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 12:01:34 -67.736519 1.689117 BFGS: 1 12:01:34 -67.915273 1.668059 BFGS: 2 12:01:34 -68.042514 1.621507 BFGS: 3 12:01:35 -68.121014 1.572184 BFGS: 4 12:01:35 -68.196583 1.520545 BFGS: 5 12:01:35 -68.273375 1.466759 BFGS: 6 12:01:35 -68.351115 1.410875 BFGS: 7 12:01:35 -68.429137 1.354248 BFGS: 8 12:01:35 -68.506843 1.294191 BFGS: 9 12:01:35 -68.583754 1.233743 BFGS: 10 12:01:36 -68.659303 1.169491 BFGS: 11 12:01:36 -68.733228 1.103585 BFGS: 12 12:01:36 -68.805052 1.035159 BFGS: 13 12:01:36 -68.874584 0.964678 BFGS: 14 12:01:36 -68.941597 0.892227 BFGS: 15 12:01:36 -69.005936 0.817795 BFGS: 16 12:01:36 -69.067522 0.741517 BFGS: 17 12:01:36 -69.126359 0.663520 BFGS: 18 12:01:36 -69.182532 0.584054 BFGS: 19 12:01:36 -69.236216 0.503178 BFGS: 20 12:01:36 -69.287680 0.421244 BFGS: 21 12:01:37 -69.337383 0.408640 BFGS: 22 12:01:37 -69.385615 0.400542 BFGS: 23 12:01:37 -69.433160 0.393578 BFGS: 24 12:01:37 -69.480546 0.388904 BFGS: 25 12:01:37 -69.528299 0.385836 BFGS: 26 12:01:37 -69.576882 0.385148 BFGS: 27 12:01:37 -69.626612 0.386706 BFGS: 28 12:01:37 -69.677216 0.390369 BFGS: 29 12:01:38 -69.727171 0.393806 BFGS: 30 12:01:38 -69.776753 0.397581 BFGS: 31 12:01:39 -69.826296 0.456631 BFGS: 32 12:01:39 -69.875693 0.531854 BFGS: 33 12:01:39 -69.925071 0.606411 BFGS: 34 12:01:39 -69.974574 0.679538 BFGS: 35 12:01:39 -70.024425 0.752231 BFGS: 36 12:01:39 -70.074454 0.824448 BFGS: 37 12:01:40 -70.124724 0.895850 BFGS: 38 12:01:40 -70.175289 0.966409 BFGS: 39 12:01:41 -70.226700 1.029996 BFGS: 40 12:01:41 -70.278862 1.098574 BFGS: 41 12:01:42 -70.331366 1.166331 BFGS: 42 12:01:42 -70.384282 1.233242 BFGS: 43 12:01:42 -70.437643 1.299190 BFGS: 44 12:01:43 -70.491478 1.364306 BFGS: 45 12:01:43 -70.545807 1.434972 BFGS: 46 12:01:43 -70.600638 1.510190 BFGS: 47 12:01:44 -70.655988 1.584990 BFGS: 48 12:01:44 -70.711886 1.659280 BFGS: 49 12:01:44 -70.768407 1.732610 BFGS: 50 12:01:45 -70.825732 1.806064 BFGS: 51 12:01:45 -70.883678 1.878675 BFGS: 52 12:01:45 -70.942265 1.950401 BFGS: 53 12:01:46 -71.001562 2.021252 BFGS: 54 12:01:46 -71.061624 2.091176 BFGS: 55 12:01:46 -71.122522 2.160198 BFGS: 56 12:01:47 -71.184352 2.228671 BFGS: 57 12:01:47 -71.247268 2.296015 BFGS: 58 12:01:47 -71.311316 2.362352 BFGS: 59 12:01:48 -71.376659 2.427811 BFGS: 60 12:01:48 -71.443486 2.492478 BFGS: 61 12:01:48 -71.511980 2.556293 BFGS: 62 12:01:48 -71.582409 2.619329 BFGS: 63 12:01:49 -71.655050 2.681821 BFGS: 64 12:01:49 -71.730173 2.743515 BFGS: 65 12:01:49 -71.808173 2.804596 BFGS: 66 12:01:50 -71.889517 2.865157 BFGS: 67 12:01:50 -71.974745 2.925288 BFGS: 68 12:01:50 -72.064552 2.985119 BFGS: 69 12:01:50 -72.159844 3.044808 BFGS: 70 12:01:50 -72.261850 3.104560 BFGS: 71 12:01:51 -72.372243 3.164625 BFGS: 72 12:01:51 -72.493501 3.225344 BFGS: 73 12:01:51 -72.629393 3.287160 BFGS: 74 12:01:51 -72.786092 3.350647 BFGS: 75 12:01:51 -72.974853 3.416679 BFGS: 76 12:01:52 -73.210478 3.486483 BFGS: 77 12:01:52 -73.517236 3.559720 BFGS: 78 12:01:52 -73.928213 3.635914 BFGS: 79 12:01:52 -74.479767 3.712263 BFGS: 80 12:01:53 -75.198431 3.787431 BFGS: 81 12:01:53 -76.085694 3.859937 BFGS: 82 12:01:53 -77.109984 3.933691 BFGS: 83 12:01:53 -78.214899 4.016395 BFGS: 84 12:01:53 -79.339969 4.116795 BFGS: 85 12:01:54 -80.440242 4.241757 BFGS: 86 12:01:54 -81.494908 4.395504 BFGS: 87 12:01:54 -82.505556 4.581097 BFGS: 88 12:01:54 -83.488873 4.800699 BFGS: 89 12:01:54 -84.466215 5.057410 BFGS: 90 12:01:54 -85.459104 5.356506 BFGS: 91 12:01:55 -86.482785 5.702649 BFGS: 92 12:01:55 -87.548904 6.099759 