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 16:18:50 -67.736519 1.6891 BFGS: 1 16:18:50 -67.915273 1.6681 BFGS: 2 16:18:50 -68.042514 1.6215 BFGS: 3 16:18:51 -68.121014 1.5722 BFGS: 4 16:18:51 -68.196583 1.5205 BFGS: 5 16:18:51 -68.273375 1.4668 BFGS: 6 16:18:51 -68.351115 1.4109 BFGS: 7 16:18:51 -68.429137 1.3542 BFGS: 8 16:18:51 -68.506843 1.2942 BFGS: 9 16:18:51 -68.583754 1.2337 BFGS: 10 16:18:51 -68.659303 1.1695 BFGS: 11 16:18:51 -68.733228 1.1036 BFGS: 12 16:18:51 -68.805052 1.0352 BFGS: 13 16:18:51 -68.874584 0.9647 BFGS: 14 16:18:51 -68.941597 0.8922 BFGS: 15 16:18:51 -69.005936 0.8178 BFGS: 16 16:18:51 -69.067522 0.7415 BFGS: 17 16:18:51 -69.126359 0.6635 BFGS: 18 16:18:51 -69.182532 0.5841 BFGS: 19 16:18:51 -69.236216 0.5032 BFGS: 20 16:18:52 -69.287680 0.4212 BFGS: 21 16:18:52 -69.337383 0.4086 BFGS: 22 16:18:52 -69.385615 0.4005 BFGS: 23 16:18:52 -69.433160 0.3936 BFGS: 24 16:18:52 -69.480546 0.3889 BFGS: 25 16:18:52 -69.528299 0.3858 BFGS: 26 16:18:52 -69.576882 0.3851 BFGS: 27 16:18:52 -69.626612 0.3867 BFGS: 28 16:18:52 -69.677216 0.3904 BFGS: 29 16:18:52 -69.727171 0.3938 BFGS: 30 16:18:52 -69.776753 0.3976 BFGS: 31 16:18:52 -69.826296 0.4566 BFGS: 32 16:18:52 -69.875693 0.5319 BFGS: 33 16:18:52 -69.925071 0.6064 BFGS: 34 16:18:52 -69.974574 0.6795 BFGS: 35 16:18:52 -70.024425 0.7522 BFGS: 36 16:18:53 -70.074454 0.8244 BFGS: 37 16:18:53 -70.124724 0.8959 BFGS: 38 16:18:53 -70.175289 0.9664 BFGS: 39 16:18:53 -70.226700 1.0300 BFGS: 40 16:18:53 -70.278862 1.0986 BFGS: 41 16:18:53 -70.331366 1.1663 BFGS: 42 16:18:53 -70.384282 1.2332 BFGS: 43 16:18:53 -70.437643 1.2992 BFGS: 44 16:18:53 -70.491478 1.3643 BFGS: 45 16:18:53 -70.545807 1.4350 BFGS: 46 16:18:53 -70.600638 1.5102 BFGS: 47 16:18:53 -70.655988 1.5850 BFGS: 48 16:18:53 -70.711886 1.6593 BFGS: 49 16:18:53 -70.768407 1.7326 BFGS: 50 16:18:53 -70.825732 1.8061 BFGS: 51 16:18:53 -70.883678 1.8787 BFGS: 52 16:18:53 -70.942265 1.9504 BFGS: 53 16:18:53 -71.001562 2.0213 BFGS: 54 16:18:53 -71.061624 2.0912 BFGS: 55 16:18:53 -71.122522 2.1602 BFGS: 56 16:18:53 -71.184352 2.2287 BFGS: 57 16:18:53 -71.247268 2.2960 BFGS: 58 16:18:53 -71.311316 2.3624 BFGS: 59 16:18:53 -71.376659 2.4278 BFGS: 60 16:18:53 -71.443486 2.4925 BFGS: 61 16:18:53 -71.511980 2.5563 BFGS: 62 16:18:54 -71.582409 2.6193 BFGS: 63 16:18:54 -71.655050 2.6818 BFGS: 64 16:18:54 -71.730173 2.7435 BFGS: 65 16:18:54 -71.808173 2.8046 BFGS: 66 16:18:54 -71.889517 2.8652 BFGS: 67 16:18:54 -71.974745 2.9253 BFGS: 68 16:18:54 -72.064552 2.9851 BFGS: 69 16:18:54 -72.159844 3.0448 BFGS: 70 16:18:54 -72.261850 3.1046 BFGS: 71 16:18:54 -72.372243 3.1646 BFGS: 72 16:18:54 -72.493501 3.2253 BFGS: 73 16:18:54 -72.629393 3.2872 BFGS: 74 16:18:54 -72.786092 3.3506 BFGS: 75 16:18:54 -72.974853 3.4167 BFGS: 76 16:18:54 -73.210478 3.4865 BFGS: 77 16:18:54 -73.517236 3.5597 BFGS: 78 16:18:54 -73.928213 3.6359 BFGS: 79 16:18:54 -74.479767 3.7123 BFGS: 80 16:18:54 -75.198431 3.7874 BFGS: 81 16:18:54 -76.085694 3.8599 BFGS: 82 16:18:54 -77.109984 3.9337 BFGS: 83 16:18:54 -78.214899 4.0164 BFGS: 84 16:18:54 -79.339969 4.1168 BFGS: 85 16:18:54 -80.440242 4.2418 BFGS: 86 16:18:54 -81.494908 4.3955 BFGS: 87 