element(s): ['Mg', 'O'] AFLOW prototype label: AB_mC48_15_3f_3f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.1321', '0.5764765', '0.37538081', '89.7107', '0.77860884', '0.60204992', '0.42335598', '0.93372104', '0.89586171', '0.42462203', '0.83747284', '0.7786032', '0.92296865', '0.93271567', '0.89215589', '0.070703329', '0.78050399', '0.59890593', '0.073470851', '0.84022153', '0.77644277', '0.57303582'] 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 = [[0.72139116 0.10204992 0.57664402] [0.56627896 0.39586171 0.57537797] [0.66252716 0.2786032 0.07703135] [0.56728433 0.39215589 0.92929667] [0.71949601 0.09890593 0.92652915] [0.65977847 0.27644277 0.42696418]] spacegroup = 15 cell = [[15.1321, 0, 0], [0, 8.7233, 0], [0.028681062049032, 0, 5.6802275910988]] ========================================= Step Time Energy fmax BFGS: 0 16:10:46 -75.713914 1.7827 BFGS: 1 16:10:46 -76.605831 1.1011 BFGS: 2 16:10:47 -76.892034 0.9753 BFGS: 3 16:10:47 -77.062830 0.9589 BFGS: 4 16:10:47 -77.140217 0.9462 BFGS: 5 16:10:47 -77.292264 0.9055 BFGS: 6 16:10:47 -77.444504 0.8592 BFGS: 7 16:10:47 -77.598813 0.8099 BFGS: 8 16:10:47 -77.755271 0.7589 BFGS: 9 16:10:47 -77.913608 0.7056 BFGS: 10 16:10:47 -78.073520 0.7395 BFGS: 11 16:10:47 -78.234791 0.7760 BFGS: 12 16:10:47 -78.397123 0.8092 BFGS: 13 16:10:47 -78.560342 0.8395 BFGS: 14 16:10:48 -78.724157 0.8673 BFGS: 15 16:10:48 -78.888346 0.8933 BFGS: 16 16:10:48 -79.052499 0.9165 BFGS: 17 16:10:48 -79.216343 0.9373 BFGS: 18 16:10:48 -79.379602 0.9558 BFGS: 19 16:10:48 -79.541984 0.9723 BFGS: 20 16:10:48 -79.703209 0.9859 BFGS: 21 16:10:48 -79.863020 0.9971 BFGS: 22 16:10:48 -80.021171 1.0062 BFGS: 23 16:10:48 -80.177477 1.0124 BFGS: 24 16:10:49 -80.331790 1.0163 BFGS: 25 16:10:49 -80.484048 1.0217 BFGS: 26 16:10:49 -80.634265 1.0287 BFGS: 27 16:10:49 -80.782549 1.0339 BFGS: 28 16:10:49 -80.929264 1.0381 BFGS: 29 16:10:49 -81.074460 1.0500 BFGS: 30 16:10:49 -81.218764 1.1210 BFGS: 31 16:10:49 -81.362760 1.1919 BFGS: 32 16:10:49 -81.507188 1.2628 BFGS: 33 16:10:49 -81.652743 1.3341 BFGS: 34 16:10:49 -81.800395 1.4055 BFGS: 35 16:10:49 -81.950994 1.4775 BFGS: 36 16:10:49 -82.105455 1.5498 BFGS: 37 16:10:50 -82.264333 1.6223 BFGS: 38 16:10:50 -82.427722 1.6950 BFGS: 39 16:10:50 -82.671974 1.7741 BFGS: 40 16:10:50 -83.013206 1.8607 BFGS: 41 16:10:50 -83.585984 1.9641 BFGS: 42 16:10:50 -84.551154 2.0857 BFGS: 43 16:10:50 -85.957732 2.3566 BFGS: 44 16:10:50 -88.104470 3.4813 BFGS: 45 16:10:50 -91.096077 5.1321 BFGS: 46 16:10:50 -95.183312 7.2908 BFGS: 47 16:10:50 -100.521770 9.3934 BFGS: 48 16:10:51 -106.767676 8.6966 BFGS: 49 16:10:51 -109.302678 8.6183 BFGS: 50 16:10:51 -112.914579 5.7981 BFGS: 51 16:10:51 -112.998819 15.4990 BFGS: 52 16:10:51 -114.606866 2.9913 BFGS: 53 16:10:51 -115.197733 2.1584 BFGS: 54 16:10:51 -116.208160 2.1005 BFGS: 55 16:10:51 -116.974785 2.6922 BFGS: 56 16:10:51 -117.622292 2.7591 BFGS: 57 16:10:51 -118.222036 2.4802 BFGS: 58 16:10:51 -118.847647 2.2381 BFGS: 59 16:10:51 -119.508468 2.2776 BFGS: 60 16:10:51 -120.056878 2.9101 BFGS: 61 16:10:52 -121.978501 3.2601 BFGS: 62 16:10:52 -124.745243 4.5258 BFGS: 63 16:10:52 -128.441371 6.1889 BFGS: 64 16:10:52 -133.231111 8.1598 BFGS: 65 16:10:52 -139.131468 9.9976 BFGS: 66 16:10:52 -145.581138 10.2835 BFGS: 67 16:10:52 -150.506518 6.0582 BFGS: 68 16:10:52 -151.642718 9.9719 BFGS: 69 16:10:52 -152.935435 3.4187 BFGS: 70 16:10:52 -153.416059 2.1426 BFGS: 71 16:10:52 -153.788272 2.0671 BFGS: 72 16:10:52 -154.158351 2.0732 BFGS: 73 16:10:52 -154.536585 2.4119 BFGS: 74 16:10:52 -154.901450 2.7436 BFGS: 75 16:10:52 -155.361787 2.7521 BFGS: 76 16:10:52 -156.053771 2.4106 BFGS: 77 16:10:52 -157.044845 2.6666 BFGS: 78 16:10:52 -158.266111 3.0125 BFGS: 79 16:10:53 -159.643306 3.3792 BFGS: 80 16:10:53 -161.058935 3.7236 BFGS: 81 16:10:53 -162.340085 3.9939 BFGS: 82 16:10:53 -163.384591 4.1670 BFGS: 83 16:10:53 -164.203991 4.2598 BFGS: 84 16:10:53 -164.862028 4.3031 BFGS: 85 16:10:53 -165.416187 4.3194 BFGS: 86 16:10:53 -165.904524 4.3219 BFGS: 87 16:10:53 -166.349953 4.3173 BFGS: 88 16:10:53 -166.766170 4.3091 BFGS: 89 16:10:53 -167.161586 4.2990 BFGS: 90 16:10:53 -167.541595 4.2888 BFGS: 91 16:10:53 -167.909716 4.2773 BFGS: 92 16:10:53 -168.268514 4.2673 BFGS: 93 16:10:53 -168.619971 4.2561 BFGS: 94 16:10:53 -168.964742 4.2440 BFGS: 95 16:10:53 -169.303850 4.2323 BFGS: 96 16:10:53 -169.637973 4.2201 BFGS: 97 16:10:53 -169.967728 4.2080 BFGS: 98 16:10:54 -170.293623 4.1959 BFGS: 99 16:10:54 -170.615966 4.1833 BFGS: 100 16:10:54 -170.935082 4.1708 BFGS: 101 16:10:54 -171.251266 4.1579 BFGS: 102 16:10:54 -171.564740 4.1447 BFGS: 103 16:10:54 -171.875718 4.1316 BFGS: 104 16:10:54 -172.184359 4.1178 BFGS: 105 16:10:54 -172.490880 4.1039 BFGS: 106 16:10:54 -172.795734 4.0901 BFGS: 107 16:10:54 -173.098676 4.0768 BFGS: 108 16:10:54 -173.399996 4.0616 BFGS: 109 16:10:54 -173.699797 4.0464 BFGS: 110 16:10:54 -173.998233 4.0311 BFGS: 111 16:10:54 -174.295596 4.0174 BFGS: 112 16:10:54 -174.591815 4.0007 BFGS: 113 16:10:54 -174.887022 3.9843 BFGS: 114 16:10:54 -175.181282 3.9669 BFGS: 115 16:10:54 -175.474700 3.9499 BFGS: 116 16:10:54 -175.767356 3.9318 BFGS: 117 16:10:54 -176.059321 3.9134 BFGS: 118 16:10:54 -176.350668 3.8945 BFGS: 119 16:10:54 -176.641470 3.8757 BFGS: 120 16:10:54 -176.931802 3.8559 BFGS: 121 16:10:55 -177.221773 3.8356 BFGS: 122 16:10:55 -177.511371 3.8150 BFGS: 123 16:10:55 -177.800669 3.7936 BFGS: 124 16:10:55 -178.089724 3.7720 BFGS: 125 16:10:55 -178.378588 3.7496 BFGS: 126 16:10:55 -178.667287 3.7268 BFGS: 127 16:10:55 -178.955859 3.7034 BFGS: 128 16:10:55 -179.244332 3.6795 BFGS: 129 16:10:55 -179.532737 3.6550 BFGS: 130 16:10:55 -179.821085 3.6300 BFGS: 131 16:10:55 -180.109425 3.6049 BFGS: 132 16:10:55 -180.397854 3.5790 BFGS: 133 16:10:55 -180.686295 3.5518 BFGS: 134 16:10:55 -180.974727 3.5251 BFGS: 135 16:10:55 -181.263157 3.4984 BFGS: 136 16:10:55 -181.551589 3.4696 BFGS: 137 16:10:55 -181.840094 3.4395 BFGS: 138 16:10:55 -182.128502 3.4105 BFGS: 139 16:10:55 -182.416969 3.3784 BFGS: 140 16:10:55 -182.705274 3.3488 BFGS: 141 16:10:55 -182.993598 3.3147 BFGS: 142 16:10:55 -183.281599 3.2840 BFGS: 143 16:10:56 -183.569563 3.2488 BFGS: 144 16:10:56 -183.857124 3.2160 BFGS: 145 16:10:56 -184.144514 3.1799 BFGS: 146 16:10:56 -184.431460 3.1453 BFGS: 147 16:10:56 -184.718105 3.1084 BFGS: 148 16:10:56 -185.004283 3.0719 BFGS: 149 16:10:56 -185.290047 3.0338 BFGS: 150 16:10:56 -185.575271 2.9958 BFGS: 151 16:10:56 -185.860040 2.9567 BFGS: 152 16:10:56 -186.144221 2.9174 BFGS: 153 16:10:56 -186.427840 2.8772 BFGS: 154 16:10:56 -186.710813 2.8367 BFGS: 155 16:10:56 -186.993219 2.7957 BFGS: 156 16:10:56 -187.275014 2.7550 BFGS: 157 16:10:56 -187.556331 2.7133 BFGS: 158 16:10:56 -187.837115 2.6713 BFGS: 159 16:10:56 -188.117534 2.6299 BFGS: 160 16:10:56 -188.397514 2.5876 BFGS: 161 16:10:56 -188.677294 2.5458 BFGS: 162 16:10:56 -188.956857 2.5040 BFGS: 163 16:10:56 -189.236464 2.4628 BFGS: 164 16:10:56 -189.516025 2.4213 BFGS: 165 16:10:56 -189.795843 2.3815 BFGS: 166 16:10:57 -190.075824 2.3413 BFGS: 167 16:10:57 -190.356272 2.3027 BFGS: 168 16:10:57 -190.637079 2.2643 BFGS: 169 16:10:57 -190.918545 2.2279 BFGS: 170 16:10:57 -191.200610 2.1926 BFGS: 171 16:10:57 -191.483459 2.1586 BFGS: 172 16:10:57 -191.767024 2.1255 BFGS: 173 16:10:57 -192.051420 2.0945 BFGS: 174 16:10:57 -192.336567 2.0650 BFGS: 175 16:10:57 -192.622269 2.0372 BFGS: 176 16:10:57 -192.908298 2.0103 BFGS: 177 16:10:57 -193.194236 1.9848 BFGS: 178 16:10:57 -193.479921 1.9607 BFGS: 179 16:10:57 -193.765429 1.9392 BFGS: 180 16:10:57 -194.050468 1.9306 BFGS: 181 16:10:57 -194.335036 1.9292 BFGS: 182 16:10:57 -194.618875 1.9283 BFGS: 183 16:10:57 -194.901857 1.9267 BFGS: 184 16:10:57 -195.183857 1.9253 BFGS: 185 16:10:57 -195.464790 1.9236 BFGS: 186 16:10:57 -195.744560 1.9218 BFGS: 187 16:10:57 -196.023124 1.9199 BFGS: 188 16:10:57 -196.300440 1.9185 BFGS: 189 16:10:57 -196.576494 1.9165 BFGS: 190 16:10:57 -196.851247 1.9145 BFGS: 191 16:10:58 -197.124702 