element(s): ['Mg', 'O'] AFLOW prototype label: AB_mC48_8_12a_12a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15', 'x16', 'z16', 'x17', 'z17', 'x18', 'z18', 'x19', 'z19', 'x20', 'z20', 'x21', 'z21', 'x22', 'z22', 'x23', 'z23', 'x24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.5522', '0.13591393', '0.29653807', '85.6164', '0.68673331', '0.073204129', '0.96805716', '0.15520892', '0.56745479', '0.055611253', '0.14133548', '0.34927554', '0.43655865', '0.44411765', '0.25654234', '0.35836699', '0.42189095', '0.82011099', '0.12764486', '0.75157787', '0.0117184', '0.7397054', '0.55117795', '0.44269807', '0.71412678', '0.62728515', '0.85157666', '0.53682676', '0.4883843', '0.63335729', '0.19102734', '0.54147162', '0.062883864', '0.92951187', '0.37104532', '0.6403909', '0.078609443', '0.542262', '0.21150996', '0.16065007', '0.66172143', '0.83502301', '0.94346668', '0.91700295', '0.9133776', '0.35476684', '0.61867867', '0.24373342', '0.77962004', '0.45679106', '0.50304803', '0.23359023'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.31326669 0. 0.92679587] [0.03194284 0. 0.84479108] [0.43254521 0. 0.94438875] [0.85866452 0. 0.65072446] [0.56344135 0. 0.55588235] [0.74345766 0. 0.64163301] [0.57810905 0. 0.17988901] [0.87235514 0. 0.24842213] [0.9882816 0. 0.2602946 ] [0.44882205 0. 0.55730193] [0.28587322 0. 0.37271485] [0.14842334 0. 0.46317324] [0.5116157 0. 0.36664271] [0.80897266 0. 0.45852838] [0.93711614 0. 0.07048813] [0.62895468 0. 0.3596091 ] [0.92139056 0. 0.457738 ] [0.78849004 0. 0.83934993] [0.33827857 0. 0.16497699] [0.05653332 0. 0.08299705] [0.0866224 0. 0.64523316] [0.38132133 0. 0.75626658] [0.22037996 0. 0.54320894] [0.49695197 0. 0.76640977]] spacegroup = 8 cell = [[25.5522, 0, 0], [0, 3.4729, 0], [0.5791529360389, 0, 7.5550341969231]] ========================================= Step Time Energy fmax BFGS: 0 16:10:46 -86.663179 2.2976 BFGS: 1 16:10:46 -87.397553 1.3719 BFGS: 2 16:10:46 -88.170692 1.2030 BFGS: 3 16:10:47 -88.734567 1.1095 BFGS: 4 16:10:47 -89.174332 1.0562 BFGS: 5 16:10:47 -89.573903 1.2793 BFGS: 6 16:10:47 -89.974736 1.1559 BFGS: 7 16:10:47 -90.312963 0.8662 BFGS: 8 16:10:47 -90.487074 0.7704 BFGS: 9 16:10:47 -90.767181 0.9144 BFGS: 10 16:10:47 -90.890844 0.7573 BFGS: 11 16:10:47 -91.026501 0.8008 BFGS: 12 16:10:47 -91.160879 0.8820 BFGS: 13 16:10:47 -91.300368 0.9790 BFGS: 14 16:10:47 -91.444741 1.0699 BFGS: 15 16:10:47 -91.591614 1.1444 BFGS: 16 16:10:47 -91.738958 1.2021 BFGS: 17 16:10:47 -91.884136 1.2366 BFGS: 18 16:10:47 -92.028611 1.2315 BFGS: 19 16:10:47 -92.182802 1.2237 BFGS: 20 16:10:47 -92.428200 1.6267 BFGS: 21 16:10:47 -92.705023 0.9624 BFGS: 22 16:10:47 -92.899995 0.7105 BFGS: 23 16:10:47 -93.051054 0.5547 BFGS: 24 16:10:47 -93.251841 0.8125 BFGS: 25 16:10:48 -93.445269 1.0316 BFGS: 26 16:10:48 -93.621317 1.1314 BFGS: 27 16:10:48 -93.796739 1.1786 BFGS: 28 16:10:48 -93.976549 1.2137 BFGS: 29 16:10:48 -94.161856 1.2450 BFGS: 30 16:10:48 -94.378524 1.2734 BFGS: 31 16:10:48 -94.645257 1.2924 BFGS: 32 16:10:48 -94.984069 1.2974 BFGS: 33 16:10:48 -95.402862 1.3030 BFGS: 34 16:10:48 -95.915278 1.3050 BFGS: 35 16:10:48 -96.524480 1.3670 BFGS: 36 16:10:49 -97.190498 1.5184 BFGS: 37 16:10:49 -97.908429 1.6761 BFGS: 38 16:10:49 -98.676899 1.8417 BFGS: 39 16:10:50 -99.474705 2.0094 BFGS: 40 16:10:50 -100.279785 2.1742 BFGS: 41 16:10:50 -101.085463 2.3347 BFGS: 42 16:10:50 -101.887278 2.4898 BFGS: 43 16:10:51 -102.683950 2.6411 BFGS: 44 16:10:51 -103.474764 2.7829 BFGS: 45 16:10:51 -104.259445 2.9228 BFGS: 46 16:10:51 -105.036883 3.0589 BFGS: 47 16:10:51 -105.802945 3.1910 BFGS: 48 16:10:51 -106.557315 3.3189 BFGS: 49 16:10:52 -107.293755 3.4420 BFGS: 50 16:10:52 -108.011447 3.5609 BFGS: 51 16:10:52 -108.708627 3.6763 BFGS: 52 16:10:53 -109.388560 3.7865 BFGS: 53 16:10:53 -110.040749 3.8899 BFGS: 54 16:10:53 -110.671713 3.9892 BFGS: 55 16:10:54 -111.279872 4.0838 BFGS: 56 16:10:54 -111.869342 4.1747 BFGS: 57 16:10:54 -112.441384 4.2622 BFGS: 58 16:10:54 -112.999960 4.3470 BFGS: 59 16:10:54 -113.543643 4.4285 BFGS: 60 16:10:55 -114.076790 4.5089 BFGS: 61 16:10:55 -114.598981 4.5866 BFGS: 62 16:10:55 -115.113615 4.6634 BFGS: 63 16:10:55 -115.620870 4.7385 BFGS: 64 16:10:55 -116.123279 4.8131 BFGS: 65 16:10:55 -116.620909 4.8866 BFGS: 66 16:10:55 -117.115015 4.9600 BFGS: 67 16:10:55 -117.605572 5.0322 BFGS: 68 16:10:56 -118.092998 5.1038 BFGS: 69 16:10:56 -118.576910 5.1747 BFGS: 70 16:10:56 -119.058109 5.2451 BFGS: 71 16:10:56 -119.534535 5.3136 BFGS: 72 16:10:56 -120.007991 5.3832 BFGS: 73 16:10:57 -120.475938 5.4500 BFGS: 74 16:10:57 -120.941384 5.5161 BFGS: 75 16:10:57 -121.401789 5.5801 BFGS: 76 16:10:57 -121.858893 5.6434 BFGS: 77 16:10:57 -122.312244 5.7052 BFGS: 78 16:10:57 -122.763303 5.7663 BFGS: 79 16:10:57 -123.212289 5.8264 BFGS: 80 16:10:57 -123.659811 5.8859 BFGS: 81 16:10:57 -124.109566 5.9456 BFGS: 82 16:10:58 -124.555873 6.0035 BFGS: 83 16:10:58 -125.002515 6.0610 BFGS: 84 16:10:58 -125.449186 6.1180 BFGS: 85 16:10:59 -125.896363 6.1745 BFGS: 86 16:10:59 -126.343780 6.2306 BFGS: 87 16:10:59 -126.791696 6.2861 BFGS: 88 16:10:59 -127.239987 6.3412 BFGS: 89 16:11:00 -127.688763 6.3959 BFGS: 90 16:11:00 -128.138087 6.4500 BFGS: 91 16:11:00 -128.587922 6.5037 BFGS: 92 16:11:00 -129.038322 6.5571 BFGS: 93 16:11:01 -129.489318 6.6101 BFGS: 94 16:11:01 -129.940985 6.6632 BFGS: 95 16:11:02 -130.393381 6.7160 BFGS: 96 16:11:02 -130.846349 6.7678 BFGS: 97 16:11:02 -131.299713 6.8206 BFGS: 98 16:11:03 -131.754379 6.8720 BFGS: 99 16:11:03 -132.208753 6.9225 BFGS: 100 16:11:03 -132.664418 6.9731 BFGS: 101 16:11:04 -133.119884 7.0229 BFGS: 102 16:11:04 -133.576851 7.0729 BFGS: 103 16:11:05 -134.033341 7.1220 BFGS: 104 16:11:05 -134.491702 7.1714 BFGS: 105 16:11:05 -134.949121 7.2202 BFGS: 106 16:11:06 -135.409041 7.2691 BFGS: 107 16:11:06 -135.867104 7.3167 BFGS: 108 16:11:07 -136.328605 7.3654 BFGS: 109 16:11:07 -136.787420 7.4134 BFGS: 110 16:11:07 -137.253577 7.4621 BFGS: 111 16:11:08 -137.712964 7.5091 BFGS: 112 16:11:08 -138.182881 7.5582 BFGS: 113 16:11:08 -138.663783 7.6094 BFGS: 114 16:11:08 -139.229930 7.6900 BFGS: 115 16:11:09 -139.691798 7.7340 BFGS: 116 16:11:09 -140.154540 7.7784 BFGS: 117 16:11:09 -140.617201 7.8225 BFGS: 118 16:11:09 -141.082724 7.8668 BFGS: 119 16:11:10 -141.547131 7.9101 BFGS: 120 16:11:10 -142.011577 7.9531 BFGS: 121 16:11:10 -142.477184 7.9958 BFGS: 122 16:11:11 -142.942910 8.0383 BFGS: 123 16:11:11 -143.409900 8.0805 BFGS: 124 16:11:11 -143.877095 8.1225 BFGS: 125 16:11:11 -144.345573 8.1641 BFGS: 126 16:11:11 -144.814507 8.2111 BFGS: 127 16:11:12 -145.285350 8.2551 BFGS: 128 16:11:12 -145.756351 8.3017 BFGS: 129 16:11:12 -146.229361 8.3427 BFGS: 130 16:11:12 -146.701817 8.3832 BFGS: 131 16:11:12 -147.176162 8.4235 BFGS: 132 16:11:12 -147.650572 8.4634 BFGS: 133 16:11:12 -148.126690 8.5030 BFGS: 134 16:11:13 -148.602847 8.5423 BFGS: 135 16:11:13 -149.081581 8.5816 BFGS: 136 16:11:13 -149.559482 8.6207 BFGS: 137 16:11:13 -150.040447 8.6591 BFGS: 138 16:11:14 -150.520018 8.6972 BFGS: 139 16:11:14 -151.003307 8.7352 BFGS: 140 16:11:14 -151.484561 8.7728 BFGS: 141 16:11:14 -151.970542 8.8099 BFGS: 142 16:11:14 -152.453017 8.8469 BFGS: 143 16:11:14 -152.942723 8.8834 BFGS: 144 16:11:14 -153.424024 8.9202 BFGS: 145 16:11:15 -153.928661 8.9555 BFGS: 146 16:11:15 -154.432150 8.9906 BFGS: 147 16:11:15 -154.943684 9.0259 BFGS: 148 16:11:15 -155.487510 9.0625 BFGS: 149 16:11:15 -155.988514 9.1007 BFGS: 150 16:11:15 -156.487861 9.1377 BFGS: 151 16:11:15 -156.991588 9.1774 BFGS: 152 16:11:15 -157.493417 9.2073 BFGS: 153 16:11:15 -157.994922 9.2390 BFGS: 154 16:11:15 -158.506383 9.2685 BFGS: 155 16:11:16 -159.011605 9.3028 BFGS: 156 16:11:16 -159.517737 9.3371 BFGS: 157 16:11:16 -160.035845 9.3774 BFGS: 158 16:11:16 -160.550884 9.4075 BFGS: 159 16:11:16 -161.065532 9.4373 BFGS: 160 16:11:16 -161.580734 9.4668 BFGS: 161 16:11:16 -162.096795 9.4960 BFGS: 162 16:11:16 -162.613754 9.5241 BFGS: 163 16:11:16 -163.131117 9.5512 BFGS: 164 16:11:16 -163.645993 9.5773 BFGS: 165 16:11:16 -164.174381 9.6028 BFGS: 166 16:11:16 -164.696929 9.6281 BFGS: 167 16:11:16 -165.205984 9.6508 BFGS: 168 16:11:16 -165.714426 9.6724 BFGS: 169 16:11:16 -166.214887 9.6932 BFGS: 170 16:11:16 -166.711111 9.7125 BFGS: 171 16:11:16 -167.203139 9.7312 BFGS: 172 16:11:16 -167.691875 9.7490 BFGS: 173 16:11:16 -168.177760 9.7658 BFGS: 174 16:11:16 -168.661401 9.7817 BFGS: 175 16:11:16 -169.143242 9.7967 BFGS: 