16:18:54 -82.505556 4.5811 BFGS: 88 16:18:54 -83.488873 4.8007 BFGS: 89 16:18:54 -84.466215 5.0574 BFGS: 90 16:18:55 -85.459104 5.3565 BFGS: 91 16:18:55 -86.482785 5.7026 BFGS: 92 16:18:55 -87.548904 6.0998 BFGS: 93 16:18:55 -88.666145 6.5499 BFGS: 94 16:18:55 -89.841748 7.0518 BFGS: 95 16:18:55 -91.075645 7.6008 BFGS: 96 16:18:55 -92.370438 8.1858 BFGS: 97 16:18:55 -93.723468 8.7877 BFGS: 98 16:18:55 -95.128675 9.3775 BFGS: 99 16:18:55 -96.573989 9.9142 BFGS: 100 16:18:55 -98.040217 10.3441 BFGS: 101 16:18:55 -99.499608 10.6043 BFGS: 102 16:18:55 -100.914057 10.6348 BFGS: 103 16:18:55 -102.211582 10.4284 BFGS: 104 16:18:55 -103.430712 10.0127 BFGS: 105 16:18:55 -104.618336 9.4018 BFGS: 106 16:18:55 -105.799707 8.6000 BFGS: 107 16:18:55 -106.974114 7.6377 BFGS: 108 16:18:55 -108.140790 6.5673 BFGS: 109 16:18:55 -109.295562 5.4586 BFGS: 110 16:18:55 -110.427316 4.8716 BFGS: 111 16:18:55 -111.523841 5.1450 BFGS: 112 16:18:55 -112.572103 5.4194 BFGS: 113 16:18:56 -113.562372 5.6886 BFGS: 114 16:18:56 -114.485467 5.9472 BFGS: 115 16:18:56 -115.339803 6.1930 BFGS: 116 16:18:56 -116.127902 6.4263 BFGS: 117 16:18:56 -116.855467 6.6482 BFGS: 118 16:18:56 -117.529900 6.8601 BFGS: 119 16:18:56 -118.158211 7.0631 BFGS: 120 16:18:56 -118.748023 7.2582 BFGS: 121 16:18:56 -119.304519 7.4456 BFGS: 122 16:18:56 -119.832459 7.6249 BFGS: 123 16:18:56 -120.334507 7.7960 BFGS: 124 16:18:56 -120.814252 7.9587 BFGS: 125 16:18:56 -121.271889 8.1223 BFGS: 126 16:18:56 -121.709496 8.2665 BFGS: 127 16:18:56 -122.127523 8.4037 BFGS: 128 16:18:56 -122.534850 8.5323 BFGS: 129 16:18:56 -122.915955 8.6514 BFGS: 130 16:18:56 -123.296388 8.7653 BFGS: 131 16:18:56 -123.646500 8.8690 BFGS: 132 16:18:56 -123.992716 8.9675 BFGS: 133 16:18:56 -124.319063 9.0580 BFGS: 134 16:18:56 -124.634191 9.1429 BFGS: 135 16:18:57 -124.932713 9.2193 BFGS: 136 16:18:57 -125.219457 9.2897 BFGS: 137 16:18:57 -125.492392 9.3557 BFGS: 138 16:18:57 -125.753857 9.4144 BFGS: 139 16:18:57 -126.003822 9.4681 BFGS: 140 16:18:57 -126.243964 9.5180 BFGS: 141 16:18:57 -126.473890 9.5633 BFGS: 142 16:18:57 -126.696181 9.6057 BFGS: 143 16:18:57 -126.911048 9.6455 BFGS: 144 16:18:57 -127.120470 9.6835 BFGS: 145 16:18:57 -127.324866 9.7201 BFGS: 146 16:18:57 -127.526713 9.7561 BFGS: 147 16:18:57 -127.724987 9.7913 BFGS: 148 16:18:57 -127.923988 9.8274 BFGS: 149 16:18:57 -128.121131 9.8633 BFGS: 150 16:18:57 -128.321754 9.9010 BFGS: 151 16:18:57 -128.521337 9.9488 BFGS: 152 16:18:57 -128.723520 9.9873 BFGS: 153 16:18:57 -128.926559 10.0268 BFGS: 154 16:18:57 -129.136777 10.0698 BFGS: 155 16:18:58 -129.346394 10.1120 BFGS: 156 16:18:58 -129.563248 10.1580 BFGS: 157 16:18:58 -129.780856 10.2051 BFGS: 158 16:18:58 -130.002754 10.2516 BFGS: 159 16:18:58 -130.226344 10.2985 BFGS: 160 16:18:58 -130.452989 10.3471 BFGS: 161 16:18:58 -130.680005 10.3955 BFGS: 162 16:18:58 -130.907704 10.4445 BFGS: 163 16:18:58 -131.135959 10.4932 BFGS: 164 16:18:58 -131.364941 10.5521 BFGS: 165 16:18:58 -131.596062 10.6111 BFGS: 166 16:18:58 -131.829775 10.6606 BFGS: 167 16:18:58 -132.065625 10.7124 BFGS: 168 16:18:58 -132.304861 10.7650 BFGS: 169 16:18:58 -132.548211 10.8167 BFGS: 170 16:18:58 -132.796403 10.8696 BFGS: 