS: 127 15:43:57 -122.127523 8.403749 BFGS: 128 15:43:57 -122.534850 8.532287 BFGS: 129 15:43:57 -122.915955 8.651429 BFGS: 130 15:43:58 -123.296388 8.765331 BFGS: 131 15:43:58 -123.646500 8.869026 BFGS: 132 15:43:58 -123.992716 8.967484 BFGS: 133 15:43:59 -124.319063 9.058013 BFGS: 134 15:43:59 -124.634191 9.142929 BFGS: 135 15:43:59 -124.932713 9.219254 BFGS: 136 15:43:59 -125.219457 9.289680 BFGS: 137 15:43:59 -125.492392 9.355656 BFGS: 138 15:44:00 -125.753857 9.414406 BFGS: 139 15:44:00 -126.003822 9.468146 BFGS: 140 15:44:00 -126.243964 9.518047 BFGS: 141 15:44:00 -126.473890 9.563334 BFGS: 142 15:44:00 -126.696181 9.605733 BFGS: 143 15:44:01 -126.911048 9.645521 BFGS: 144 15:44:01 -127.120470 9.683547 BFGS: 145 15:44:01 -127.324866 9.720128 BFGS: 146 15:44:01 -127.526713 9.756120 BFGS: 147 15:44:01 -127.724987 9.791251 BFGS: 148 15:44:01 -127.923988 9.827441 BFGS: 149 15:44:01 -128.121131 9.863301 BFGS: 150 15:44:02 -128.321754 9.901045 BFGS: 151 15:44:02 -128.521337 9.948845 BFGS: 152 15:44:02 -128.723520 9.987258 BFGS: 153 15:44:02 -128.926559 10.026847 BFGS: 154 15:44:02 -129.136777 10.069792 BFGS: 155 15:44:02 -129.346394 10.112047 BFGS: 156 15:44:02 -129.563248 10.158015 BFGS: 157 15:44:02 -129.780856 10.205073 BFGS: 158 15:44:02 -130.002754 10.251594 BFGS: 159 15:44:03 -130.226344 10.298507 BFGS: 160 15:44:03 -130.452989 10.347055 BFGS: 161 15:44:03 -130.680005 10.395504 BFGS: 162 15:44:03 -130.907704 10.444523 BFGS: 163 15:44:03 -131.135959 10.493151 BFGS: 164 15:44:03 -131.364941 10.552117 BFGS: 165 15:44:03 -131.596062 10.611055 BFGS: 166 15:44:03 -131.829775 10.660594 BFGS: 167 15:44:03 -132.065625 10.712356 BFGS: 168 15:44:03 -132.304861 10.764967 BFGS: 169 15:44:03 -132.548211 10.816667 BFGS: 170 15:44:04 -132.796403 10.869606 BFGS: 171 15:44:04 -133.049981 10.923798 BFGS: 172 15:44:04 -133.309684 10.979090 BFGS: 173 15:44:04 -133.575831 11.035333 BFGS: 174 15:44:04 -133.848944 11.092916 BFGS: 175 15:44:04 -134.129221 11.151561 BFGS: 176 15:44:04 -134.417048 11.211188 BFGS: 177 15:44:04 -134.712487 11.271367 BFGS: 178 15:44:04 -135.015841 11.334403 BFGS: 179 15:44:04 -135.327151 11.396006 BFGS: 180 15:44:04 -135.646528 11.458612 BFGS: 181 15:44:04 -135.974177 11.520860 BFGS: 182 15:44:05 -136.310123 11.584713 BFGS: 183 15:44:05 -136.654721 11.647140 BFGS: 184 15:44:05 -137.007586 11.721984 BFGS: 185 15:44:05 -137.371701 11.780757 BFGS: 186 15:44:05 -137.736327 11.839378 BFGS: 187 15:44:05 -138.108944 11.898706 BFGS: 188 15:44:05 -138.491617 11.959924 BFGS: 189 15:44:06 -138.884471 12.021282 BFGS: 190 15:44:06 -139.286916 12.082753 BFGS: 191 15:44:06 -139.698732 12.143533 BFGS: 192 15:44:06 -140.117824 12.204101 BFGS: 193 15:44:06 -140.547066 12.262909 BFGS: 194 15:44:06 -140.985245 12.320592 BFGS: 195 15:44:07 -141.433204 12.377368 BFGS: 196 15:44:07 -141.890326 12.432930 BFGS: 197 15:44:07 -142.357025 12.486818 BFGS: 198 15:44:07 -142.833405 12.539167 BFGS: 199 15:44:07 -143.319471 12.589396 BFGS: 200 15:44:07 -143.815174 12.637648 BFGS: 201 15:44:07 -144.320709 12.683483 