176 16:11:16 -169.623603 9.8108 BFGS: 177 16:11:16 -170.102991 9.8260 BFGS: 178 16:11:16 -170.581522 9.8384 BFGS: 179 16:11:16 -171.059406 9.8503 BFGS: 180 16:11:16 -171.536985 9.8612 BFGS: 181 16:11:17 -172.014367 9.8711 BFGS: 182 16:11:17 -172.491814 9.8801 BFGS: 183 16:11:17 -172.969421 9.8894 BFGS: 184 16:11:17 -173.447483 9.8970 BFGS: 185 16:11:17 -173.925481 9.9033 BFGS: 186 16:11:17 -174.403949 9.9089 BFGS: 187 16:11:17 -174.882826 9.9136 BFGS: 188 16:11:17 -175.362158 9.9174 BFGS: 189 16:11:17 -175.842022 9.9204 BFGS: 190 16:11:17 -176.322384 9.9225 BFGS: 191 16:11:17 -176.803246 9.9239 BFGS: 192 16:11:17 -177.284630 9.9240 BFGS: 193 16:11:17 -177.766714 9.9233 BFGS: 194 16:11:17 -178.249273 9.9223 BFGS: 195 16:11:17 -178.732744 9.9193 BFGS: 196 16:11:17 -179.216505 9.9153 BFGS: 197 16:11:17 -179.701061 9.9105 BFGS: 198 16:11:17 -180.186150 9.9059 BFGS: 199 16:11:17 -180.671796 9.8983 BFGS: 200 16:11:17 -181.157983 9.8905 BFGS: 201 16:11:17 -181.644845 9.8819 BFGS: 202 16:11:17 -182.132171 9.8715 BFGS: 203 16:11:17 -182.620178 9.8599 BFGS: 204 16:11:17 -183.108822 9.8473 BFGS: 205 16:11:17 -183.598021 9.8342 BFGS: 206 16:11:17 -184.087462 9.8190 BFGS: 207 16:11:17 -184.577909 9.8025 BFGS: 208 16:11:18 -185.068870 9.7862 BFGS: 209 16:11:18 -185.560762 9.7669 BFGS: 210 16:11:18 -186.052908 9.7461 BFGS: 211 16:11:18 -186.545533 9.7238 BFGS: 212 16:11:18 -187.038765 9.7000 BFGS: 213 16:11:18 -187.532373 9.6743 BFGS: 214 16:11:18 -188.026499 9.6471 BFGS: 215 16:11:18 -188.520899 9.6183 BFGS: 216 16:11:18 -189.015658 9.5883 BFGS: 217 16:11:18 -189.510539 9.5562 BFGS: 218 16:11:18 -190.005551 9.5227 BFGS: 219 16:11:18 -190.500521 9.4877 BFGS: 220 16:11:18 -190.995356 9.4508 BFGS: 221 16:11:18 -191.489834 9.4124 BFGS: 222 16:11:18 -191.983867 9.3720 BFGS: 223 16:11:18 -192.477286 9.3314 BFGS: 224 16:11:18 -192.969720 9.2885 BFGS: 225 16:11:18 -193.461818 9.2430 BFGS: 226 16:11:19 -193.952183 9.1957 BFGS: 227 16:11:19 -194.441479 9.1466 BFGS: 228 16:11:19 -194.929163 9.0958 BFGS: 229 16:11:19 -195.415313 9.0431 BFGS: 230 16:11:19 -195.899615 8.9887 BFGS: 231 16:11:19 -196.382062 8.9325 BFGS: 232 16:11:20 -196.862429 8.8746 BFGS: 233 16:11:20 -197.340676 8.8150 BFGS: 234 16:11:20 -197.816662 8.7536 BFGS: 235 16:11:20 -198.290304 8.6905 BFGS: 236 16:11:20 -198.761528 8.6278 BFGS: 237 16:11:20 -199.230182 8.5615 BFGS: 238 16:11:21 -199.696765 8.4935 BFGS: 239 16:11:21 -200.160472 8.4237 BFGS: 240 16:11:21 -200.621596 8.3525 BFGS: 241 16:11:21 -201.079766 8.2796 BFGS: 242 16:11:21 -201.535280 8.2068 BFGS: 243 16:11:22 -201.988343 8.1311 BFGS: 244 16:11:22 -202.438232 8.0542 BFGS: 245 16:11:22 -202.885165 7.9758 BFGS: 246 16:11:22 -203.329300 7.8962 BFGS: 247 16:11:22 -203.770473 7.8165 BFGS: 248 16:11:22 -204.208798 7.7352 BFGS: 249 16:11:23 -204.644222 