171 16:18:58 -133.049981 10.9238 BFGS: 172 16:18:58 -133.309684 10.9791 BFGS: 173 16:18:58 -133.575831 11.0353 BFGS: 174 16:18:58 -133.848944 11.0929 BFGS: 175 16:18:58 -134.129221 11.1516 BFGS: 176 16:18:58 -134.417048 11.2112 BFGS: 177 16:18:59 -134.712487 11.2714 BFGS: 178 16:18:59 -135.015841 11.3344 BFGS: 179 16:18:59 -135.327151 11.3960 BFGS: 180 16:18:59 -135.646528 11.4586 BFGS: 181 16:18:59 -135.974177 11.5209 BFGS: 182 16:18:59 -136.310123 11.5847 BFGS: 183 16:18:59 -136.654721 11.6471 BFGS: 184 16:18:59 -137.007586 11.7220 BFGS: 185 16:18:59 -137.371701 11.7808 BFGS: 186 16:18:59 -137.736327 11.8394 BFGS: 187 16:18:59 -138.108944 11.8987 BFGS: 188 16:18:59 -138.491617 11.9599 BFGS: 189 16:18:59 -138.884471 12.0213 BFGS: 190 16:18:59 -139.286916 12.0828 BFGS: 191 16:18:59 -139.698732 12.1435 BFGS: 192 16:18:59 -140.117824 12.2041 BFGS: 193 16:18:59 -140.547066 12.2629 BFGS: 194 16:18:59 -140.985245 12.3206 BFGS: 195 16:18:59 -141.433204 12.3774 BFGS: 196 16:19:00 -141.890326 12.4329 BFGS: 197 16:19:00 -142.357025 12.4868 BFGS: 198 16:19:00 -142.833405 12.5392 BFGS: 199 16:19:00 -143.319471 12.5894 BFGS: 200 16:19:00 -143.815174 12.6376 BFGS: 201 16:19:00 -144.320709 12.6835 BFGS: 202 16:19:00 -144.836118 12.7268 BFGS: 203 16:19:00 -145.361567 12.7673 BFGS: 204 16:19:00 -145.897169 12.8043 BFGS: 205 16:19:00 -146.442880 12.8391 BFGS: 206 16:19:00 -146.999360 12.8696 BFGS: 207 16:19:00 -147.566686 12.8961 BFGS: 208 16:19:00 -148.144275 12.9184 BFGS: 209 16:19:00 -148.732758 12.9356 BFGS: 210 16:19:00 -149.331532 12.9482 BFGS: 211 16:19:00 -149.941178 12.9548 BFGS: 212 16:19:00 -150.565120 12.9542 BFGS: 213 16:19:00 -151.197879 12.9484 BFGS: 214 16:19:00 -151.842938 12.9338 BFGS: 215 16:19:00 -152.497613 12.9150 BFGS: 216 16:19:01 -153.164694 12.8836 BFGS: 217 16:19:01 -153.841737 12.8437 BFGS: 218 16:19:01 -154.529318 12.7947 BFGS: 219 16:19:01 -155.217650 12.7316 BFGS: 220 16:19:01 -155.905393 12.6639 BFGS: 221 16:19:01 -156.590921 12.5802 BFGS: 222 16:19:01 -157.275138 12.4846 BFGS: 223 16:19:01 -157.957902 12.3766 BFGS: 224 16:19:01 -158.639348 12.2558 BFGS: 225 16:19:01 -159.319427 12.1216 BFGS: 226 16:19:01 -159.998088 11.9783 BFGS: 227 16:19:01 -160.674764 11.8181 BFGS: 228 16:19:01 -161.349356 11.6398 BFGS: 229 16:19:01 -162.022253 11.4460 BFGS: 230 16:19:01 -162.692626 11.2354 BFGS: 231 16:19:01 -163.360797 11.0079 BFGS: 232 16:19:01 -164.025469 10.7635 BFGS: 233 16:19:01 -164.687250 10.4999 BFGS: 234 16:19:01 -165.344553 10.2165 BFGS: 235 16:19:01 -165.999412 9.9155 BFGS: 236 16:19:01 -166.647475 9.5919 BFGS: 237 16:19:01 -167.294935 9.2539 BFGS: 238 16:19:02 -167.931690 8.8855 BFGS: 239 16:19:02 -168.572585 8.5117 BFGS: 240 16:19:02 -169.197153 8.1040 BFGS: 241 16:19:02 -169.835672 7.7055 BFGS: 242 16:19:02 -170.444465 7.2528 BFGS: 243 16:19:02 -171.079036 6.8328 BFGS: 244 16:19:02 -171.689295 6.3641 BFGS: 245 16:19:02 -172.318972 5.9197 BFGS: 246 16:19:02 -172.944432 5.4587 BFGS: 247 16:19:02 -173.585049 5.0159 BFGS: 248 16:19:02 -174.234802 4.5826 BFGS: 249 16:19:03 -174.897195 4.5843 BFGS: 250 16:19:03 -175.571809 4.8530 BFGS: 251 16:19:03 -176.341618 4.9321 BFGS: 252 16:19:03 -177.234038 4.9819 BFGS: 