BFGS: 93 12:01:55 -88.666145 6.549887 BFGS: 94 12:01:55 -89.841748 7.051832 BFGS: 95 12:01:56 -91.075645 7.600817 BFGS: 96 12:01:56 -92.370438 8.185781 BFGS: 97 12:01:56 -93.723468 8.787702 BFGS: 98 12:01:56 -95.128675 9.377543 BFGS: 99 12:01:56 -96.573989 9.914246 BFGS: 100 12:01:57 -98.040217 10.344147 BFGS: 101 12:01:57 -99.499608 10.604271 BFGS: 102 12:01:57 -100.914057 10.634769 BFGS: 103 12:01:57 -102.211582 10.428388 BFGS: 104 12:01:58 -103.430712 10.012682 BFGS: 105 12:01:58 -104.618336 9.401774 BFGS: 106 12:01:58 -105.799707 8.599995 BFGS: 107 12:01:59 -106.974114 7.637691 BFGS: 108 12:01:59 -108.140790 6.567341 BFGS: 109 12:01:59 -109.295562 5.458555 BFGS: 110 12:02:00 -110.427316 4.871557 BFGS: 111 12:02:00 -111.523841 5.145050 BFGS: 112 12:02:00 -112.572103 5.419449 BFGS: 113 12:02:01 -113.562372 5.688619 BFGS: 114 12:02:01 -114.485467 5.947153 BFGS: 115 12:02:01 -115.339803 6.192969 BFGS: 116 12:02:01 -116.127902 6.426258 BFGS: 117 12:02:02 -116.855467 6.648150 BFGS: 118 12:02:02 -117.529900 6.860083 BFGS: 119 12:02:03 -118.158211 7.063088 BFGS: 120 12:02:03 -118.748023 7.258213 BFGS: 121 12:02:03 -119.304519 7.445638 BFGS: 122 12:02:03 -119.832459 7.624909 BFGS: 123 12:02:04 -120.334507 7.796006 BFGS: 124 12:02:04 -120.814252 7.958739 BFGS: 125 12:02:04 -121.271889 8.122264 BFGS: 126 12:02:05 -121.709496 8.266473 BFGS: 127 12:02:05 -122.127523 8.403749 BFGS: 128 12:02:06 -122.534850 8.532287 BFGS: 129 12:02:06 -122.915955 8.651429 BFGS: 130 12:02:06 -123.296388 8.765331 BFGS: 131 12:02:06 -123.646500 8.869026 BFGS: 132 12:02:07 -123.992716 8.967484 BFGS: 133 12:02:07 -124.319063 9.058013 BFGS: 134 12:02:07 -124.634191 9.142929 BFGS: 135 12:02:08 -124.932713 9.219254 BFGS: 136 12:02:08 -125.219457 9.289680 BFGS: 137 12:02:08 -125.492392 9.355656 BFGS: 138 12:02:08 -125.753857 9.414406 BFGS: 139 12:02:08 -126.003822 9.468146 BFGS: 140 12:02:09 -126.243964 9.518047 BFGS: 141 12:02:09 -126.473890 9.563334 BFGS: 142 12:02:09 -126.696181 9.605733 BFGS: 143 12:02:09 -126.911048 9.645521 BFGS: 144 12:02:09 -127.120470 9.683547 BFGS: 145 12:02:10 -127.324866 9.720128 BFGS: 146 12:02:10 -127.526713 9.756120 BFGS: 147 12:02:10 -127.724987 9.791251 BFGS: 148 12:02:10 -127.923988 9.827441 BFGS: 149 12:02:10 -128.121131 9.863301 BFGS: 150 12:02:11 -128.321754 9.901045 BFGS: 151 12:02:11 -128.521337 9.948845 BFGS: 152 12:02:11 -128.723520 9.987258 BFGS: 153 12:02:11 -128.926559 10.026847 BFGS: 154 12:02:12 -129.136777 10.069792 BFGS: 155 12:02:12 -129.346394 10.112047 BFGS: 156 12:02:12 -129.563248 10.158015 BFGS: 157 12:02:13 -129.780856 10.205073 BFGS: 158 12:02:13 -130.002754 10.251594 BFGS: 159 12:02:13 -130.226344 10.298507 BFGS: 160 12:02:13 -130.452989 10.347055 BFGS: 161 12:02:14 -130.680005 10.395504 BFGS: 162 12:02:14 -130.907704 10.444523 BFGS: 163 12:02:14 -131.135959 10.493151 BFGS: 164 12:02:14 -131.364941 10.552117 BFGS: 165 12:02:14 -131.596062 10.611055 BFGS: 166 12:02:15 -131.829775 10.660594 BFGS: 167 12:02:15 -132.065625 10.712356 BFGS: 168 12:02:15 -132.304861 10.764967 BFGS: 169 12:02:15 -132.548211 10.816667 BFGS: 170 12:02:16 -132.796403 10.869606 BFGS: 171 12:02:16 -133.049981 10.923798 BFGS: 172 12:02:16 -133.309684 10.979090 BFGS: 173 12:02:16 -133.575831 11.035333 BFGS: 174 12:02:17 -133.848944 11.092916 BFGS: 175 12:02:17 -134.129221 11.151561 BFGS: 176 12:02:17 -134.417048 11.211188 BFGS: 177 12:02:17 -134.712487 11.271367 BFGS: 178 12:02:18 -135.015841 11.334403 BFGS: 179 12:02:18 -135.327151 11.396006 BFGS: 180 12:02:18 -135.646528 11.458612 BFGS: 181 12:02:18 -135.974177 11.520860 