1.9128 BFGS: 192 16:10:58 -197.396849 1.9107 BFGS: 193 16:10:58 -197.667765 1.9095 BFGS: 194 16:10:58 -197.937511 1.9073 BFGS: 195 16:10:58 -198.205988 1.9052 BFGS: 196 16:10:58 -198.473310 1.9031 BFGS: 197 16:10:58 -198.739494 1.9010 BFGS: 198 16:10:58 -199.004650 1.8989 BFGS: 199 16:10:58 -199.268839 1.9288 BFGS: 200 16:10:58 -199.532067 1.9668 BFGS: 201 16:10:58 -199.795149 2.0152 BFGS: 202 16:10:58 -200.057361 2.0516 BFGS: 203 16:10:58 -200.318873 2.0821 BFGS: 204 16:10:58 -200.579846 2.1113 BFGS: 205 16:10:58 -200.840221 2.1370 BFGS: 206 16:10:58 -201.100156 2.1599 BFGS: 207 16:10:58 -201.359710 2.1801 BFGS: 208 16:10:58 -201.618949 2.1970 BFGS: 209 16:10:58 -201.877951 2.2117 BFGS: 210 16:10:58 -202.136817 2.2221 BFGS: 211 16:10:58 -202.395610 2.2300 BFGS: 212 16:10:59 -202.654406 2.2340 BFGS: 213 16:10:59 -202.913274 2.2351 BFGS: 214 16:10:59 -203.172284 2.2324 BFGS: 215 16:10:59 -203.431510 2.2268 BFGS: 216 16:10:59 -203.691046 2.2181 BFGS: 217 16:10:59 -203.951130 2.2057 BFGS: 218 16:10:59 -204.211565 2.1912 BFGS: 219 16:10:59 -204.472487 2.1748 BFGS: 220 16:10:59 -204.733907 2.1519 BFGS: 221 16:10:59 -204.995864 2.1279 BFGS: 222 16:10:59 -205.258395 2.0989 BFGS: 223 16:10:59 -205.521554 2.0686 BFGS: 224 16:10:59 -205.785377 2.0341 BFGS: 225 16:10:59 -206.049916 1.9979 BFGS: 226 16:10:59 -206.315271 1.9581 BFGS: 227 16:10:59 -206.581438 1.9280 BFGS: 228 16:10:59 -206.848438 1.9327 BFGS: 229 16:10:59 -207.116564 1.9380 BFGS: 230 16:10:59 -207.385665 1.9430 BFGS: 231 16:10:59 -207.655464 1.9483 BFGS: 232 16:10:59 -207.926318 1.9530 BFGS: 233 16:11:00 -208.198047 1.9582 BFGS: 234 16:11:00 -208.470850 1.9633 BFGS: 235 16:11:00 -208.744590 1.9685 BFGS: 236 16:11:00 -209.019382 1.9734 BFGS: 237 16:11:00 -209.295175 1.9784 BFGS: 238 16:11:00 -209.572089 1.9841 BFGS: 239 16:11:00 -209.849961 1.9889 BFGS: 240 16:11:00 -210.128954 1.9943 BFGS: 241 16:11:00 -210.409024 1.9992 BFGS: 242 16:11:00 -210.690141 2.0036 BFGS: 243 16:11:00 -210.972380 2.0099 BFGS: 244 16:11:00 -211.255914 2.0133 BFGS: 245 16:11:00 -211.540156 2.0169 BFGS: 246 16:11:00 -211.825473 2.0197 BFGS: 247 16:11:00 -212.111576 2.0224 BFGS: 248 16:11:00 -212.398574 2.0243 BFGS: 249 16:11:00 -212.683787 2.0261 BFGS: 250 16:11:00 -212.967296 2.0270 BFGS: 251 16:11:00 -213.248765 2.0278 BFGS: 252 16:11:00 -213.528171 2.0278 BFGS: 253 16:11:00 -213.805415 2.0289 BFGS: 254 16:11:00 -214.079875 2.0564 BFGS: 255 16:11:01 -214.351939 2.0865 BFGS: 256 16:11:01 -214.620956 2.1146 BFGS: 257 16:11:01 -214.887879 2.1416 BFGS: 258 16:11:01 -215.151292 2.1672 BFGS: 259 16:11:01 -215.411623 2.1920 BFGS: 260 16:11:01 -215.668260 2.2147 BFGS: 261 16:11:01 -215.921465 2.2370 BFGS: 262 16:11:01 -216.170711 2.2570 BFGS: 263 16:11:01 -216.416380 2.2774 BFGS: 264 16:11:01 -216.657937 2.2948 BFGS: 265 16:11:01 -216.895751 2.3128 BFGS: 266 16:11:01 -217.129423 2.3275 BFGS: 267 16:11:01 -217.359483 2.3435 BFGS: 268 16:11:01 -217.585349 2.3554 BFGS: 269 16:11:01 -217.807793 2.3689 BFGS: 270 16:11:01 -218.026205 2.3776 BFGS: 271 16:11:01 -218.241353 2.3885 BFGS: 272 16:11:02 -218.452622 2.3943 BFGS: 273 16:11:02 -218.660905 2.4024 BFGS: 274 16:11:02 -218.865453 2.4042 BFGS: 275 16:11:02 -219.067193 2.4080 BFGS: 276 16:11:02 -219.265447 2.4061 BFGS: 277 16:11:02 -219.461078 2.4049 BFGS: 278 16:11:02 -219.653413 2.4075 BFGS: 279 16:11:02 -219.843271 2.4140 BFGS: 280 16:11:02 -220.029988 2.4096 BFGS: 281 16:11:02 -220.214332 2.4002 BFGS: 282 16:11:02 -220.395641 2.3804 BFGS: 283 16:11:02 -220.574670 2.3537 BFGS: 284 16:11:02 -220.750823 2.3168 BFGS: 285 16:11:02 -220.924784 2.2730 BFGS: 286 16:11:02 -221.096054 2.2395 BFGS: 287 16:11:02 -221.265244 2.2047 BFGS: 288 16:11:02 -221.431984 2.1649 BFGS: 289 16:11:02 -221.596886 2.1225 BFGS: 290 16:11:02 -221.759631 2.0761 BFGS: 291 16:11:02 -221.920809 2.0274 BFGS: 292 16:11:03 -222.080192 1.9755 BFGS: 293 16:11:03 -222.238459 1.9218 BFGS: 294 16:11:03 -222.395301 1.8658 BFGS: 295 16:11:03 -222.551380 1.8079 BFGS: 296 16:11:03 -222.706364 