BFGS: 202 15:44:07 -144.836118 12.726842 BFGS: 203 15:44:07 -145.361567 12.767274 BFGS: 204 15:44:08 -145.897169 12.804303 BFGS: 205 15:44:08 -146.442880 12.839082 BFGS: 206 15:44:08 -146.999360 12.869562 BFGS: 207 15:44:08 -147.566686 12.896083 BFGS: 208 15:44:08 -148.144275 12.918367 BFGS: 209 15:44:08 -148.732758 12.935633 BFGS: 210 15:44:08 -149.331532 12.948212 BFGS: 211 15:44:08 -149.941178 12.954816 BFGS: 212 15:44:08 -150.565120 12.954230 BFGS: 213 15:44:08 -151.197879 12.948405 BFGS: 214 15:44:08 -151.842938 12.933843 BFGS: 215 15:44:08 -152.497613 12.915019 BFGS: 216 15:44:09 -153.164694 12.883626 BFGS: 217 15:44:09 -153.841737 12.843680 BFGS: 218 15:44:09 -154.529318 12.794714 BFGS: 219 15:44:09 -155.217650 12.731623 BFGS: 220 15:44:09 -155.905393 12.663930 BFGS: 221 15:44:09 -156.590921 12.580230 BFGS: 222 15:44:09 -157.275138 12.484646 BFGS: 223 15:44:09 -157.957902 12.376644 BFGS: 224 15:44:09 -158.639348 12.255811 BFGS: 225 15:44:09 -159.319427 12.121574 BFGS: 226 15:44:09 -159.998088 11.978325 BFGS: 227 15:44:09 -160.674764 11.818142 BFGS: 228 15:44:10 -161.349356 11.639832 BFGS: 229 15:44:10 -162.022253 11.445970 BFGS: 230 15:44:10 -162.692626 11.235370 BFGS: 231 15:44:10 -163.360797 11.007924 BFGS: 232 15:44:10 -164.025469 10.763537 BFGS: 233 15:44:10 -164.687250 10.499911 BFGS: 234 15:44:10 -165.344553 10.216493 BFGS: 235 15:44:10 -165.999412 9.915504 BFGS: 236 15:44:10 -166.647475 9.591909 BFGS: 237 15:44:10 -167.294935 9.253868 BFGS: 238 15:44:10 -167.931690 8.885495 BFGS: 239 15:44:11 -168.572585 8.511718 BFGS: 240 15:44:11 -169.197154 8.104017 BFGS: 241 15:44:11 -169.835673 7.705546 BFGS: 242 15:44:11 -170.444465 7.252796 BFGS: 243 15:44:11 -171.079036 6.832777 BFGS: 244 15:44:11 -171.689295 6.364148 BFGS: 245 15:44:11 -172.318972 5.919719 BFGS: 246 15:44:11 -172.944432 5.458705 BFGS: 247 15:44:11 -173.585049 5.015884 BFGS: 248 15:44:11 -174.234802 4.582560 BFGS: 249 15:44:11 -174.897195 4.584329 BFGS: 250 15:44:11 -175.571809 4.853009 BFGS: 251 15:44:12 -176.341616 4.932080 BFGS: 252 15:44:12 -177.234034 4.981866 BFGS: 253 15:44:12 -178.232761 4.996142 BFGS: 254 15:44:12 -179.315547 4.995863 BFGS: 255 15:44:12 -180.393492 4.948656 BFGS: 256 15:44:12 -181.443018 4.963094 BFGS: 257 15:44:12 -182.427994 5.006489 BFGS: 258 15:44:12 -183.324813 5.111065 BFGS: 259 15:44:12 -184.115029 5.264394 BFGS: 260 15:44:12 -184.804869 5.459041 BFGS: 261 15:44:12 -185.403868 5.647827 BFGS: 262 15:44:13 -185.932524 5.813409 BFGS: 263 15:44:13 -186.405796 5.924795 BFGS: 264 15:44:13 -186.839900 5.985201 BFGS: 265 15:44:13 -187.243272 5.986766 BFGS: 266 15:44:13 -187.625413 5.946783 BFGS: 267 15:44:13 -187.988409 5.855724 BFGS: 268 15:44:13 -188.338748 5.746328 BFGS: 269 15:44:13 -188.673623 5.590852 BFGS: 270 15:44:13 -189.000820 5.446151 BFGS: 271 15:44:13 -189.311162 5.237216 BFGS: 272 15:44:13 -189.619220 5.079377 BFGS: 273 15:44:14 -189.906826 4.862281 BFGS: 274 15:44:14 -190.191494 4.691219 BFGS: 275 15:44:14 -190.461498 4.459912 BFGS: 276 15:44:14 -190.723956 4.259523 BFGS: 277 