253 16:19:03 -178.232769 4.9961 BFGS: 254 16:19:03 -179.315557 4.9959 BFGS: 255 16:19:03 -180.393504 4.9486 BFGS: 256 16:19:03 -181.443029 4.9631 BFGS: 257 16:19:03 -182.428002 5.0065 BFGS: 258 16:19:04 -183.324819 5.1110 BFGS: 259 16:19:04 -184.115033 5.2643 BFGS: 260 16:19:04 -184.804875 5.4590 BFGS: 261 16:19:04 -185.403878 5.6477 BFGS: 262 16:19:04 -185.932540 5.8133 BFGS: 263 16:19:04 -186.405820 5.9247 BFGS: 264 16:19:05 -186.839932 5.9851 BFGS: 265 16:19:05 -187.243313 5.9866 BFGS: 266 16:19:05 -187.625463 5.9466 BFGS: 267 16:19:05 -187.988468 5.8556 BFGS: 268 16:19:05 -188.338816 5.7462 BFGS: 269 16:19:05 -188.673698 5.5907 BFGS: 270 16:19:05 -189.000905 5.4460 BFGS: 271 16:19:05 -189.311254 5.2370 BFGS: 272 16:19:05 -189.619322 5.0792 BFGS: 273 16:19:06 -189.906935 4.8621 BFGS: 274 16:19:06 -190.191610 4.6910 BFGS: 275 16:19:06 -190.461622 4.4597 BFGS: 276 16:19:06 -190.724086 4.2593 BFGS: 277 16:19:06 -190.974320 4.0146 BFGS: 278 16:19:06 -191.213772 3.7790 BFGS: 279 16:19:06 -191.440088 3.5202 BFGS: 280 16:19:06 -191.653710 3.2640 BFGS: 281 16:19:06 -191.852993 2.9907 BFGS: 282 16:19:06 -192.038093 2.7150 BFGS: 283 16:19:07 -192.207535 2.4273 BFGS: 284 16:19:07 -192.361619 2.1365 BFGS: 285 16:19:07 -192.499090 1.8406 BFGS: 286 16:19:07 -192.620809 1.5424 BFGS: 287 16:19:07 -192.725558 1.2439 BFGS: 288 16:19:07 -192.815501 0.9433 BFGS: 289 16:19:07 -192.890154 0.6678 BFGS: 290 16:19:07 -192.953789 0.3872 BFGS: 291 16:19:07 -193.006872 0.4302 BFGS: 292 16:19:07 -193.056465 0.4643 BFGS: 293 16:19:07 -193.104070 0.5024 BFGS: 294 16:19:07 -193.155072 0.5317 BFGS: 295 16:19:07 -193.208284 0.5996 BFGS: 296 16:19:07 -193.269098 0.8626 BFGS: 297 16:19:07 -193.342448 1.1230 BFGS: 298 16:19:07 -193.433933 1.4104 BFGS: 299 16:19:07 -193.548347 1.6636 BFGS: 300 16:19:07 -193.690448 1.9236 BFGS: 301 16:19:07 -193.863969 2.1486 BFGS: 302 16:19:07 -194.071436 2.3939 BFGS: 303 16:19:07 -194.314696 2.5981 BFGS: 304 16:19:08 -194.595941 2.8568 BFGS: 305 16:19:08 -194.918607 3.0412 BFGS: 306 16:19:08 -195.284060 3.3594 BFGS: 307 16:19:08 -195.697981 3.4666 BFGS: 308 16:19:08 -196.173323 4.0492 BFGS: 309 16:19:08 -196.757543 3.5796 BFGS: 310 16:19:08 -197.358663 3.8231 BFGS: 311 16:19:08 -198.160631 4.5195 BFGS: 312 16:19:08 -199.269788 5.6325 BFGS: 313 16:19:08 -200.229317 6.1428 BFGS: 314 16:19:08 -201.444447 7.2049 BFGS: 315 16:19:08 -202.613848 7.8200 BFGS: 316 16:19:08 -204.213062 8.5529 BFGS: 317 16:19:08 -205.908560 9.0962 BFGS: 318 16:19:08 -207.651539 9.6037 BFGS: 319 16:19:08 -209.510840 10.0397 BFGS: 320 16:19:08 -211.518431 10.4757 BFGS: 321 16:19:08 -213.691722 10.8758 BFGS: 322 16:19:08 -216.055691 11.3089 BFGS: 323 16:19:08 -218.626607 11.7480 BFGS: 324 16:19:08 -221.414250 12.2218 BFGS: 325 16:19:08 -224.425104 13.3303 BFGS: 326 16:19:08 -227.661758 14.4760 BFGS: 327 16:19:09 -231.115201 15.5999 BFGS: 328 16:19:09 -234.767794 16.6163 BFGS: 329 16:19:09 -238.586120 17.4050 BFGS: 330 16:19:09 -242.503579 17.8015 BFGS: 331 16:19:09 -246.377195 17.6222 BFGS: 332 16:19:09 -250.051819 16.7487 BFGS: 333 16:19:09 -253.601662 14.9040 BFGS: 334 16:19:09 -256.622906 13.8236 BFGS: 335 16:19:09 -259.408175 12.0031 BFGS: 336 16:19:09 -261.929332 10.7033 BFGS: 337 16:19:09 -264.180473 11.7559 BFGS: 338 16:19:09 -265.834428 12.5808 BFGS: 339 16:19:09 -267.189171 12.8929 BFGS: 340 16:19:09 -268.376031 13.1334 BFGS: 341 16:19:09 -269.489477 13.2973 BFGS: 342 16:19:09 -270.554533 13.4867 BFGS: 343 16:19:09 -271.603722 13.6565 BFGS: 344 16:19:09 -272.626287 13.8017 BFGS: 345 16:19:09 -273.786405 13.3386 BFGS: 346 16:19:09 -274.903113 13.1440 BFGS: 347 16:19:09 -276.033699 13.0988 BFGS: 348 16:19:09 -277.214383 12.9503 BFGS: 349 16:19:10 -278.443923 12.8505 BFGS: 350 16:19:10 -279.730008 12.6790 BFGS: 351 16:19:10 -281.074783 12.5539 BFGS: 352 16:19:10 -282.492135 12.3545 BFGS: 353 16:19:10 -283.983767 12.1968 BFGS: 354 16:19:10 -285.561888 12.0597 BFGS: 355 16:19:10 -287.224724 12.1434 BFGS: 356 16:19:10 -288.979324 12.2090 BFGS: 357 16:19:10 -290.816028 12.2947 BFGS: 358 16:19:10 -292.741618 12.3419 BFGS: 359 16:19:10 -294.756635 12.4432 BFGS: 360 16:19:10 -296.877371 12.3921 BFGS: 361 16:19:10 -298.976907 12.2535 BFGS: 362 16:19:10 -300.976385 11.9985 BFGS: 363 16:19:10 -302.754253 12.8966 BFGS: 364 16:19:10 -304.223500 14.7710 BFGS: 365 16:19:10 -305.356625 16.5042 BFGS: 366 16:19:10 -306.230154 17.8388 BFGS: 367 16:19:10 -306.939875 18.8588 BFGS: 368 16:19:10 -307.568862 19.4917 BFGS: 369 16:19:10 -308.152967 19.9817 BFGS: 370 16:19:11 -308.720672 20.2262 BFGS: 371 16:19:11 -309.275636 20.4540 BFGS: 372 16:19:11 -309.831618 20.5068 BFGS: 373 16:19:11 -310.385090 20.5859 BFGS: 374 16:19:11 -310.945430 20.5401 BFGS: 375 16:19:11 -311.509066 20.5177 BFGS: 376 16:19:11 -312.082214 20.4142 BFGS: 377 16:19:11 -312.662896 20.3197 BFGS: 378 16:19:11 -313.254997 20.1755 BFGS: 379 16:19:11 -313.857949 20.0309 BFGS: 380 16:19:11 -314.474159 19.8513 BFGS: 381 16:19:11 -315.103784 19.6623 BFGS: 382 16:19:11 -315.748437 19.4505 BFGS: 383 16:19:11 -316.408639 19.2238 BFGS: 384 16:19:11 -317.085363 18.9774 BFGS: 385 16:19:11 -317.779182 18.7131 BFGS: 386 16:19:11 -318.490728 18.4286 BFGS: 387 16:19:11 -319.220473 18.1232 BFGS: 388 16:19:11 -319.968918 17.7950 BFGS: 389 16:19:11 -320.736609 17.4422 BFGS: 390 16:19:11 -321.524256 17.0642 BFGS: 391 16:19:11 -322.332646 16.6534 BFGS: 392 16:19:11 -323.162916 16.2093 BFGS: 393 16:19:12 -324.016618 15.7273 BFGS: 394 16:19:12 -324.895192 15.2005 BFGS: 395 16:19:12 -325.800835 14.6242 BFGS: 396 16:19:12 -326.735304 13.9875 BFGS: 397 16:19:12 -327.700794 13.2866 BFGS: 398 16:19:12 -328.698856 12.5027 BFGS: 399 16:19:12 -329.730338 11.6312 BFGS: 400 16:19:12 -330.794964 10.6554 BFGS: 401 16:19:12 -331.889921 9.7694 BFGS: 402 16:19:12 -333.008959 9.8967 BFGS: 403 16:19:12 -334.141275 10.0523 BFGS: 404 16:19:12 -335.202278 10.1978 BFGS: 405 16:19:12 -336.167215 10.3001 BFGS: 406 16:19:12 -337.057572 10.3449 BFGS: 407 16:19:12 -337.893517 10.3260 BFGS: 408 16:19:12 -338.693447 10.2455 BFGS: 409 16:19:12 -339.472152 10.1017 BFGS: 410 16:19:12 -340.243385 9.9042 BFGS: 411 16:19:12 -341.009358 9.6322 BFGS: 412 16:19:12 -341.784671 9.3029 BFGS: 413 16:19:12 -342.551857 8.9346 BFGS: 414 16:19:12 -343.273872 8.7331 BFGS: 415 16:19:12 -343.956991 8.3637 BFGS: 416 16:19:12 -344.605608 8.1559 BFGS: 417 16:19:12 -345.228302 8.7204 BFGS: 418 