1.7487 BFGS: 297 16:11:03 -222.860881 1.6879 BFGS: 298 16:11:03 -223.014544 1.6263 BFGS: 299 16:11:03 -223.167869 1.5634 BFGS: 300 16:11:03 -223.320411 1.5003 BFGS: 301 16:11:03 -223.472386 1.4361 BFGS: 302 16:11:03 -223.623348 1.3716 BFGS: 303 16:11:03 -223.773526 1.3060 BFGS: 304 16:11:03 -223.922185 1.2397 BFGS: 305 16:11:03 -224.069356 1.1717 BFGS: 306 16:11:03 -224.214065 1.1033 BFGS: 307 16:11:03 -224.356311 1.0329 BFGS: 308 16:11:03 -224.495015 0.9976 BFGS: 309 16:11:03 -224.630107 0.9940 BFGS: 310 16:11:04 -224.760382 0.9882 BFGS: 311 16:11:04 -224.885729 0.9843 BFGS: 312 16:11:04 -225.005214 0.9785 BFGS: 313 16:11:04 -225.118817 0.9744 BFGS: 314 16:11:04 -225.225599 0.9690 BFGS: 315 16:11:04 -225.325803 0.9660 BFGS: 316 16:11:04 -225.418702 0.9616 BFGS: 317 16:11:04 -225.504665 0.9596 BFGS: 318 16:11:04 -225.583276 0.9565 BFGS: 319 16:11:04 -225.655094 0.9547 BFGS: 320 16:11:04 -225.720071 0.9513 BFGS: 321 16:11:04 -225.778566 0.9494 BFGS: 322 16:11:05 -225.831127 0.9437 BFGS: 323 16:11:05 -225.878897 0.9390 BFGS: 324 16:11:05 -225.922551 0.9295 BFGS: 325 16:11:05 -225.963794 0.9190 BFGS: 326 16:11:05 -226.003758 0.9029 BFGS: 327 16:11:05 -226.044542 0.8849 BFGS: 328 16:11:05 -226.084727 0.8617 BFGS: 329 16:11:05 -226.123708 0.8392 BFGS: 330 16:11:05 -226.163167 0.8154 BFGS: 331 16:11:05 -226.203535 0.7917 BFGS: 332 16:11:05 -226.245153 0.7677 BFGS: 333 16:11:05 -226.287906 0.7448 BFGS: 334 16:11:05 -226.331753 0.7223 BFGS: 335 16:11:05 -226.376484 0.7011 BFGS: 336 16:11:05 -226.421976 0.6806 BFGS: 337 16:11:05 -226.468036 0.6614 BFGS: 338 16:11:05 -226.514551 0.6430 BFGS: 339 16:11:05 -226.561368 0.6260 BFGS: 340 16:11:05 -226.608429 0.6100 BFGS: 341 16:11:05 -226.655597 0.5951 BFGS: 342 16:11:05 -226.702855 0.5932 BFGS: 343 16:11:06 -226.750139 0.6022 BFGS: 344 16:11:06 -226.797437 0.6105 BFGS: 345 16:11:06 -226.844650 0.6184 BFGS: 346 16:11:06 -226.891824 0.6253 BFGS: 347 16:11:06 -226.938819 0.6336 BFGS: 348 16:11:06 -226.985809 0.6411 BFGS: 349 16:11:06 -227.032723 0.6488 BFGS: 350 16:11:06 -227.079613 0.6569 BFGS: 351 16:11:06 -227.126433 0.6652 BFGS: 352 16:11:06 -227.173173 0.6736 BFGS: 353 16:11:06 -227.219884 0.6825 BFGS: 354 16:11:06 -227.266557 0.6916 BFGS: 355 16:11:06 -227.313186 0.7014 BFGS: 356 16:11:06 -227.359777 0.7152 BFGS: 357 16:11:06 -227.406326 0.7420 BFGS: 358 16:11:06 -227.452840 0.7685 BFGS: 359 16:11:06 -227.499245 0.7948 BFGS: 360 16:11:06 -227.545657 0.8205 BFGS: 361 16:11:06 -227.592092 0.8460 BFGS: 362 16:11:06 -227.638499 0.8710 BFGS: 363 16:11:06 -227.684904 0.8956 BFGS: 364 16:11:06 -227.731264 0.9274 BFGS: 365 16:11:07 -227.777658 0.9663 BFGS: 366 16:11:07 -227.823909 1.0060 BFGS: 367 16:11:07 -227.870080 1.0464 BFGS: 368 16:11:07 -227.916250 1.0880 BFGS: 369 16:11:07 -227.962428 1.1302 BFGS: 370 16:11:07 -228.008532 1.1735 BFGS: 371 16:11:07 -228.054647 1.2166 BFGS: 372 16:11:07 -228.100669 1.2612 BFGS: 373 16:11:07 -228.146690 1.3050 BFGS: 374 16:11:07 -228.192670 1.3503 BFGS: 375 16:11:07 -228.238634 1.3946 BFGS: 376 16:11:07 -228.284502 1.4404 BFGS: 377 16:11:07 -228.330463 1.4853 BFGS: 378 16:11:07 -228.376205 1.5305 BFGS: 379 16:11:07 -228.421908 1.5763 BFGS: 380 16:11:07 -228.467561 1.6223 BFGS: 381 16:11:07 -228.513181 1.6675 BFGS: 382 16:11:07 -228.558748 1.7128 BFGS: 383 16:11:07 -228.604290 1.7572 BFGS: 384 16:11:07 -228.649721 1.8015 BFGS: 385 16:11:08 -228.695119 1.8450 BFGS: 386 16:11:08 -228.740466 1.8883 BFGS: 387 16:11:08 -228.785774 1.9306 BFGS: 388 16:11:08 -228.831025 1.9727 BFGS: 389 16:11:08 -228.876278 2.0136 BFGS: 390 16:11:08 -228.921371 2.0547 BFGS: 391 16:11:08 -228.966557 2.0945 BFGS: 392 16:11:08 -229.011276 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-288.890396 3.2353 BFGS: 762 16:11:30 -289.219912 3.3757 BFGS: 763 16:11:30 -289.653402 3.1024 BFGS: 764 16:11:30 -290.068145 3.3599 BFGS: 765 16:11:30 -290.373771 3.9803 BFGS: 766 16:11:30 -290.816745 3.7636 BFGS: 767 16:11:31 -291.239834 4.3936 BFGS: 768 16:11:31 -291.680943 4.7235 BFGS: 