15:44:14 -190.974185 4.014843 BFGS: 278 15:44:14 -191.213632 3.779247 BFGS: 279 15:44:14 -191.439946 3.520429 BFGS: 280 15:44:14 -191.653565 3.264280 BFGS: 281 15:44:14 -191.852847 2.990954 BFGS: 282 15:44:14 -192.037949 2.715268 BFGS: 283 15:44:15 -192.207392 2.427590 BFGS: 284 15:44:15 -192.361480 2.136740 BFGS: 285 15:44:15 -192.498955 1.840894 BFGS: 286 15:44:15 -192.620679 1.542637 BFGS: 287 15:44:15 -192.725433 1.244132 BFGS: 288 15:44:15 -192.815381 0.943592 BFGS: 289 15:44:15 -192.890037 0.668016 BFGS: 290 15:44:15 -192.953672 0.387155 BFGS: 291 15:44:15 -193.006750 0.430123 BFGS: 292 15:44:15 -193.056334 0.464230 BFGS: 293 15:44:15 -193.103925 0.502358 BFGS: 294 15:44:16 -193.154908 0.531699 BFGS: 295 15:44:16 -193.208120 0.599400 BFGS: 296 15:44:16 -193.269007 0.862562 BFGS: 297 15:44:16 -193.342576 1.122511 BFGS: 298 15:44:16 -193.434529 1.409296 BFGS: 299 15:44:16 -193.549771 1.661208 BFGS: 300 15:44:16 -193.693184 1.919935 BFGS: 301 15:44:16 -193.868631 2.143074 BFGS: 302 15:44:16 -194.078753 2.387053 BFGS: 303 15:44:16 -194.325524 2.589179 BFGS: 304 15:44:17 -194.611255 2.846969 BFGS: 305 15:44:17 -194.939556 3.029280 BFGS: 306 15:44:17 -195.311704 3.346980 BFGS: 307 15:44:17 -195.733800 3.453378 BFGS: 308 15:44:17 -196.218605 4.029902 BFGS: 309 15:44:17 -196.780438 3.512309 BFGS: 310 15:44:17 -197.386992 3.772861 BFGS: 311 15:44:17 -198.200226 4.431743 BFGS: 312 15:44:17 -199.131147 4.606312 BFGS: 313 15:44:17 -199.829649 6.248475 BFGS: 314 15:44:17 -201.198456 5.981899 BFGS: 315 15:44:18 -202.818059 6.199800 BFGS: 316 15:44:18 -204.862095 6.529910 BFGS: 317 15:44:18 -206.945125 7.065421 BFGS: 318 15:44:18 -209.108698 7.703998 BFGS: 319 15:44:18 -211.408386 8.392514 BFGS: 320 15:44:18 -213.908626 9.271954 BFGS: 321 15:44:18 -216.653617 10.322101 BFGS: 322 15:44:18 -219.713100 11.507397 BFGS: 323 15:44:18 -223.139580 12.840124 BFGS: 324 15:44:19 -226.988752 14.278286 BFGS: 325 15:44:19 -231.298444 15.740853 BFGS: 326 15:44:19 -236.060561 17.050273 BFGS: 327 15:44:19 -241.177871 17.899176 BFGS: 328 15:44:19 -246.388663 17.816435 BFGS: 329 15:44:19 -251.270472 16.257270 BFGS: 330 15:44:19 -255.732563 13.437016 BFGS: 331 15:44:19 -259.502017 12.238936 BFGS: 332 15:44:19 -262.898146 17.418475 BFGS: 333 15:44:19 -265.137929 19.142466 BFGS: 334 15:44:20 -267.394311 19.324971 BFGS: 335 15:44:20 -269.057698 18.653972 BFGS: 336 15:44:20 -270.485137 18.140557 BFGS: 337 15:44:20 -271.772915 17.837533 BFGS: 338 15:44:20 -272.993123 17.653521 BFGS: 339 15:44:20 -274.180465 17.586726 BFGS: 340 15:44:20 -275.363171 17.556836 BFGS: 341 15:44:20 -276.580621 17.515272 BFGS: 342 15:44:20 -277.854930 17.414535 BFGS: 343 15:44:21 -279.196793 17.307689 BFGS: 344 15:44:21 -280.623334 17.147120 BFGS: 345 15:44:21 -282.152222 16.987117 BFGS: 346 15:44:21 -283.797061 16.762966 BFGS: 347 15:44:21 -285.575185 16.552843 BFGS: 348 15:44:21 -287.511055 16.227356 BFGS: 349 15:44:21 -289.619841 15.913009 BFGS: 350 15:44:21 -291.915545 15.383318 BFGS: 351 15:44:21 -294.397363 14.907559 BFGS: 352 15:44:21 -297.041904 14.079853 BFGS: 353 15:44:22 -299.825092 13.622738 BFGS: 354 15:44:22 -302.614223 12.946209 BFGS: 355 15:44:22 -305.347232 12.974477 BFGS: 356 15:44:22 -307.761581 12.846783 BFGS: 357 15:44:22 -309.695230 14.091948 BFGS: 358 15:44:22 -311.094342 14.860099 BFGS: 359 15:44:22 -312.263022 15.413858 BFGS: 360 15:44:22 -313.276943 15.083419 BFGS: 361 15:44:22 -314.186474 14.795558 BFGS: 362 15:44:22 -315.042167 14.128978 BFGS: 363 15:44:23 -315.845478 13.510629 BFGS: 364 15:44:23 -316.610482 12.784804 BFGS: 365 15:44:23 -317.334598 12.088016 BFGS: 366 15:44:23 -318.022619 11.382591 BFGS: 367 15:44:23 -318.673921 10.705887 BFGS: 368 15:44:23 -319.291578 10.050798 BFGS: 369 15:44:23 -319.876609 9.428850 BFGS: 370 15:44:23 -320.431794 8.837294 BFGS: 371 15:44:23 -320.959002 8.278657 BFGS: 372 15:44:23 -321.460816 7.750850 BFGS: 373 15:44:24 -321.939270 7.254164 BFGS: 374 15:44:24 -322.396677 6.881912 BFGS: 375 15:44:24 -322.835077 6.655478 BFGS: 376 15:44:24 -323.256544 6.435479 BFGS: 377 15:44:24 -323.663004 6.221748 BFGS: 378 15:44:24 -324.056370 6.014096 BFGS: 379 15:44:24 -324.438487 5.812757 BFGS: 380 15:44:24 -324.811183 5.617280 BFGS: 381 15:44:24 -325.176288 5.427681 BFGS: 382 15:44:24 -325.535587 5.244647 BFGS: 383 15:44:24 -325.890867 5.066958 BFGS: 384 15:44:25 -326.243883 4.895318 BFGS: 385 15:44:25 -326.596328 4.729111 BFGS: 386 15:44:25 -326.949798 4.569468 BFGS: 387 15:44:25 -327.305666 4.414412 BFGS: 388 15:44:25 -327.665030 4.264774 BFGS: 389 15:44:25 -328.028687 4.197342 BFGS: 390 15:44:25 -328.397014 4.223628 BFGS: 391 15:44:25 -328.769881 4.260308 BFGS: 392 15:44:25 -329.146613 4.305651 BFGS: 393 15:44:25 -329.525962 4.358134 BFGS: 394 15:44:25 -329.906221 4.416777 BFGS: 395 15:44:26 -330.286878 4.480116 BFGS: 396 15:44:26 -330.667792 4.545944 BFGS: 397 15:44:26 -331.048808 4.613283 BFGS: 398 15:44:26 -331.429764 4.681405 BFGS: 399 15:44:26 -331.810488 4.749604 BFGS: 400 15:44:26 -332.190800 4.817242 BFGS: 401 15:44:26 -332.570510 4.883725 BFGS: 402 15:44:26 -332.949405 4.948826 BFGS: 403 15:44:26 -333.327275 5.010560 BFGS: 404 15:44:26 -333.703845 5.070604 BFGS: 405 15:44:26 -334.078891 5.127085 BFGS: 406 15:44:27 -334.452163 5.180153 BFGS: 407 15:44:27 -334.823420 5.229391 BFGS: 408 15:44:27 -335.192400 5.274479 BFGS: 409 15:44:27 -335.558856 5.315311 BFGS: 410 15:44:27 -335.922587 5.353929 BFGS: 411 15:44:27 -336.283555 5.379750 BFGS: 412 15:44:27 -336.641363 5.416629 BFGS: 413 15:44:27 -336.995891 5.434967 BFGS: 414 15:44:27 -337.346724 5.456184 BFGS: 415 15:44:27 -337.693749 5.471007 BFGS: 416 15:44:27 -338.036791 5.482605 BFGS: 417 15:44:28 -338.375731 5.489885 BFGS: 418 15:44:28 -338.710430 5.493939 BFGS: 419 15:44:28 -339.040854 5.494444 BFGS: 420 15:44:28 -339.366911 5.492791 BFGS: 421 15:44:28 -339.688570 5.488094 BFGS: 422 15:44:28 -340.005817 5.481370 BFGS: 423 15:44:28 -340.318686 5.472710 BFGS: 424 15:44:28 -340.627236 5.462771 BFGS: 425 15:44:28 -340.931651 5.451874 BFGS: 426 15:44:28 -341.231965 5.440704 BFGS: 427 15:44:28 -341.528367 5.429930 BFGS: 428 