BFGS: 182 12:02:19 -136.310123 11.584713 BFGS: 183 12:02:19 -136.654721 11.647140 BFGS: 184 12:02:19 -137.007586 11.721984 BFGS: 185 12:02:19 -137.371701 11.780757 BFGS: 186 12:02:20 -137.736327 11.839378 BFGS: 187 12:02:20 -138.108944 11.898706 BFGS: 188 12:02:20 -138.491617 11.959924 BFGS: 189 12:02:21 -138.884471 12.021282 BFGS: 190 12:02:21 -139.286916 12.082753 BFGS: 191 12:02:21 -139.698732 12.143533 BFGS: 192 12:02:22 -140.117824 12.204101 BFGS: 193 12:02:22 -140.547066 12.262909 BFGS: 194 12:02:22 -140.985245 12.320592 BFGS: 195 12:02:22 -141.433204 12.377368 BFGS: 196 12:02:22 -141.890326 12.432930 BFGS: 197 12:02:23 -142.357025 12.486818 BFGS: 198 12:02:23 -142.833405 12.539167 BFGS: 199 12:02:23 -143.319471 12.589396 BFGS: 200 12:02:23 -143.815174 12.637648 BFGS: 201 12:02:24 -144.320709 12.683483 BFGS: 202 12:02:24 -144.836118 12.726842 BFGS: 203 12:02:24 -145.361567 12.767274 BFGS: 204 12:02:24 -145.897169 12.804303 BFGS: 205 12:02:24 -146.442880 12.839082 BFGS: 206 12:02:24 -146.999360 12.869562 BFGS: 207 12:02:24 -147.566686 12.896083 BFGS: 208 12:02:25 -148.144275 12.918367 BFGS: 209 12:02:25 -148.732758 12.935633 BFGS: 210 12:02:25 -149.331532 12.948212 BFGS: 211 12:02:25 -149.941178 12.954816 BFGS: 212 12:02:25 -150.565120 12.954230 BFGS: 213 12:02:26 -151.197879 12.948405 BFGS: 214 12:02:26 -151.842938 12.933843 BFGS: 215 12:02:26 -152.497613 12.915019 BFGS: 216 12:02:26 -153.164694 12.883626 BFGS: 217 12:02:26 -153.841737 12.843680 BFGS: 218 12:02:26 -154.529318 12.794714 BFGS: 219 12:02:26 -155.217650 12.731623 BFGS: 220 12:02:27 -155.905393 12.663930 BFGS: 221 12:02:27 -156.590921 12.580230 BFGS: 222 12:02:27 -157.275138 12.484646 BFGS: 223 12:02:27 -157.957902 12.376644 BFGS: 224 12:02:27 -158.639348 12.255811 BFGS: 225 12:02:27 -159.319427 12.121574 BFGS: 226 12:02:27 -159.998088 11.978325 BFGS: 227 12:02:27 -160.674764 11.818142 BFGS: 228 12:02:27 -161.349356 11.639832 BFGS: 229 12:02:27 -162.022253 11.445970 BFGS: 230 12:02:27 -162.692626 11.235370 BFGS: 231 12:02:28 -163.360797 11.007924 BFGS: 232 12:02:28 -164.025469 10.763537 BFGS: 233 12:02:28 -164.687250 10.499911 BFGS: 234 12:02:28 -165.344553 10.216493 BFGS: 235 12:02:28 -165.999412 9.915504 BFGS: 236 12:02:28 -166.647475 9.591909 BFGS: 237 12:02:28 -167.294935 9.253868 BFGS: 238 12:02:29 -167.931690 8.885495 BFGS: 239 12:02:29 -168.572585 8.511718 BFGS: 240 12:02:29 -169.197153 8.104017 BFGS: 241 12:02:29 -169.835672 7.705546 BFGS: 242 12:02:29 -170.444465 7.252796 BFGS: 243 12:02:29 -171.079036 6.832777 BFGS: 244 12:02:29 -171.689295 6.364148 BFGS: 245 12:02:30 -172.318972 5.919719 BFGS: 246 12:02:30 -172.944432 5.458705 BFGS: 247 12:02:30 -173.585049 5.015884 BFGS: 248 12:02:30 -174.234802 4.582560 BFGS: 249 12:02:30 -174.897195 4.584330 BFGS: 250 12:02:30 -175.571809 4.853009 BFGS: 251 12:02:31 -176.341618 4.932076 BFGS: 252 12:02:31 -177.234038 4.981860 BFGS: 253 12:02:31 -178.232769 4.996134 BFGS: 254 12:02:32 -179.315557 4.995853 BFGS: 255 12:02:32 -180.393504 4.948644 BFGS: 256 12:02:32 -181.443029 4.963077 BFGS: 257 12:02:33 -182.428002 5.006464 BFGS: 258 12:02:33 -183.324819 5.111029 BFGS: 259 12:02:33 -184.115033 5.264343 BFGS: 260 12:02:34 -184.804875 5.458973 BFGS: 261 12:02:34 -185.403878 5.647739 BFGS: 262 12:02:34 -185.932540 5.813304 BFGS: 263 12:02:34 -186.405820 5.924673 BFGS: 264 12:02:34 -186.839932 5.985068 BFGS: 265 12:02:35 -187.243313 5.986622 BFGS: 266 12:02:35 -187.625463 5.946634 BFGS: 267 12:02:35 -187.988468 5.855568 BFGS: 268 12:02:35 -188.338816 5.746171 BFGS: 269 12:02:36 -188.673698 5.590688 