769 16:11:31 -292.150684 4.7606 BFGS: 770 16:11:31 -292.647321 4.7258 BFGS: 771 16:11:31 -293.158693 4.7094 BFGS: 772 16:11:31 -293.688877 4.6833 BFGS: 773 16:11:31 -294.236898 4.6751 BFGS: 774 16:11:31 -294.802559 4.6673 BFGS: 775 16:11:31 -295.385991 4.6602 BFGS: 776 16:11:31 -295.988827 4.6600 BFGS: 777 16:11:31 -296.608424 4.6635 BFGS: 778 16:11:31 -297.244877 4.6690 BFGS: 779 16:11:31 -297.896228 4.6767 BFGS: 780 16:11:31 -298.561028 4.6852 BFGS: 781 16:11:31 -299.236813 4.6938 BFGS: 782 16:11:31 -299.919445 4.7029 BFGS: 783 16:11:31 -300.605053 4.7109 BFGS: 784 16:11:32 -301.291427 4.7170 BFGS: 785 16:11:32 -301.971764 4.7203 BFGS: 786 16:11:32 -302.637810 4.7190 BFGS: 787 16:11:32 -303.309689 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814 16:11:34 -314.665411 7.7929 BFGS: 815 16:11:34 -315.062415 8.7831 BFGS: 816 16:11:34 -315.466010 9.8101 BFGS: 817 16:11:34 -315.870032 10.8246 BFGS: 818 16:11:34 -316.278327 11.8408 BFGS: 819 16:11:34 -316.682595 12.7916 BFGS: 820 16:11:34 -317.083689 13.6902 BFGS: 821 16:11:34 -317.467589 14.4546 BFGS: 822 16:11:34 -317.831674 15.1260 BFGS: 823 16:11:34 -318.158625 15.6292 BFGS: 824 16:11:34 -318.452872 16.0475 BFGS: 825 16:11:34 -318.708612 16.2869 BFGS: 826 16:11:34 -318.948000 16.4786 BFGS: 827 16:11:35 -319.168316 16.4670 BFGS: 828 16:11:35 -319.394194 16.4799 BFGS: 829 16:11:35 -319.611195 16.2789 BFGS: 830 16:11:35 -319.843804 16.1807 BFGS: 831 16:11:35 -320.068832 15.8722 BFGS: 832 16:11:35 -320.309752 15.6852 BFGS: 833 16:11:35 -320.545670 15.3350 BFGS: 834 16:11:35 -320.792253 15.0736 BFGS: 835 16:11:35 -321.036589 14.7044 BFGS: 836 16:11:35 -321.286024 14.3960 BFGS: 837 16:11:35 -321.534255 14.0137 BFGS: 838 16:11:35 -321.783319 13.6798 BFGS: 839 16:11:35 -322.030764 13.2878 BFGS: 840 16:11:35 -322.276376 12.9408 BFGS: 841 16:11:35 -322.519369 12.5430 BFGS: 842 16:11:36 -322.758402 12.1905 BFGS: 843 16:11:36 -322.993728 11.7914 BFGS: 844 16:11:36 -323.223573 11.4388 BFGS: 845 16:11:36 -323.448686 11.0431 BFGS: 846 16:11:36 -323.667272 10.6942 BFGS: 847 16:11:36 -323.880299 10.3071 BFGS: 848 16:11:36 -324.086188 9.9649 BFGS: 849 16:11:36 -324.285718 9.5908 BFGS: 850 16:11:36 -324.477850 9.2581 BFGS: 851 16:11:36 -324.663294 8.9006 BFGS: 852 16:11:37 -324.841302 8.5813 BFGS: 853 16:11:37 -325.012554 8.2437 BFGS: 854 16:11:37 -325.176581 7.9410 BFGS: 855 16:11:37 -325.334102 7.6265 BFGS: 856 16:11:37 -325.484824 7.3435 BFGS: 857 16:11:37 -325.629488 7.0553 BFGS: 858 16:11:37 -325.768087 6.7949 BFGS: 859 16:11:37 -325.901194 6.5351 BFGS: 860 16:11:37 -326.029036 6.3002 BFGS: 861 16:11:37 -326.150150 6.0752 BFGS: 862 16:11:37 -326.265778 5.8741 BFGS: 863 16:11:38 -326.376368 5.7569 BFGS: 864 16:11:38 -326.482999 6.0609 BFGS: 865 16:11:38 -326.585982 6.3503 BFGS: 866 16:11:38 -326.686187 6.6336 BFGS: 867 16:11:38 -326.783985 6.9031 BFGS: 868 16:11:38 -326.880025 7.1657 BFGS: 869 16:11:38 -326.974652 7.4147 BFGS: 870 16:11:38 -327.068366 7.6573 BFGS: 871 16:11:38 -327.161366 7.8876 BFGS: 872 16:11:38 -327.254061 8.1112 BFGS: 873 16:11:39 -327.346611 8.3236 BFGS: 874 16:11:39 -327.439316 8.5298 BFGS: 875 16:11:39 -327.532282 8.7259 BFGS: 876 16:11:39 -327.625738 8.9163 BFGS: 877 16:11:39 -327.719747 9.0976 BFGS: 878 16:11:39 -327.814438 9.2738 BFGS: 879 16:11:39 -327.909944 9.4423 BFGS: 880 16:11:39 -328.006314 9.6060 BFGS: 881 16:11:39 -328.103585 9.7623 BFGS: 882 16:11:39 -328.201809 9.9144 BFGS: 883 16:11:39 -328.300985 10.0598 BFGS: 884 16:11:40 -328.401222 10.2019 BFGS: 885 16:11:40 -328.502478 10.3374 BFGS: 886 16:11:40 -328.604833 10.4705 BFGS: 887 16:11:40 -328.708247 10.5971 BFGS: 888 16:11:40 -328.812862 10.7208 BFGS: 889 16:11:40 -328.918796 10.8419 BFGS: 890 16:11:40 -329.025438 10.9582 BFGS: 891 16:11:40 -329.133213 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3.7377 BFGS: 1070 16:11:57 -348.921656 3.5973 BFGS: 1071 16:11:57 -348.998098 3.4534 BFGS: 1072 16:11:57 -349.075010 3.3160 BFGS: 1073 16:11:57 -349.152147 3.1762 BFGS: 1074 16:11:57 -349.229662 3.0423 BFGS: 1075 16:11:57 -349.306785 2.9067 BFGS: 1076 16:11:57 -349.382605 2.7793 BFGS: 1077 16:11:57 -349.457121 2.6525 BFGS: 1078 16:11:57 -349.530278 2.5311 BFGS: 1079 16:11:57 -349.602048 2.4095 BFGS: 1080 16:11:57 -349.672248 2.2928 BFGS: 1081 16:11:57 -349.741047 2.1739 BFGS: 1082 16:11:58 -349.807326 2.0584 BFGS: 1083 16:11:58 -349.871940 1.9418 BFGS: 1084 16:11:58 -349.934589 1.8248 BFGS: 1085 16:11:58 -349.994572 1.7047 BFGS: 1086 16:11:58 -350.052037 1.5843 BFGS: 1087 16:11:58 -350.106960 1.4529 BFGS: 1088 16:11:58 -350.158833 1.3210 BFGS: 1089 16:11:58 -350.207804 1.2398 BFGS: 1090 16:11:58 -350.250645 1.1719 BFGS: 1091 16:11:58 -350.286435 1.1347 BFGS: 1092 16:11:58 -350.316447 1.1414 BFGS: 1093 16:11:59 -350.342505 1.1773 BFGS: 1094 16:11:59 -350.365750 1.1813 BFGS: 1095 16:11:59 -350.387499 1.2075 BFGS: 1096 16:11:59 -350.408415 1.2115 BFGS: 1097 16:11:59 -350.429184 1.2287 BFGS: 1098 16:11:59 -350.450029 1.2337 BFGS: 1099 16:11:59 -350.471195 1.2460 BFGS: 1100 16:11:59 -350.492686 1.2523 BFGS: 1101 16:11:59 -350.514556 1.2628 BFGS: 1102 16:11:59 -350.536734 1.2704 BFGS: 1103 16:12:00 -350.559197 1.2805 BFGS: 1104 16:12:00 -350.581849 1.2892 BFGS: 1105 16:12:00 -350.604599 1.2998 BFGS: 1106 16:12:00 -350.627434 1.3102 BFGS: 1107 16:12:00 -350.650280 1.3213 BFGS: 1108 16:12:00 -350.673017 1.3326 BFGS: 1109 16:12:00 -350.695628 1.3444 BFGS: 1110 16:12:00 -350.718045 1.3563 BFGS: 1111 16:12:00 -350.740210 1.3685 BFGS: 1112 16:12:00 -350.761812 1.3807 BFGS: 1113 16:12:00 -350.782759 1.3928 BFGS: 1114 16:12:01 -350.803082 1.4048 BFGS: 1115 16:12:01 -350.822805 1.4167 BFGS: 1116 16:12:01 -350.841996 1.4284 BFGS: 1117 16:12:01 -350.860691 1.4423 BFGS: 1118 16:12:01 -350.878848 1.4524 BFGS: 1119 16:12:01 -350.896516 1.4643 BFGS: 1120 16:12:01 -350.913706 1.4747 BFGS: 1121 16:12:01 -350.930436 1.4853 BFGS: 1122 16:12:01 -350.946729 1.4950 BFGS: 1123 16:12:01 -350.962623 1.5045 BFGS: 1124 16:12:01 -350.978157 1.5126 BFGS: 1125 16:12:02 -350.993331 1.5214 BFGS: 1126 16:12:02 -351.008226 1.5295 BFGS: 1127 16:12:02 -351.022859 1.5363 BFGS: 1128 16:12:02 -351.037244 1.5421 BFGS: 1129 16:12:02 -351.051458 1.5471 BFGS: 1130 16:12:02 -351.065548 1.5511 BFGS: 1131 16:12:02 -351.079587 1.5647 BFGS: 1132 16:12:02 -351.093611 1.6138 BFGS: 1133 16:12:02 -351.107701 1.6603 BFGS: 1134 16:12:02 -351.121956 1.7056 BFGS: 1135 16:12:03 -351.136459 1.7480 BFGS: 1136 16:12:03 -351.151314 1.7880 BFGS: 1137 16:12:03 -351.166601 1.8237 BFGS: 1138 16:12:03 -351.182461 1.8546 BFGS: 1139 16:12:03 -351.198752 1.8799 BFGS: 1140 16:12:03 -351.215476 1.8975 BFGS: 1141 16:12:03 -351.232730 1.9067 BFGS: 1142 16:12:03 -351.250632 1.9055 BFGS: 1143 16:12:03 -351.269175 1.8930 BFGS: 1144 16:12:03 -351.288504 1.8667 BFGS: 1145 16:12:03 -351.308666 1.8243 BFGS: 1146 16:12:04 -351.329680 1.7622 BFGS: 1147 16:12:04 -351.351549 1.6767 BFGS: 1148 16:12:04 -351.374184 1.5620 BFGS: 1149 16:12:04 -351.397490 1.4085 BFGS: 1150 16:12:04 -351.421213 1.2028 BFGS: 1151 16:12:04 -351.444697 0.9122 BFGS: 1152 16:12:04 -351.460297 0.8312 BFGS: 1153 16:12:04 -351.470346 0.7631 BFGS: 1154 16:12:04 -351.477821 0.6888 BFGS: 1155 16:12:04 -351.483980 0.6082 BFGS: 1156 16:12:05 -351.488683 0.5207 BFGS: 1157 16:12:05 -351.491877 0.4415 BFGS: 1158 16:12:05 -351.493890 0.4082 BFGS: 1159 16:12:05 -351.498293 0.4606 BFGS: 1160 16:12:05 -351.501729 0.5138 BFGS: 1161 16:12:05 -351.504979 0.5357 BFGS: 1162 16:12:05 -351.508046 0.5412 BFGS: 1163 16:12:05 -351.510912 0.5294 BFGS: 1164 16:12:05 -351.513628 0.5090 BFGS: 1165 16:12:05 -351.517591 0.4983 BFGS: 1166 16:12:05 -351.524568 0.6538 BFGS: 1167 16:12:06 -351.531544 0.8188 BFGS: 1168 16:12:06 -351.536844 0.8962 BFGS: 1169 16:12:06 -351.542426 0.9613 BFGS: 1170 16:12:06 -351.548597 0.9447 BFGS: 1171 16:12:06 -351.559779 0.9349 BFGS: 1172 16:12:06 -351.570712 0.8196 BFGS: 1173 16:12:06 -351.578890 0.7585 BFGS: 1174 16:12:06 -351.585844 0.6489 BFGS: 1175 16:12:06 -351.591294 0.5760 BFGS: 1176 16:12:07 -351.595280 