16:19:12 -345.847106 9.0800 BFGS: 419 16:19:13 -346.525063 9.0570 BFGS: 420 16:19:13 -347.295669 8.2591 BFGS: 421 16:19:13 -347.810056 7.2765 BFGS: 422 16:19:13 -348.215506 6.2538 BFGS: 423 16:19:13 -348.545213 5.2103 BFGS: 424 16:19:13 -348.796745 4.1259 BFGS: 425 16:19:13 -348.977041 3.0468 BFGS: 426 16:19:13 -349.094921 2.7431 BFGS: 427 16:19:13 -349.174161 2.6206 BFGS: 428 16:19:13 -349.228661 2.5638 BFGS: 429 16:19:13 -349.293164 2.4295 BFGS: 430 16:19:13 -349.333647 2.4634 BFGS: 431 16:19:13 -349.353550 2.4351 BFGS: 432 16:19:13 -349.363192 2.5294 BFGS: 433 16:19:13 -349.370246 2.5615 BFGS: 434 16:19:13 -349.373568 2.5926 BFGS: 435 16:19:13 -349.378131 2.6392 BFGS: 436 16:19:13 -349.378843 2.6480 BFGS: 437 16:19:13 -349.379292 2.6547 BFGS: 438 16:19:13 -349.379368 2.6530 BFGS: 439 16:19:13 -349.379847 2.6467 BFGS: 440 16:19:13 -349.380361 2.6409 BFGS: 441 16:19:13 -349.382910 2.6222 BFGS: 442 16:19:13 -349.387894 2.5970 BFGS: 443 16:19:13 -349.403114 2.5422 BFGS: 444 16:19:14 -349.439777 2.5504 BFGS: 445 16:19:14 -349.505030 3.2094 BFGS: 446 16:19:14 -349.577883 3.6069 BFGS: 447 16:19:14 -349.657548 3.8510 BFGS: 448 16:19:14 -349.742164 3.9960 BFGS: 449 16:19:14 -349.830160 4.0719 BFGS: 450 16:19:14 -349.920288 4.0942 BFGS: 451 16:19:14 -350.011485 4.0749 BFGS: 452 16:19:14 -350.102839 4.0221 BFGS: 453 16:19:14 -350.193546 3.9421 BFGS: 454 16:19:14 -350.282898 3.8401 BFGS: 455 16:19:14 -350.370289 3.7204 BFGS: 456 16:19:14 -350.455208 3.5867 BFGS: 457 16:19:14 -350.537241 3.4423 BFGS: 458 16:19:14 -350.616075 3.2893 BFGS: 459 16:19:14 -350.691458 3.1324 BFGS: 460 16:19:14 -350.763300 2.9713 BFGS: 461 16:19:14 -350.831418 2.8087 BFGS: 462 16:19:14 -350.895821 2.6458 BFGS: 463 16:19:14 -350.956512 2.4837 BFGS: 464 16:19:14 -351.013534 2.3236 BFGS: 465 16:19:14 -351.066953 2.1663 BFGS: 466 16:19:14 -351.116852 2.0124 BFGS: 467 16:19:14 -351.163327 1.8623 BFGS: 468 16:19:14 -351.206488 1.7165 BFGS: 469 16:19:14 -351.246453 1.5755 BFGS: 470 16:19:14 -351.283335 1.4389 BFGS: 471 16:19:15 -351.317242 1.3069 BFGS: 472 16:19:15 -351.348279 1.1796 BFGS: 473 16:19:15 -351.376577 1.0575 BFGS: 474 16:19:15 -351.402251 0.9406 BFGS: 475 16:19:15 -351.425402 0.8290 BFGS: 476 16:19:15 -351.446112 0.7218 BFGS: 477 16:19:15 -351.464477 0.6194 BFGS: 478 16:19:15 -351.480616 0.5218 BFGS: 479 16:19:15 -351.494591 0.4294 BFGS: 480 16:19:15 -351.506505 0.4052 BFGS: 481 16:19:15 -351.516442 0.3967 BFGS: 482 16:19:15 -351.524490 0.3886 BFGS: 483 16:19:15 -351.530739 0.3812 BFGS: 484 16:19:15 -351.535308 0.3742 BFGS: 485 16:19:15 -351.538309 0.3683 BFGS: 486 16:19:15 -351.539835 0.3638 BFGS: 487 16:19:15 -351.540175 0.3627 BFGS: 488 16:19:15 -351.540318 0.3630 BFGS: 489 16:19:15 -351.540530 0.3651 BFGS: 490 16:19:15 -351.540622 0.3673 BFGS: 491 16:19:15 -351.540684 0.3698 BFGS: 492 16:19:15 -351.540707 0.3708 BFGS: 493 16:19:15 -351.540718 0.3723 BFGS: 494 16:19:15 -351.540719 0.3725 BFGS: 495 16:19:15 -351.540730 0.3744 BFGS: 496 16:19:15 -351.540740 0.3756 BFGS: 497 16:19:15 -351.540776 0.3785 BFGS: 498 16:19:15 -351.540852 0.3824 BFGS: 499 16:19:16 -351.541060 0.3890 BFGS: 500 16:19:16 -351.541589 0.3993 BFGS: 501 16:19:16 -351.542982 0.4785 