BFGS: 270 12:02:36 -189.000905 5.445992 BFGS: 271 12:02:36 -189.311254 5.237048 BFGS: 272 12:02:37 -189.619322 5.079210 BFGS: 273 12:02:37 -189.906935 4.862112 BFGS: 274 12:02:37 -190.191610 4.691040 BFGS: 275 12:02:38 -190.461622 4.459730 BFGS: 276 12:02:38 -190.724086 4.259332 BFGS: 277 12:02:38 -190.974320 4.014644 BFGS: 278 12:02:39 -191.213772 3.779038 BFGS: 279 12:02:39 -191.440088 3.520209 BFGS: 280 12:02:39 -191.653710 3.264049 BFGS: 281 12:02:39 -191.852993 2.990712 BFGS: 282 12:02:40 -192.038093 2.715016 BFGS: 283 12:02:40 -192.207535 2.427328 BFGS: 284 12:02:40 -192.361619 2.136470 BFGS: 285 12:02:41 -192.499090 1.840619 BFGS: 286 12:02:41 -192.620809 1.542360 BFGS: 287 12:02:41 -192.725558 1.243859 BFGS: 288 12:02:42 -192.815501 0.943326 BFGS: 289 12:02:42 -192.890154 0.667769 BFGS: 290 12:02:42 -192.953789 0.387219 BFGS: 291 12:02:43 -193.006872 0.430186 BFGS: 292 12:02:43 -193.056465 0.464292 BFGS: 293 12:02:43 -193.104070 0.502412 BFGS: 294 12:02:43 -193.155072 0.531745 BFGS: 295 12:02:44 -193.208284 0.599608 BFGS: 296 12:02:44 -193.269098 0.862644 BFGS: 297 12:02:45 -193.342448 1.123025 BFGS: 298 12:02:45 -193.433933 1.410393 BFGS: 299 12:02:45 -193.548347 1.663628 BFGS: 300 12:02:45 -193.690448 1.923563 BFGS: 301 12:02:45 -193.863969 2.148569 BFGS: 302 12:02:46 -194.071436 2.393852 BFGS: 303 12:02:46 -194.314696 2.598063 BFGS: 304 12:02:46 -194.595941 2.856797 BFGS: 305 12:02:46 -194.918607 3.041245 BFGS: 306 12:02:47 -195.284060 3.359445 BFGS: 307 12:02:47 -195.697981 3.466633 BFGS: 308 12:02:48 -196.173323 4.049191 BFGS: 309 12:02:48 -196.757543 3.579566 BFGS: 310 12:02:48 -197.358663 3.823128 BFGS: 311 12:02:49 -198.160631 4.519530 BFGS: 312 12:02:49 -199.269788 5.632544 BFGS: 313 12:02:49 -200.229317 6.142755 BFGS: 314 12:02:49 -201.444447 7.204947 BFGS: 315 12:02:50 -202.613848 7.820048 BFGS: 316 12:02:50 -204.213062 8.552917 BFGS: 317 12:02:50 -205.908560 9.096238 BFGS: 318 12:02:50 -207.651539 9.603657 BFGS: 319 12:02:51 -209.510840 10.039664 BFGS: 320 12:02:51 -211.518431 10.475745 BFGS: 321 12:02:51 -213.691722 10.875807 BFGS: 322 12:02:51 -216.055691 11.308895 BFGS: 323 12:02:51 -218.626607 11.747991 BFGS: 324 12:02:52 -221.414250 12.221811 BFGS: 325 12:02:52 -224.425104 13.330349 BFGS: 326 12:02:52 -227.661758 14.475994 BFGS: 327 12:02:52 -231.115201 15.599941 BFGS: 328 12:02:52 -234.767794 16.616292 BFGS: 329 12:02:53 -238.586120 17.404988 BFGS: 330 12:02:53 -242.503579 17.801548 BFGS: 331 12:02:53 -246.377195 17.622164 BFGS: 332 12:02:54 -250.051819 16.748672 BFGS: 333 12:02:54 -253.601662 14.904031 BFGS: 334 12:02:54 -256.622906 13.823585 BFGS: 335 12:02:55 -259.408175 12.003128 BFGS: 336 12:02:55 -261.929332 10.703321 BFGS: 337 12:02:55 -264.180473 11.755946 BFGS: 338 12:02:55 -265.834428 12.580825 BFGS: 339 12:02:56 -267.189171 12.892914 BFGS: 340 12:02:56 -268.376031 13.133429 BFGS: 341 12:02:56 -269.489477 13.297332 BFGS: 342 12:02:57 -270.554533 13.486692 BFGS: 343 12:02:57 -271.603722 13.656472 BFGS: 344 12:02:57 -272.626287 13.801718 BFGS: 345 12:02:57 -273.786405 13.338649 BFGS: 346 12:02:58 -274.903113 13.143968 BFGS: 347 12:02:58 -276.033699 13.098807 BFGS: 348 12:02:58 -277.214383 12.950274 BFGS: 349 12:02:59 -278.443923 12.850508 BFGS: 350 12:02:59 -279.730008 12.679006 BFGS: 351 12:02:59 -281.074783 12.553868 BFGS: 352 12:02:59 -282.492135 12.354456 BFGS: 353 12:02:59 -283.983767 12.196810 BFGS: 354 12:03:00 -285.561888 12.059702 BFGS: 355 12:03:00 -287.224724 12.143371 BFGS: 356 12:03:00 -288.979324 12.208977 BFGS: 357 12:03:01 -290.816028 12.294656 BFGS: 358 