0.4438 BFGS: 1177 16:12:07 -351.597363 0.4311 BFGS: 1178 16:12:07 -351.600458 0.3533 BFGS: 1179 16:12:07 -351.601987 0.3707 BFGS: 1180 16:12:07 -351.603269 0.3913 BFGS: 1181 16:12:07 -351.604641 0.4300 BFGS: 1182 16:12:07 -351.606551 0.4573 BFGS: 1183 16:12:07 -351.608415 0.4658 BFGS: 1184 16:12:07 -351.610151 0.4323 BFGS: 1185 16:12:07 -351.611601 0.4148 BFGS: 1186 16:12:08 -351.613427 0.3821 BFGS: 1187 16:12:08 -351.615268 0.3722 BFGS: 1188 16:12:08 -351.617594 0.3514 BFGS: 1189 16:12:08 -351.619783 0.3346 BFGS: 1190 16:12:08 -351.622256 0.3250 BFGS: 1191 16:12:08 -351.624479 0.3203 BFGS: 1192 16:12:08 -351.625838 0.2949 BFGS: 1193 16:12:08 -351.626447 0.2681 BFGS: 1194 16:12:08 -351.626775 0.2406 BFGS: 1195 16:12:08 -351.627019 0.2332 BFGS: 1196 16:12:08 -351.627380 0.2135 BFGS: 1197 16:12:09 -351.627536 0.2301 BFGS: 1198 16:12:09 -351.627867 0.2504 BFGS: 1199 16:12:09 -351.628317 0.2579 BFGS: 1200 16:12:09 -351.628853 0.2515 BFGS: 1201 16:12:09 -351.629506 0.2306 BFGS: 1202 16:12:09 -351.630066 0.2079 BFGS: 1203 16:12:09 -351.630554 0.2218 BFGS: 1204 16:12:09 -351.631303 0.2422 BFGS: 1205 16:12:09 -351.632840 0.2605 BFGS: 1206 16:12:09 -351.636223 0.2737 BFGS: 1207 16:12:09 -351.642823 0.3044 BFGS: 1208 16:12:10 -351.650946 0.2887 BFGS: 1209 16:12:10 -351.658099 0.2234 BFGS: 1210 16:12:10 -351.663465 0.2186 BFGS: 1211 16:12:10 -351.664645 0.2245 BFGS: 1212 16:12:10 -351.664890 0.2184 BFGS: 1213 16:12:10 -351.664950 0.2136 BFGS: 1214 16:12:10 -351.664988 0.2101 BFGS: 1215 16:12:10 -351.665028 0.2072 BFGS: 1216 16:12:10 -351.665104 0.2040 BFGS: 1217 16:12:10 -351.665256 0.1993 BFGS: 1218 16:12:10 -351.665760 0.1919 BFGS: 1219 16:12:11 -351.666632 0.1859 BFGS: 1220 16:12:11 -351.668291 0.1869 BFGS: 1221 16:12:11 -351.669552 0.1753 BFGS: 1222 16:12:11 -351.670072 0.1538 BFGS: 1223 16:12:11 -351.670141 0.1477 BFGS: 1224 16:12:11 -351.670152 0.1478 BFGS: 1225 16:12:11 -351.670156 0.1501 BFGS: 1226 16:12:11 -351.670158 0.1510 BFGS: 1227 16:12:11 -351.670162 0.1546 BFGS: 1228 16:12:11 -351.670166 0.1573 BFGS: 1229 16:12:11 -351.670180 0.1643 BFGS: 1230 16:12:12 -351.670213 0.1746 BFGS: 1231 16:12:12 -351.670302 0.1928 BFGS: 1232 16:12:12 -351.670529 0.2322 BFGS: 1233 16:12:12 -351.671122 0.2975 BFGS: 1234 16:12:12 -351.672620 0.3959 BFGS: 1235 16:12:12 -351.674939 0.4736 BFGS: 1236 16:12:12 -351.677765 0.5202 BFGS: 1237 16:12:12 -351.681005 0.5438 BFGS: 1238 16:12:12 -351.684655 0.5472 BFGS: 1239 16:12:12 -351.688521 0.5342 BFGS: 1240 16:12:12 -351.692484 0.5070 BFGS: 1241 16:12:13 -351.696227 0.4729 BFGS: 1242 16:12:13 -351.699837 0.4289 BFGS: 1243 16:12:13 -351.703226 0.3690 BFGS: 1244 16:12:13 -351.705958 0.3342 BFGS: 1245 16:12:13 -351.708453 0.2827 BFGS: 1246 16:12:13 -351.710549 0.2258 BFGS: 1247 16:12:13 -351.712187 0.1647 BFGS: 1248 16:12:13 -351.713322 0.1012 BFGS: 1249 16:12:13 -351.713926 0.0364 BFGS: 1250 16:12:13 -351.714028 0.0018 BFGS: 1251 16:12:13 -351.714028 0.0015 BFGS: 1252 16:12:14 -351.714028 0.0006 BFGS: 1253 16:12:14 -351.714028 0.0003 BFGS: 1254 16:12:14 -351.714028 0.0000 BFGS: 1255 16:12:14 -351.714028 0.0000 BFGS: 1256 16:12:14 -351.714028 0.0000 BFGS: 1257 16:12:14 -351.714028 0.0000 BFGS: 1258 16:12:14 -351.714028 0.0000 BFGS: 1259 16:12:14 -351.714028 0.0000 BFGS: 1260 16:12:14 -351.714028 0.0000 BFGS: 1261 16:12:14 -351.714028 0.0000 Minimization converged after 1261 steps. Maximum force component: 1.168664159222549e-08 eV/Angstrom Maximum stress component: 8.506478680077685e-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 = [[0.63772446 0.11927134 0.61788128] [0.36227554 0.11927134 0.88211872] [0.13772446 0.61927134 0.61788128] [0.86227554 0.61927134 0.88211872] [0.36227554 0.88072866 0.38211872] [0.63772446 0.88072866 0.11788128] [0.86227554 0.38072866 0.38211872] [0.13772446 0.38072866 0.11788128] [0.56024941 0.30665191 0.37163704] [0.43975059 0.30665191 0.12836296] [0.06024941 0.80665191 0.37163704] [0.93975059 0.80665191 0.12836296] [0.43975059 0.69334809 0.62836296] [0.56024941 