15:44:29 -341.821046 5.418916 BFGS: 429 15:44:29 -342.110301 5.408125 BFGS: 430 15:44:29 -342.396294 5.399605 BFGS: 431 15:44:29 -342.679346 5.391887 BFGS: 432 15:44:29 -342.959762 5.385772 BFGS: 433 15:44:29 -343.237879 5.381349 BFGS: 434 15:44:29 -343.514056 5.378987 BFGS: 435 15:44:29 -343.788657 5.378646 BFGS: 436 15:44:29 -344.062054 5.380434 BFGS: 437 15:44:29 -344.334618 5.384243 BFGS: 438 15:44:29 -344.606738 5.389823 BFGS: 439 15:44:30 -344.878747 5.397397 BFGS: 440 15:44:30 -345.150930 5.406267 BFGS: 441 15:44:30 -345.423439 5.414769 BFGS: 442 15:44:30 -345.696459 5.422652 BFGS: 443 15:44:30 -345.970028 5.429941 BFGS: 444 15:44:30 -346.244130 5.433513 BFGS: 445 15:44:30 -346.518664 5.433387 BFGS: 446 15:44:30 -346.793557 5.427739 BFGS: 447 15:44:30 -347.068413 5.415494 BFGS: 448 15:44:30 -347.342889 5.393296 BFGS: 449 15:44:30 -347.616474 5.359770 BFGS: 450 15:44:31 -347.888658 5.312520 BFGS: 451 15:44:31 -348.158664 5.250844 BFGS: 452 15:44:31 -348.425569 5.170268 BFGS: 453 15:44:31 -348.688321 5.067478 BFGS: 454 15:44:31 -348.945728 4.940750 BFGS: 455 15:44:31 -349.196456 4.787076 BFGS: 456 15:44:31 -349.439053 4.599898 BFGS: 457 15:44:31 -349.671937 4.391485 BFGS: 458 15:44:31 -349.893383 4.139407 BFGS: 459 15:44:31 -350.101476 3.859039 BFGS: 460 15:44:31 -350.294031 3.528076 BFGS: 461 15:44:31 -350.468759 3.159059 BFGS: 462 15:44:32 -350.623344 2.741732 BFGS: 463 15:44:32 -350.755230 2.372195 BFGS: 464 15:44:32 -350.861700 2.030633 BFGS: 465 15:44:32 -350.939722 1.636748 BFGS: 466 15:44:32 -350.985735 1.171526 BFGS: 467 15:44:32 -350.996925 0.802433 BFGS: 468 15:44:32 -350.998609 0.733814 BFGS: 469 15:44:32 -351.000914 0.611699 BFGS: 470 15:44:32 -351.001749 0.570732 BFGS: 471 15:44:32 -351.002899 0.506989 BFGS: 472 15:44:32 -351.003528 0.480191 BFGS: 473 15:44:32 -351.004165 0.441342 BFGS: 474 15:44:33 -351.004519 0.422064 BFGS: 475 15:44:33 -351.005021 0.378312 BFGS: 476 15:44:33 -351.005628 0.332788 BFGS: 477 15:44:33 -351.006442 0.278480 BFGS: 478 15:44:33 -351.007105 0.290492 BFGS: 479 15:44:33 -351.007528 0.290007 BFGS: 480 15:44:33 -351.007823 0.292238 BFGS: 481 15:44:33 -351.008286 0.410395 BFGS: 482 15:44:33 -351.009278 0.587513 BFGS: 483 15:44:33 -351.011864 0.897718 BFGS: 484 15:44:33 -351.018185 1.370177 BFGS: 485 15:44:33 -351.027388 1.733980 BFGS: 486 15:44:33 -351.037569 1.931581 BFGS: 487 15:44:34 -351.048549 2.021738 BFGS: 488 15:44:34 -351.060006 2.032056 BFGS: 489 15:44:34 -351.071606 1.978433 BFGS: 490 15:44:34 -351.083018 1.870848 BFGS: 491 15:44:34 -351.093908 1.716251 BFGS: 492 15:44:34 -351.103953 1.519800 BFGS: 493 15:44:34 -351.112820 1.292305 BFGS: 494 15:44:34 -351.120198 1.030221 BFGS: 495 15:44:34 -351.125857 0.724879 BFGS: 496 15:44:34 -351.129392 0.367879 BFGS: 497 15:44:34 -351.130410 0.311602 BFGS: 498 15:44:35 -351.130603 0.311265 BFGS: 499 15:44:35 -351.132555 0.309074 BFGS: 500 15:44:35 -351.134532 0.531058 BFGS: 501 15:44:35 -351.140808 1.063904 BFGS: 502 15:44:35 -351.152022 1.657863 BFGS: 503 15:44:35 -351.163578 2.015721 BFGS: 504 