BFGS: 502 16:19:16 -351.546620 0.7493 BFGS: 503 16:19:16 -351.556228 1.1903 BFGS: 504 16:19:16 -351.567818 1.4820 BFGS: 505 16:19:16 -351.580898 1.6869 BFGS: 506 16:19:16 -351.595097 1.8452 BFGS: 507 16:19:16 -351.610052 1.9788 BFGS: 508 16:19:16 -351.625565 2.0950 BFGS: 509 16:19:16 -351.641530 2.2008 BFGS: 510 16:19:16 -351.658360 2.2885 BFGS: 511 16:19:16 -351.674358 2.3858 BFGS: 512 16:19:16 -351.689980 2.4866 BFGS: 513 16:19:16 -351.705125 2.5898 BFGS: 514 16:19:16 -351.719650 2.6977 BFGS: 515 16:19:16 -351.733479 2.8076 BFGS: 516 16:19:16 -351.746587 2.9174 BFGS: 517 16:19:16 -351.759113 3.0220 BFGS: 518 16:19:16 -351.771327 3.1183 BFGS: 519 16:19:16 -351.783342 3.2101 BFGS: 520 16:19:16 -351.795236 3.2992 BFGS: 521 16:19:16 -351.806985 3.3880 BFGS: 522 16:19:16 -351.818593 3.4764 BFGS: 523 16:19:16 -351.829831 3.5704 BFGS: 524 16:19:16 -351.841153 3.6557 BFGS: 525 16:19:17 -351.852405 3.7420 BFGS: 526 16:19:17 -351.863561 3.8282 BFGS: 527 16:19:17 -351.874663 3.9137 BFGS: 528 16:19:17 -351.885215 4.0094 BFGS: 529 16:19:17 -351.896172 4.0898 BFGS: 530 16:19:17 -351.906548 4.1845 BFGS: 531 16:19:17 -351.917277 4.2667 BFGS: 532 16:19:17 -351.928096 4.3491 BFGS: 533 16:19:17 -351.938914 4.4319 BFGS: 534 16:19:17 -351.949749 4.5138 BFGS: 535 16:19:17 -351.960602 4.5948 BFGS: 536 16:19:17 -351.971507 4.6745 BFGS: 537 16:19:17 -351.981782 4.7620 BFGS: 538 16:19:17 -351.992581 4.8380 BFGS: 539 16:19:17 -352.003616 4.9133 BFGS: 540 16:19:17 -352.014642 4.9909 BFGS: 541 16:19:17 -352.025309 5.0706 BFGS: 542 16:19:17 -352.036418 5.1440 BFGS: 543 16:19:17 -352.047811 5.2156 BFGS: 544 16:19:17 -352.059420 5.2859 BFGS: 545 16:19:17 -352.071240 5.3547 BFGS: 546 16:19:17 -352.083284 5.4220 BFGS: 547 16:19:17 -352.095263 5.4899 BFGS: 548 16:19:17 -352.107545 5.5543 BFGS: 549 16:19:17 -352.120086 5.6164 BFGS: 550 16:19:17 -352.132810 5.6770 BFGS: 551 16:19:18 -352.145786 5.7356 BFGS: 552 16:19:18 -352.159021 5.7923 BFGS: 553 16:19:18 -352.172475 5.8471 BFGS: 554 16:19:18 -352.186245 5.8992 BFGS: 555 16:19:18 -352.200051 5.9509 BFGS: 556 16:19:18 -352.213973 5.9997 BFGS: 557 16:19:18 -352.228266 6.0468 BFGS: 558 16:19:18 -352.242882 6.0917 BFGS: 559 16:19:18 -352.257806 6.1344 BFGS: 560 16:19:18 -352.273062 6.1748 BFGS: 561 16:19:18 -352.288111 6.2128 BFGS: 562 16:19:18 -352.303687 6.2490 BFGS: 563 16:19:18 -352.319616 6.2837 BFGS: 564 16:19:18 -352.335599 6.3148 BFGS: 565 16:19:18 -352.352085 6.3430 BFGS: 566 16:19:18 -352.368651 6.3697 BFGS: 567 16:19:18 -352.385679 6.3941 BFGS: 568 16:19:18 -352.403024 6.4162 BFGS: 569 16:19:18 -352.420687 6.4356 BFGS: 570 16:19:18 -352.438653 6.4523 BFGS: 571 16:19:18 -352.456913 6.4656 BFGS: 572 16:19:18 -352.475267 6.4763 BFGS: 573 16:19:18 -352.494068 6.4844 BFGS: 574 16:19:18 -352.513175 6.4900 BFGS: 575 16:19:18 -352.532262 6.4913 BFGS: 576 16:19:19 -352.551874 6.4905 BFGS: 577 16:19:19 -352.571741 6.4875 BFGS: 578 16:19:19 -352.591866 6.4813 BFGS: 579 16:19:19 -352.612268 6.4720 BFGS: 580 16:19:19 -352.632923 6.4596 BFGS: 581 16:19:19 -352.653905 6.4438 BFGS: 582 16:19:19 -352.674742 6.4243 BFGS: 583 16:19:19 -352.696109 6.4015 BFGS: 584 16:19:19 -352.717603 6.3759 BFGS: 585 16:19:19 -352.739409 