12:03:01 -292.741618 12.341930 BFGS: 359 12:03:01 -294.756635 12.443247 BFGS: 360 12:03:01 -296.877371 12.392111 BFGS: 361 12:03:02 -298.976907 12.253468 BFGS: 362 12:03:02 -300.976385 11.998542 BFGS: 363 12:03:02 -302.754253 12.896626 BFGS: 364 12:03:03 -304.223500 14.770984 BFGS: 365 12:03:03 -305.356625 16.504225 BFGS: 366 12:03:04 -306.230154 17.838787 BFGS: 367 12:03:04 -306.939875 18.858848 BFGS: 368 12:03:04 -307.568862 19.491674 BFGS: 369 12:03:04 -308.152967 19.981743 BFGS: 370 12:03:05 -308.720672 20.226217 BFGS: 371 12:03:05 -309.275636 20.453969 BFGS: 372 12:03:05 -309.831618 20.506769 BFGS: 373 12:03:05 -310.385090 20.585945 BFGS: 374 12:03:06 -310.945430 20.540077 BFGS: 375 12:03:06 -311.509066 20.517678 BFGS: 376 12:03:06 -312.082214 20.414234 BFGS: 377 12:03:06 -312.662896 20.319683 BFGS: 378 12:03:06 -313.254997 20.175452 BFGS: 379 12:03:07 -313.857949 20.030941 BFGS: 380 12:03:07 -314.474159 19.851267 BFGS: 381 12:03:07 -315.103784 19.662304 BFGS: 382 12:03:07 -315.748437 19.450461 BFGS: 383 12:03:08 -316.408639 19.223838 BFGS: 384 12:03:08 -317.085363 18.977422 BFGS: 385 12:03:09 -317.779182 18.713119 BFGS: 386 12:03:09 -318.490728 18.428555 BFGS: 387 12:03:09 -319.220473 18.123189 BFGS: 388 12:03:09 -319.968918 17.794998 BFGS: 389 12:03:10 -320.736609 17.442194 BFGS: 390 12:03:10 -321.524256 17.064217 BFGS: 391 12:03:10 -322.332646 16.653429 BFGS: 392 12:03:10 -323.162916 16.209348 BFGS: 393 12:03:10 -324.016618 15.727337 BFGS: 394 12:03:11 -324.895192 15.200536 BFGS: 395 12:03:11 -325.800835 14.624187 BFGS: 396 12:03:11 -326.735304 13.987548 BFGS: 397 12:03:11 -327.700794 13.286559 BFGS: 398 12:03:11 -328.698856 12.502697 BFGS: 399 12:03:11 -329.730338 11.631180 BFGS: 400 12:03:11 -330.794964 10.655450 BFGS: 401 12:03:11 -331.889921 9.769386 BFGS: 402 12:03:12 -333.008959 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-349.174161 2.620641 BFGS: 428 12:03:17 -349.228661 2.563751 BFGS: 429 12:03:18 -349.293164 2.429543 BFGS: 430 12:03:18 -349.333647 2.463430 BFGS: 431 12:03:18 -349.353550 2.435081 BFGS: 432 12:03:18 -349.363192 2.529366 BFGS: 433 12:03:18 -349.370246 2.561468 BFGS: 434 12:03:19 -349.373568 2.592639 BFGS: 435 12:03:19 -349.378131 2.639188 BFGS: 436 12:03:19 -349.378843 2.648047 BFGS: 437 12:03:19 -349.379292 2.654734 BFGS: 438 12:03:19 -349.379368 2.652999 BFGS: 439 12:03:20 -349.379847 2.646689 BFGS: 440 12:03:20 -349.380361 2.640881 BFGS: 441 12:03:20 -349.382910 2.622159 BFGS: 442 12:03:20 -349.387894 2.597001 BFGS: 443 12:03:20 -349.403114 2.542190 BFGS: 444 12:03:20 -349.439777 2.550441 BFGS: 445 12:03:21 -349.505030 3.209413 BFGS: 446 12:03:21 -349.577883 3.606853 BFGS: 447 12:03:21 -349.657548 3.850998 BFGS: 448 12:03:21 -349.742164 3.996047 BFGS: 449 12:03:21 -349.830160 4.071932 BFGS: 450 12:03:22 -349.920288 4.094232 BFGS: 451 12:03:22 -350.011485 4.074859 BFGS: 452 12:03:22 -350.102839 4.022059 BFGS: 453 12:03:22 -350.193546 3.942111 BFGS: 454 12:03:22 -350.282898 3.840118 BFGS: 455 12:03:22 -350.370289 3.720396 BFGS: 456 12:03:23 -350.455208 3.586671 BFGS: 457 12:03:23 -350.537241 3.442261 BFGS: 458 12:03:23 -350.616075 3.289337 BFGS: 459 12:03:23 -350.691458 3.132433 BFGS: 460 12:03:23 -350.763300 2.971313 BFGS: 461 12:03:23 -350.831418 2.808730 BFGS: 462 12:03:23 -350.895821 2.645784 BFGS: 463 12:03:23 -350.956512 2.483729 BFGS: 464 12:03:24 -351.013534 2.323596 BFGS: 465 12:03:24 -351.066953 2.166264 BFGS: 466 12:03:24 -351.116852 2.012438 BFGS: 467 12:03:24 -351.163327 1.862313 BFGS: 468 12:03:24 -351.206488 1.716530 BFGS: 469 12:03:24 -351.246453 