15:44:35 -351.175792 2.265630 BFGS: 505 15:44:35 -351.188492 2.460833 BFGS: 506 15:44:35 -351.201550 2.624691 BFGS: 507 15:44:35 -351.214865 2.769847 BFGS: 508 15:44:35 -351.228393 2.902510 BFGS: 509 15:44:35 -351.242323 3.017876 BFGS: 510 15:44:36 -351.257521 3.085592 BFGS: 511 15:44:36 -351.273978 3.115736 BFGS: 512 15:44:36 -351.291358 3.121978 BFGS: 513 15:44:36 -351.309377 3.114355 BFGS: 514 15:44:36 -351.327853 3.098650 BFGS: 515 15:44:36 -351.346673 3.078267 BFGS: 516 15:44:36 -351.365782 3.056221 BFGS: 517 15:44:36 -351.385307 3.027749 BFGS: 518 15:44:36 -351.404996 2.999985 BFGS: 519 15:44:36 -351.424918 2.972863 BFGS: 520 15:44:36 -351.445159 2.940721 BFGS: 521 15:44:37 -351.465753 2.907340 BFGS: 522 15:44:37 -351.486453 2.877369 BFGS: 523 15:44:37 -351.507273 2.849480 BFGS: 524 15:44:37 -351.528234 2.823204 BFGS: 525 15:44:37 -351.549347 2.798097 BFGS: 526 15:44:37 -351.570622 2.773914 BFGS: 527 15:44:37 -351.592078 2.751361 BFGS: 528 15:44:37 -351.613849 2.725070 BFGS: 529 15:44:37 -351.635759 2.700738 BFGS: 530 15:44:37 -351.657928 2.676356 BFGS: 531 15:44:37 -351.680387 2.650007 BFGS: 532 15:44:38 -351.702984 2.626304 BFGS: 533 15:44:38 -351.725853 2.601444 BFGS: 534 15:44:38 -351.748853 2.578574 BFGS: 535 15:44:38 -351.772007 2.557032 BFGS: 536 15:44:38 -351.795298 2.537053 BFGS: 537 15:44:38 -351.818733 2.518287 BFGS: 538 15:44:38 -351.842315 2.500507 BFGS: 539 15:44:38 -351.866045 2.483576 BFGS: 540 15:44:38 -351.889925 2.467407 BFGS: 541 15:44:38 -351.913955 2.451718 BFGS: 542 15:44:38 -351.938127 2.436788 BFGS: 543 15:44:38 -351.962437 2.422615 BFGS: 544 15:44:39 -351.986882 2.409125 BFGS: 545 15:44:39 -352.011463 2.396314 BFGS: 546 15:44:39 -352.036234 2.383218 BFGS: 547 15:44:39 -352.061113 2.370821 BFGS: 548 15:44:39 -352.086133 2.359516 BFGS: 549 15:44:39 -352.111346 2.346729 BFGS: 550 15:44:39 -352.136636 2.335968 BFGS: 551 15:44:39 -352.162058 2.327192 BFGS: 552 15:44:39 -352.187655 2.315951 BFGS: 553 15:44:39 -352.213314 2.306333 BFGS: 554 15:44:39 -352.239020 2.298283 BFGS: 555 15:44:40 -352.264771 2.291632 BFGS: 556 15:44:40 -352.290563 2.286190 BFGS: 557 15:44:40 -352.316387 2.281859 BFGS: 558 15:44:40 -352.342272 2.278251 BFGS: 559 15:44:40 -352.368210 2.274187 BFGS: 560 15:44:40 -352.394256 2.270849 BFGS: 561 15:44:40 -352.420316 2.267624 BFGS: 562 15:44:40 -352.446467 2.264738 BFGS: 563 15:44:40 -352.472594 2.263129 BFGS: 564 15:44:40 -352.498699 2.261744 BFGS: 565 15:44:40 -352.524783 2.260274 BFGS: 566 15:44:41 -352.550841 2.258379 BFGS: 567 15:44:41 -352.576887 2.255841 BFGS: 568 15:44:41 -352.602871 2.253277 BFGS: 569 15:44:41 -352.628816 2.249854 BFGS: 570 15:44:41 -352.654706 2.245180 BFGS: 571 15:44:41 -352.680531 2.239232 BFGS: 572 15:44:41 -352.706267 2.232185 BFGS: 573 15:44:41 -352.731904 2.223739 BFGS: 574 15:44:41 -352.757426 2.213926 BFGS: 575 15:44:41 -352.782820 2.202725 BFGS: 576 15:44:41 -352.808070 2.190330 BFGS: 577 15:44:42 -352.833163 2.176631 BFGS: 578 15:44:42 -352.858136 2.163123 BFGS: 579 15:44:42 -352.882891 2.148474 BFGS: 580 15:44:42 -352.907501 2.131709 BFGS: 581 15:44:42 -352.931871 2.114702 BFGS: 582 15:44:42 -352.956022 2.095324 BFGS: 583 15:44:42 -352.979927 2.073937 BFGS: 584 15:44:42 -353.003605 2.049757 BFGS: 585 15:44:42 -353.026984 2.029162 BFGS: 586 15:44:42 -353.050100 2.005087 BFGS: 587 15:44:42 -353.072910 1.978785 BFGS: 588 15:44:43 -353.095392 1.950270 BFGS: 589 15:44:43 -353.117526 1.919753 BFGS: 590 15:44:43 -353.139306 1.887668 BFGS: 591 15:44:43 -353.160693 1.854821 BFGS: 592 15:44:43 -353.181715 1.819988 BFGS: 593 15:44:43 -353.202288 1.783519 BFGS: 594 15:44:43 -353.222431 1.745448 BFGS: 595 15:44:43 -353.242168 1.707977 BFGS: 596 15:44:43 -353.261411 1.667586 BFGS: 597 15:44:43 -353.280158 1.624872 BFGS: 598 15:44:44 -353.298417 1.582849 BFGS: 599 15:44:44 -353.316170 1.538704 BFGS: 600 15:44:44 -353.333433 1.492553 BFGS: 601 15:44:44 -353.350126 1.446964 BFGS: 602 15:44:44 -353.366267 1.399031 BFGS: 603 15:44:44 -353.381830 1.349002 BFGS: 604 15:44:44 -353.396793 1.297306 BFGS: 605 15:44:44 -353.411140 1.243819 BFGS: 606 15:44:44 -353.424854 1.188765 BFGS: 607 15:44:44 -353.437946 1.131914 BFGS: 608 15:44:44 -353.450375 1.075723 BFGS: 609 15:44:45 -353.462178 1.020505 BFGS: 610 15:44:45 -353.473325 0.962921 BFGS: 611 15:44:45 -353.483830 0.903935 BFGS: 612 15:44:45 -353.493645 0.846114 BFGS: 613 15:44:45 -353.502769 0.786022 BFGS: 614 15:44:45 -353.511183 0.724239 BFGS: 615 15:44:45 -353.518877 0.660996 BFGS: 616 15:44:45 -353.525841 0.596513 BFGS: 617 15:44:45 -353.532068 0.530939 BFGS: 618 15:44:45 -353.537555 0.464444 BFGS: 619 15:44:46 -353.542293 0.397242 BFGS: 620 15:44:46 -353.546283 0.329324 BFGS: 621 15:44:46 -353.549536 0.261751 BFGS: 622 15:44:46 -353.552061 0.194274 BFGS: 623 15:44:46 -353.553852 0.127686 BFGS: 624 15:44:46 -353.554909 0.059714 BFGS: 625 15:44:46 -353.555226 0.005787 BFGS: 626 15:44:46 -353.555230 0.007615 BFGS: 627 15:44:46 -353.555232 0.004907 BFGS: 628 15:44:46 -353.555233 0.002639 BFGS: 629 15:44:47 -353.555233 0.001108 BFGS: 630 15:44:47 -353.555233 0.000251 BFGS: 631 15:44:47 -353.555233 0.000119 BFGS: 632 15:44:47 -353.555233 0.000061 BFGS: 633 15:44:47 -353.555233 0.000021 BFGS: 634 15:44:47 -353.555233 0.000008 BFGS: 635 15:44:47 -353.555233 0.000002 BFGS: 636 15:44:47 -353.555233 0.000001 BFGS: 637 15:44:47 -353.555233 0.000000 BFGS: 638 15:44:47 -353.555233 0.000000 BFGS: 639 15:44:47 -353.555233 0.000000 Minimization converged after 639 steps. Maximum force component: 2.5544240737143533e-09 eV/Angstrom Maximum stress component: 1.4238825803145835e-10 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[5.75676247e-01 3.33586242e-01 3.43379974e-33] [4.24323753e-01 6.66413758e-01 0.00000000e+00] [9.24323753e-01 8.33586242e-01 0.00000000e+00] [7.56762467e-02 1.66413758e-01 0.00000000e+00] [7.56762467e-02 8.33586242e-01 5.00000000e-01] [9.24323753e-01 1.66413758e-01 5.00000000e-01] [4.24323753e-01 3.33586242e-01 5.00000000e-01] [5.75676247e-01 6.66413758e-01 5.00000000e-01] [1.90770616e-01 6.42419076e-01 0.00000000e+00] [8.09229384e-01 3.57580924e-01 