0.69334809 0.87163704] [0.93975059 0.19334809 0.62836296] [0.06024941 0.19334809 0.87163704] [0.67580586 0.37857968 0.49311297] [0.32419414 0.37857968 0.00688703] [0.17580586 0.87857968 0.49311297] [0.82419414 0.87857968 0.00688703] [0.32419414 0.62142032 0.50688703] [0.67580586 0.62142032 0.99311297] [0.82419414 0.12142032 0.50688703] [0.17580586 0.12142032 0.99311297] [0.47159655 0.53390745 0.0130362 ] [0.52840345 0.53390745 0.4869638 ] [0.97159655 0.03390745 0.0130362 ] [0.02840345 0.03390745 0.4869638 ] [0.52840345 0.46609255 0.9869638 ] [0.47159655 0.46609255 0.5130362 ] [0.02840345 0.96609255 0.9869638 ] [0.97159655 0.96609255 0.5130362 ] [0.75614352 0.28519061 0.72986981] [0.24385648 0.28519061 0.77013019] [0.25614352 0.78519061 0.72986981] [0.74385648 0.78519061 0.77013019] [0.24385648 0.71480939 0.27013019] [0.75614352 0.71480939 0.22986981] [0.74385648 0.21480939 0.27013019] [0.25614352 0.21480939 0.22986981] [0.77951268 0.33491115 0.15329749] [0.22048732 0.33491115 0.34670251] [0.27951268 0.83491115 0.15329749] [0.72048732 0.83491115 0.34670251] [0.22048732 0.66508885 0.84670251] [0.77951268 0.66508885 0.65329749] [0.72048732 0.16508885 0.84670251] [0.27951268 0.16508885 0.65329749]] cellpar = Cell([[19.66720750968845, -7.76616517474312e-18, 5.016864819953393], [-1.3209861482224935e-17, 9.295464095323133, 8.03667869103838e-17], [0.30776352238966687, 2.4638290552666115e-17, 2.2947967208693223]]) forces = [[-5.37674008e-10 1.11412314e-09 -1.44801438e-10] [ 5.37674008e-10 1.11412314e-09 1.44801438e-10] [-5.37674008e-10 1.11412314e-09 -1.44801438e-10] [ 5.37674008e-10 1.11412314e-09 1.44801438e-10] [ 5.37674008e-10 -1.11412314e-09 1.44801438e-10] [-5.37674008e-10 -1.11412314e-09 -1.44801438e-10] [ 5.37674008e-10 -1.11412314e-09 1.44801438e-10] [-5.37674008e-10 -1.11412314e-09 -1.44801438e-10] [ 3.24304989e-10 -7.95273334e-11 -1.20872058e-09] [-3.24304989e-10 -7.95273334e-11 1.20872058e-09] [ 3.24304989e-10 -7.95273334e-11 -1.20872058e-09] [-3.24304989e-10 -7.95273334e-11 1.20872058e-09] [-3.24304989e-10 7.95273334e-11 1.20872058e-09] [ 3.24304989e-10 7.95273334e-11 -1.20872058e-09] [-3.24304989e-10 7.95273334e-11 1.20872058e-09] [ 3.24304989e-10 7.95273334e-11 -1.20872058e-09] [-7.76877300e-11 -8.05344316e-10 1.11787556e-11] [ 7.76877300e-11 -8.05344316e-10 -1.11787556e-11] [-7.76877300e-11 -8.05344316e-10 1.11787556e-11] [ 7.76877300e-11 -8.05344316e-10 -1.11787556e-11] [ 7.76877300e-11 8.05344316e-10 -1.11787556e-11] [-7.76877300e-11 8.05344316e-10 1.11787556e-11] [ 7.76877300e-11 8.05344316e-10 -1.11787556e-11] [-7.76877300e-11 8.05344316e-10 1.11787556e-11] [ 3.88782904e-09 -2.89970719e-09 1.08407828e-10] [-3.88782904e-09 -2.89970719e-09 -1.08407828e-10] [ 3.88782904e-09 -2.89970719e-09 1.08407828e-10] [-3.88782904e-09 -2.89970719e-09 -1.08407828e-10] [-3.88782904e-09 2.89970719e-09 -1.08407828e-10] [ 3.88782904e-09 2.89970719e-09 1.08407828e-10] [-3.88782904e-09 2.89970719e-09 -1.08407828e-10] [ 3.88782904e-09 2.89970719e-09 1.08407828e-10] [ 5.06282034e-11 -3.49763147e-10 -1.16866416e-08] [-5.06282034e-11 -3.49763147e-10 1.16866416e-08] [ 5.06282034e-11 -3.49763147e-10 -1.16866416e-08] [-5.06282034e-11 -3.49763147e-10 1.16866416e-08] [-5.06282034e-11 3.49763147e-10 1.16866416e-08] [ 5.06282034e-11 3.49763147e-10 -1.16866416e-08] [-5.06282034e-11 3.49763147e-10 1.16866416e-08] [ 5.06282034e-11 3.49763147e-10 -1.16866416e-08] [ 9.40497965e-10 1.86107798e-09 -5.99368460e-10] [-9.40497965e-10 1.86107798e-09 5.99368460e-10] [ 9.40497965e-10 1.86107798e-09 -5.99368460e-10] [-9.40497965e-10 1.86107798e-09 5.99368460e-10] [-9.40497965e-10 -1.86107798e-09 5.99368460e-10] [ 9.40497965e-10 -1.86107798e-09 -5.99368460e-10] [-9.40497965e-10 -1.86107798e-09 5.99368460e-10] [ 9.40497965e-10 -1.86107798e-09 -5.99368460e-10]] stress = [ 5.14560833e-11 9.04529915e-12 -8.50647868e-11 2.00098458e-27 1.63735081e-11 7.61587089e-29] energy per atom = -7.327375584445357 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0