1.575516 BFGS: 470 12:03:24 -351.283335 1.438940 BFGS: 471 12:03:24 -351.317242 1.306933 BFGS: 472 12:03:24 -351.348279 1.179643 BFGS: 473 12:03:24 -351.376577 1.057529 BFGS: 474 12:03:25 -351.402251 0.940587 BFGS: 475 12:03:25 -351.425402 0.829012 BFGS: 476 12:03:25 -351.446112 0.721825 BFGS: 477 12:03:25 -351.464477 0.619382 BFGS: 478 12:03:25 -351.480616 0.521821 BFGS: 479 12:03:25 -351.494591 0.429448 BFGS: 480 12:03:25 -351.506505 0.405227 BFGS: 481 12:03:26 -351.516442 0.396670 BFGS: 482 12:03:26 -351.524490 0.388639 BFGS: 483 12:03:26 -351.530739 0.381187 BFGS: 484 12:03:26 -351.535308 0.374230 BFGS: 485 12:03:26 -351.538309 0.368286 BFGS: 486 12:03:26 -351.539835 0.363761 BFGS: 487 12:03:26 -351.540175 0.362656 BFGS: 488 12:03:26 -351.540318 0.363032 BFGS: 489 12:03:26 -351.540530 0.365106 BFGS: 490 12:03:27 -351.540622 0.367273 BFGS: 491 12:03:27 -351.540684 0.369810 BFGS: 492 12:03:27 -351.540707 0.370789 BFGS: 493 12:03:27 -351.540718 0.372297 BFGS: 494 12:03:27 -351.540719 0.372494 BFGS: 495 12:03:27 -351.540730 0.374403 BFGS: 496 12:03:27 -351.540740 0.375629 BFGS: 497 12:03:27 -351.540776 0.378549 BFGS: 498 12:03:27 -351.540852 0.382420 BFGS: 499 12:03:27 -351.541060 0.389002 BFGS: 500 12:03:28 -351.541589 0.399325 BFGS: 501 12:03:28 -351.542982 0.478521 BFGS: 502 12:03:28 -351.546620 0.749256 BFGS: 503 12:03:28 -351.556228 1.190258 BFGS: 504 12:03:28 -351.567818 1.482020 BFGS: 505 12:03:28 -351.580898 1.686946 BFGS: 506 12:03:28 -351.595097 1.845234 BFGS: 507 12:03:28 -351.610052 1.978795 BFGS: 508 12:03:28 -351.625565 2.094960 BFGS: 509 12:03:29 -351.641530 2.200846 BFGS: 510 12:03:29 -351.658360 2.288476 BFGS: 511 12:03:29 -351.674358 2.385798 BFGS: 512 12:03:29 -351.689980 2.486579 BFGS: 513 12:03:29 -351.705125 2.589832 BFGS: 514 12:03:29 -351.719650 2.697693 BFGS: 515 12:03:29 -351.733479 2.807633 BFGS: 516 12:03:29 -351.746587 2.917369 BFGS: 517 12:03:30 -351.759113 3.022041 BFGS: 518 12:03:30 -351.771327 3.118291 BFGS: 519 12:03:30 -351.783342 3.210097 BFGS: 520 12:03:30 -351.795236 3.299156 BFGS: 521 12:03:30 -351.806985 3.387977 BFGS: 522 12:03:30 -351.818593 3.476447 BFGS: 523 12:03:30 -351.829831 3.570450 BFGS: 524 12:03:30 -351.841153 3.655716 BFGS: 525 12:03:30 -351.852405 3.741991 BFGS: 526 12:03:31 -351.863561 3.828158 BFGS: 527 12:03:31 -351.874663 3.913747 BFGS: 528 12:03:31 -351.885215 4.009387 BFGS: 529 12:03:31 -351.896172 4.089797 BFGS: 530 12:03:31 -351.906548 4.184461 BFGS: 531 12:03:31 -351.917277 4.266709 BFGS: 532 12:03:31 -351.928096 4.349110 BFGS: 533 12:03:31 -351.938914 4.431924 BFGS: 534 12:03:31 -351.949749 4.513782 BFGS: 535 12:03:31 -351.960602 4.594750 BFGS: 536 12:03:32 -351.971507 4.674536 BFGS: 537 12:03:32 -351.981782 4.761979 BFGS: 538 12:03:32 -351.992581 4.838038 BFGS: 539 12:03:32 -352.003616 4.913328 BFGS: 540 12:03:32 -352.014642 4.990900 BFGS: 541 12:03:32 -352.025309 5.070617 BFGS: 542 12:03:32 -352.036418 5.144042 BFGS: 543 12:03:32 -352.047811 5.215606 BFGS: 544 12:03:32 -352.059420 5.285906 BFGS: 545 12:03:33 -352.071240 5.354703 BFGS: 546 12:03:33 -352.083284 5.421959 BFGS: 547 12:03:33 -352.095263 5.489880 BFGS: 548 12:03:33 -352.107545 5.554316 BFGS: 549 12:03:33 -352.120086 5.616424 BFGS: 550 12:03:33 -352.132810 5.677032 BFGS: 551 12:03:33 -352.145786 5.735643 BFGS: 552 12:03:34 -352.159021 5.792320 BFGS: 553 12:03:34 -352.172475 5.847131 BFGS: 554 12:03:34 -352.186245 5.899156 BFGS: 555 12:03:34 -352.200051 5.950940 BFGS: 556 12:03:34 -352.213973 5.999747 BFGS: 557 12:03:34 -352.228266 6.046811 BFGS: 558 12:03:34 -352.242882 6.091744 BFGS: 