0.00000000e+00] [3.09229384e-01 1.42419076e-01 8.24111937e-33] [6.90770616e-01 8.57580924e-01 0.00000000e+00] [6.90770616e-01 1.42419076e-01 5.00000000e-01] [3.09229384e-01 8.57580924e-01 5.00000000e-01] [8.09229384e-01 6.42419076e-01 5.00000000e-01] [1.90770616e-01 3.57580924e-01 5.00000000e-01] [9.25572405e-01 5.60632116e-01 0.00000000e+00] [7.44275950e-02 4.39367884e-01 0.00000000e+00] [5.74427595e-01 6.06321159e-02 0.00000000e+00] [4.25572405e-01 9.39367884e-01 3.43379974e-34] [4.25572405e-01 6.06321159e-02 5.00000000e-01] [5.74427595e-01 9.39367884e-01 5.00000000e-01] [7.44275950e-02 5.60632116e-01 5.00000000e-01] [9.25572405e-01 4.39367884e-01 5.00000000e-01] [2.21648547e-02 5.82927982e-01 0.00000000e+00] [9.77835145e-01 4.17072018e-01 1.37351989e-33] [4.77835145e-01 8.29279819e-02 0.00000000e+00] [5.22164855e-01 9.17072018e-01 1.92292785e-32] [5.22164855e-01 8.29279819e-02 5.00000000e-01] [4.77835145e-01 9.17072018e-01 5.00000000e-01] [9.77835145e-01 5.82927982e-01 5.00000000e-01] [2.21648547e-02 4.17072018e-01 5.00000000e-01]] cellpar = Cell([[13.618608066640574, 2.914809171409891e-35, -2.5451625021080704e-31], [2.3510849335641087e-36, 7.24702470912468, -1.786809937703991e-17], [-3.8316273651765825e-31, -6.204712396457865e-18, 2.243497107136981]]) forces = [[ 3.03514824e-10 1.59659567e-09 -3.93653000e-27] [-3.03514824e-10 -1.59659567e-09 3.93653000e-27] [-3.03514824e-10 1.59659567e-09 -3.93653000e-27] [ 3.03514824e-10 -1.59659567e-09 3.93653000e-27] [ 3.03514824e-10 1.59659567e-09 -3.93653000e-27] [-3.03514824e-10 -1.59659567e-09 3.93653000e-27] [-3.03514824e-10 1.59659567e-09 -3.93653000e-27] [ 3.03514824e-10 -1.59659567e-09 3.93653000e-27] [ 8.40232782e-10 -1.16879894e-09 2.88176409e-27] [-8.40232782e-10 1.16879894e-09 -2.88176409e-27] [-8.40232782e-10 -1.16879894e-09 2.88176409e-27] [ 8.40232782e-10 1.16879894e-09 -2.88176409e-27] [ 8.40232782e-10 -1.16879894e-09 2.88176409e-27] [-8.40232782e-10 1.16879894e-09 -2.88176409e-27] [-8.40232782e-10 -1.16879894e-09 2.88176409e-27] [ 8.40232782e-10 1.16879894e-09 -2.88176409e-27] [-2.19590456e-09 -1.06371515e-09 2.62267189e-27] [ 2.19590456e-09 1.06371515e-09 -2.62355680e-27] [ 2.19590456e-09 -1.06371515e-09 2.62267189e-27] [-2.19590456e-09 1.06371515e-09 -2.62267189e-27] [-2.19590456e-09 -1.06371515e-09 2.62267189e-27] [ 2.19590456e-09 1.06371515e-09 -2.62267189e-27] [ 2.19590456e-09 -1.06371515e-09 2.62267189e-27] [-2.19590456e-09 1.06371515e-09 -2.62222944e-27] [-1.62344367e-09 -2.55442407e-09 6.29812993e-27] [ 1.62344367e-09 2.55442407e-09 -6.29812993e-27] [ 1.62344367e-09 -2.55442407e-09 6.29812993e-27] [-1.62344367e-09 2.55442407e-09 -6.29812993e-27] [-1.62344367e-09 -2.55442407e-09 6.29812993e-27] [ 1.62344367e-09 2.55442407e-09 -6.29812993e-27] [ 1.62344367e-09 -2.55442407e-09 6.29812993e-27] [-1.62344367e-09 2.55442407e-09 -6.29812993e-27]] stress = [-1.42388258e-10 2.14195692e-11 4.67937394e-11 1.44850983e-26 -2.45351369e-41 -6.39437287e-32] energy per atom = -11.048601024510646 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0