6.3464 BFGS: 586 16:19:19 -352.761032 6.3119 BFGS: 587 16:19:19 -352.783220 6.2741 BFGS: 588 16:19:19 -352.805464 6.2346 BFGS: 589 16:19:19 -352.827742 6.1888 BFGS: 590 16:19:19 -352.850329 6.1398 BFGS: 591 16:19:19 -352.873022 6.0871 BFGS: 592 16:19:19 -352.895929 6.0298 BFGS: 593 16:19:19 -352.918540 5.9680 BFGS: 594 16:19:19 -352.941573 5.9012 BFGS: 595 16:19:19 -352.964487 5.8308 BFGS: 596 16:19:19 -352.987606 5.7545 BFGS: 597 16:19:19 -353.010536 5.6741 BFGS: 598 16:19:19 -353.033622 5.5874 BFGS: 599 16:19:19 -353.056417 5.4964 BFGS: 600 16:19:20 -353.079323 5.3985 BFGS: 601 16:19:20 -353.101843 5.2964 BFGS: 602 16:19:20 -353.124474 5.1867 BFGS: 603 16:19:20 -353.146372 5.0731 BFGS: 604 16:19:20 -353.168646 4.9499 BFGS: 605 16:19:20 -353.189754 4.8249 BFGS: 606 16:19:20 -353.211397 4.6872 BFGS: 607 16:19:20 -353.231877 4.5506 BFGS: 608 16:19:20 -353.252624 4.3984 BFGS: 609 16:19:20 -353.272055 4.2472 BFGS: 610 16:19:20 -353.291716 4.0797 BFGS: 611 16:19:20 -353.309835 3.9140 BFGS: 612 16:19:20 -353.327920 3.7307 BFGS: 613 16:19:20 -353.344424 3.5486 BFGS: 614 16:19:20 -353.360579 3.3486 BFGS: 615 16:19:20 -353.375071 3.1488 BFGS: 616 16:19:20 -353.388859 2.9305 BFGS: 617 16:19:20 -353.400863 2.7119 BFGS: 618 16:19:20 -353.411770 2.4732 BFGS: 619 16:19:20 -353.420730 2.2340 BFGS: 620 16:19:20 -353.427680 1.9929 BFGS: 621 16:19:20 -353.432788 1.7498 BFGS: 622 16:19:20 -353.435723 1.5336 BFGS: 623 16:19:20 -353.437277 1.3270 BFGS: 624 16:19:21 -353.437737 1.2726 BFGS: 625 16:19:21 -353.438107 1.2583 BFGS: 626 16:19:21 -353.438274 1.2859 BFGS: 627 16:19:21 -353.438369 1.3121 BFGS: 628 16:19:21 -353.438409 1.3214 BFGS: 629 16:19:21 -353.438428 1.3258 BFGS: 630 16:19:21 -353.438432 1.3235 BFGS: 631 16:19:21 -353.438445 1.3113 BFGS: 632 16:19:21 -353.438455 1.3031 BFGS: 633 16:19:21 -353.438497 1.2791 BFGS: 634 16:19:21 -353.438585 1.2465 BFGS: 635 16:19:21 -353.438830 1.1898 BFGS: 636 16:19:21 -353.439447 1.1032 BFGS: 637 16:19:21 -353.441068 0.9717 BFGS: 638 16:19:21 -353.445223 0.8023 BFGS: 639 16:19:21 -353.451532 0.7194 BFGS: 640 16:19:21 -353.458060 0.7026 BFGS: 641 16:19:21 -353.464854 0.7038 BFGS: 642 16:19:21 -353.471926 0.7081 BFGS: 643 16:19:21 -353.479244 0.7102 BFGS: 644 16:19:21 -353.486730 0.7083 BFGS: 645 16:19:21 -353.494347 0.7006 BFGS: 646 16:19:21 -353.501994 0.6866 BFGS: 647 16:19:21 -353.509553 0.6661 BFGS: 648 16:19:21 -353.516982 0.6385 BFGS: 649 16:19:22 -353.524135 0.6033 BFGS: 650 16:19:22 -353.530899 0.5604 BFGS: 651 16:19:22 -353.537140 0.5090 BFGS: 652 16:19:22 -353.542714 0.4484 BFGS: 653 16:19:22 -353.547475 0.3775 BFGS: 654 16:19:22 -353.551271 0.2954 BFGS: 655 16:19:22 -353.553824 0.2041 BFGS: 656 16:19:22 -353.555095 0.0987 BFGS: 657 16:19:22 -353.555210 0.0446 BFGS: 658 16:19:22 -353.555224 0.0272 BFGS: 659 16:19:22 -353.555233 0.0020 BFGS: 660 16:19:22 -353.555233 0.0005 BFGS: 661 16:19:22 -353.555233 0.0001 BFGS: 662 16:19:22 -353.555233 0.0000 BFGS: 663 16:19:22 -353.555233 0.0000 BFGS: 664 16:19:22 -353.555233 0.0000 BFGS: 665 16:19:22 -353.555233 0.0000 BFGS: 666 16:19:22 -353.555233 0.0000 BFGS: 667 16:19:22 -353.555233 0.0000 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