559 12:03:35 -352.257806 6.134399 BFGS: 560 12:03:35 -352.273062 6.174823 BFGS: 561 12:03:35 -352.288111 6.212848 BFGS: 562 12:03:35 -352.303687 6.248953 BFGS: 563 12:03:35 -352.319616 6.283705 BFGS: 564 12:03:35 -352.335599 6.314778 BFGS: 565 12:03:35 -352.352085 6.342984 BFGS: 566 12:03:36 -352.368651 6.369719 BFGS: 567 12:03:36 -352.385679 6.394108 BFGS: 568 12:03:36 -352.403024 6.416197 BFGS: 569 12:03:36 -352.420687 6.435604 BFGS: 570 12:03:36 -352.438653 6.452291 BFGS: 571 12:03:36 -352.456913 6.465572 BFGS: 572 12:03:36 -352.475267 6.476310 BFGS: 573 12:03:36 -352.494068 6.484389 BFGS: 574 12:03:37 -352.513175 6.490008 BFGS: 575 12:03:37 -352.532262 6.491262 BFGS: 576 12:03:37 -352.551874 6.490540 BFGS: 577 12:03:37 -352.571741 6.487510 BFGS: 578 12:03:37 -352.591866 6.481252 BFGS: 579 12:03:37 -352.612268 6.472008 BFGS: 580 12:03:37 -352.632923 6.459560 BFGS: 581 12:03:38 -352.653905 6.443804 BFGS: 582 12:03:38 -352.674742 6.424282 BFGS: 583 12:03:38 -352.696109 6.401548 BFGS: 584 12:03:38 -352.717603 6.375943 BFGS: 585 12:03:38 -352.739409 6.346352 BFGS: 586 12:03:38 -352.761032 6.311929 BFGS: 587 12:03:38 -352.783220 6.274149 BFGS: 588 12:03:38 -352.805464 6.234566 BFGS: 589 12:03:39 -352.827742 6.188821 BFGS: 590 12:03:39 -352.850329 6.139794 BFGS: 591 12:03:39 -352.873022 6.087059 BFGS: 592 12:03:39 -352.895929 6.029754 BFGS: 593 12:03:39 -352.918540 5.968001 BFGS: 594 12:03:39 -352.941573 5.901178 BFGS: 595 12:03:40 -352.964487 5.830804 BFGS: 596 12:03:40 -352.987606 5.754495 BFGS: 597 12:03:40 -353.010536 5.674103 BFGS: 598 12:03:40 -353.033622 5.587352 BFGS: 599 12:03:40 -353.056417 5.496402 BFGS: 600 12:03:40 -353.079323 5.398510 BFGS: 601 12:03:41 -353.101843 5.296440 BFGS: 602 12:03:41 -353.124474 5.186714 BFGS: 603 12:03:41 -353.146372 5.073088 BFGS: 604 12:03:41 -353.168646 4.949880 BFGS: 605 12:03:41 -353.189754 4.824860 BFGS: 606 12:03:41 -353.211397 4.687237 BFGS: 607 12:03:41 -353.231877 4.550647 BFGS: 608 12:03:41 -353.252624 4.398381 BFGS: 609 12:03:42 -353.272055 4.247159 BFGS: 610 12:03:42 -353.291716 4.079731 BFGS: 611 12:03:42 -353.309835 3.913969 BFGS: 612 12:03:42 -353.327920 3.730743 BFGS: 613 12:03:42 -353.344424 3.548608 BFGS: 614 12:03:42 -353.360579 3.348558 BFGS: 615 12:03:42 -353.375071 3.148837 BFGS: 616 12:03:43 -353.388859 2.930482 BFGS: 617 12:03:43 -353.400863 2.711878 BFGS: 618 12:03:43 -353.411770 2.473229 BFGS: 619 12:03:43 -353.420730 2.233970 BFGS: 620 12:03:43 -353.427680 1.992855 BFGS: 621 12:03:43 -353.432788 1.749750 BFGS: 622 12:03:44 -353.435723 1.533599 BFGS: 623 12:03:44 -353.437277 1.326956 BFGS: 624 12:03:44 -353.437737 1.272611 BFGS: 625 12:03:44 -353.438107 1.258263 BFGS: 626 12:03:44 -353.438274 1.285869 BFGS: 627 12:03:44 -353.438369 1.312077 BFGS: 628 12:03:44 -353.438409 1.321367 BFGS: 629 12:03:45 -353.438428 1.325765 BFGS: 630 12:03:45 -353.438432 1.323498 BFGS: 631 12:03:45 -353.438445 1.311318 BFGS: 632 12:03:45 -353.438455 1.303069 BFGS: 633 12:03:45 -353.438497 1.279058 BFGS: 634 12:03:45 -353.438585 1.246491 BFGS: 635 12:03:46 -353.438830 1.189813 BFGS: 636 12:03:46 -353.439447 1.103219 BFGS: 637 12:03:46 -353.441068 0.971681 BFGS: 638 12:03:46 -353.445223 0.802320 BFGS: 639 12:03:46 -353.451532 0.719366 BFGS: 640 12:03:46 -353.458060 0.702640 BFGS: 641 12:03:47 -353.464854 0.703846 BFGS: 642 12:03:47 -353.471926 0.708117 BFGS: 643 12:03:47 -353.479244 0.710186 BFGS: 644 12:03:47 -353.486730 0.708322 BFGS: 645 12:03:47 -353.494347 0.700605 BFGS: 646 12:03:47 -353.501994 0.686616 BFGS: 647 12:03:47 -353.509553 0.666097 BFGS: 648 12:03:47 -353.516982 0.638463 BFGS: 649 12:03:48 -353.524135 0.603346 BFGS: 650 12:03:48 -353.530899 0.560372 BFGS: 651 12:03:48 -353.537140 0.508982 BFGS: 652 12:03:48 -353.542714 0.448390 BFGS: 653 12:03:48 -353.547475 0.377516 BFGS: 654 12:03:48 -353.551271 0.295379 BFGS: 655 12:03:49 -353.553824 0.204088 BFGS: 656 12:03:49 -353.555095 0.098743 BFGS: 657 12:03:49 -353.555210 0.044601 BFGS: 658 12:03:49 -353.555224 0.027211 BFGS: 659 12:03:49 -353.555233 0.001962 BFGS: 660 12:03:49 -353.555233 0.000457 BFGS: 661 12:03:49 -353.555233 0.000077 BFGS: 662 12:03:50 -353.555233 0.000031 BFGS: 663 12:03:50 -353.555233 0.000006 BFGS: 664 12:03:50 -353.555233 0.000002 BFGS: 665 12:03:50 -353.555233 0.000000 BFGS: 666 12:03:50 -353.555233 0.000000 BFGS: 667 12:03:50 -353.555233 0.000000 Minimization converged after 667 steps. Maximum force component: 5.436386449042284e-09 eV/Angstrom Maximum stress component: 2.806568907719244e-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 0.00000000e+00] [4.24323753e-01 6.66413758e-01 1.64822387e-32] [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 1.37351989e-32] [8.09229384e-01 3.57580924e-01 1.09881592e-32] [3.09229384e-01 1.42419076e-01 0.00000000e+00] [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 2.74703979e-32] [5.74427595e-01 6.06321159e-02 6.59289550e-32] [4.25572405e-01 9.39367884e-01 1.09881592e-32] [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 0.00000000e+00] [4.77835145e-01 8.29279819e-02 1.37351989e-33] [5.22164855e-01 9.17072018e-01 7.14230345e-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([[13.61860806714818, -2.343058433982869e-35, -2.560010275605924e-31], [6.457590016122394e-36, 7.2470247091027105, 8.379416257617197e-17], [-3.8316554855270515e-31, 1.1567002274101127e-17, 2.2434971071412892]]) forces = [[ 8.00946838e-10 6.51673612e-10 7.53501564e-27] [-8.00946838e-10 -6.51673612e-10 -7.53501564e-27] [-8.00946838e-10 6.51673612e-10 7.53501564e-27] [ 8.00946838e-10 -6.51673612e-10 -7.53501564e-27] [ 8.00946838e-10 6.51673612e-10 7.53501564e-27] [-8.00946838e-10 -6.51673612e-10 -7.53501564e-27] [-8.00946838e-10 6.51673612e-10 7.53501564e-27] [ 8.00946838e-10 -6.51673612e-10 -7.53501564e-27] [-2.11488148e-09 9.81851804e-10 1.13527210e-26] [ 2.11488148e-09 -9.81851804e-10 -1.13527210e-26] [ 2.11488148e-09 9.81851804e-10 1.13527210e-26] [-2.11488148e-09 -9.81851804e-10 -1.13527210e-26] [-2.11488148e-09 9.81851804e-10 1.13527210e-26] [ 2.11488148e-09 -9.81851804e-10 -1.13527210e-26] [ 2.11488148e-09 9.81851804e-10 1.13527210e-26] [-2.11488148e-09 -9.81851804e-10 -1.13527210e-26] [-1.68181789e-09 -5.43638645e-09 -6.28585479e-26] [ 1.68181789e-09 5.43638645e-09 6.28585479e-26] [ 1.68181789e-09 -5.43638645e-09 -6.28585479e-26] [-1.68181789e-09 5.43638645e-09 6.28585479e-26] [-1.68181789e-09 -5.43638645e-09 -6.28585479e-26] [ 1.68181789e-09 5.43638645e-09 6.28585479e-26] [ 1.68181789e-09 -5.43638645e-09 -6.28585479e-26] [-1.68181789e-09 5.43638645e-09 6.28585479e-26] [-5.44494494e-10 3.24080041e-09 3.74719512e-26] [ 5.44494494e-10 -3.24080041e-09 -3.74719512e-26] [ 5.44494494e-10 3.24080041e-09 3.74719512e-26] [-5.44494494e-10 -3.24080041e-09 -3.74719512e-26] [-5.44494494e-10 3.24080041e-09 3.74719512e-26] [ 5.44494494e-10 -3.24080041e-09 -3.74719512e-26] [ 5.44494494e-10 3.24080041e-09 3.74719512e-26] [-5.44494494e-10 -3.24080041e-09 -3.74719512e-26]] stress = [ 1.37635853e-10 -4.21830973e-11 2.80656891e-10 -4.68326459e-27 2.22059112e-41 -1.33286830e-46] energy per atom = -11.048601024510749 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0