7.6528 BFGS: 250 16:11:23 -205.076987 7.5700 BFGS: 251 16:11:23 -205.506937 7.4858 BFGS: 252 16:11:23 -205.934273 7.4008 BFGS: 253 16:11:24 -206.358895 7.3151 BFGS: 254 16:11:24 -206.781008 7.2290 BFGS: 255 16:11:24 -207.200722 7.1448 BFGS: 256 16:11:24 -207.618180 7.0580 BFGS: 257 16:11:24 -208.033487 6.9713 BFGS: 258 16:11:24 -208.446707 6.8866 BFGS: 259 16:11:24 -208.858529 6.8005 BFGS: 260 16:11:25 -209.268292 6.7136 BFGS: 261 16:11:25 -209.677077 6.6301 BFGS: 262 16:11:25 -210.084394 6.5435 BFGS: 263 16:11:25 -210.491386 6.4585 BFGS: 264 16:11:25 -210.897725 6.3741 BFGS: 265 16:11:25 -211.303779 6.2902 BFGS: 266 16:11:25 -211.710127 6.2067 BFGS: 267 16:11:25 -212.117007 6.1244 BFGS: 268 16:11:25 -212.524755 6.0432 BFGS: 269 16:11:25 -212.933630 5.9632 BFGS: 270 16:11:25 -213.341469 5.8822 BFGS: 271 16:11:25 -213.748914 5.8017 BFGS: 272 16:11:25 -214.156111 5.7209 BFGS: 273 16:11:25 -214.563109 5.6405 BFGS: 274 16:11:25 -214.970197 5.5599 BFGS: 275 16:11:25 -215.377352 5.4791 BFGS: 276 16:11:25 -215.784848 5.3988 BFGS: 277 16:11:25 -216.193092 5.3179 BFGS: 278 16:11:25 -216.602413 5.2381 BFGS: 279 16:11:25 -217.011900 5.1560 BFGS: 280 16:11:25 -217.422856 5.0765 BFGS: 281 16:11:25 -217.834576 4.9944 BFGS: 282 16:11:25 -218.248394 4.9152 BFGS: 283 16:11:26 -218.663582 4.8332 BFGS: 284 16:11:26 -219.081556 4.7539 BFGS: 285 16:11:26 -219.501289 4.6711 BFGS: 286 16:11:26 -219.924800 4.5925 BFGS: 287 16:11:26 -220.350517 4.5090 BFGS: 288 16:11:26 -220.780984 4.4313 BFGS: 289 16:11:26 -221.213853 4.3454 BFGS: 290 16:11:26 -221.652754 4.2701 BFGS: 291 16:11:26 -222.093192 4.1790 BFGS: 292 16:11:26 -222.542655 4.1562 BFGS: 293 16:11:26 -222.986443 4.5515 BFGS: 294 16:11:26 -223.433684 4.8865 BFGS: 295 16:11:26 -223.863128 5.3660 BFGS: 296 16:11:26 -224.349718 5.3504 BFGS: 297 16:11:26 -224.821705 5.3961 BFGS: 298 16:11:26 -225.288810 5.4141 BFGS: 299 16:11:26 -225.750756 5.3918 BFGS: 300 16:11:26 -226.206375 5.3230 BFGS: 301 16:11:26 -226.654652 5.2004 BFGS: 302 16:11:26 -227.095663 5.0345 BFGS: 303 16:11:27 -227.528433 4.8384 BFGS: 304 16:11:27 -227.955500 4.6108 BFGS: 305 16:11:27 -228.375640 4.3698 BFGS: 306 16:11:27 -228.791083 4.1129 BFGS: 307 16:11:27 -229.200293 3.8612 BFGS: 308 16:11:27 -229.605922 3.5917 BFGS: 309 16:11:27 -230.005603 3.3666 BFGS: 310 16:11:27 -230.403183 3.1393 BFGS: 311 16:11:27 -230.793719 2.9859 BFGS: 312 16:11:27 -231.181532 2.9251 BFGS: 313 16:11:27 -231.564083 2.7808 BFGS: 314 16:11:28 -231.941419 2.7214 BFGS: 315 16:11:28 -232.316793 2.6098 BFGS: 316 16:11:28 -232.684902 2.5515 BFGS: 317 16:11:28 -233.052753 2.4770 BFGS: 318 16:11:28 -233.414385 2.4311 BFGS: 319 16:11:28 -233.773230 2.3422 BFGS: 320 16:11:28 -234.130437 2.3005 BFGS: 321 16:11:29 -234.481871 2.2119 BFGS: 322 16:11:29 -234.835674 2.1651 BFGS: 323 16:11:29 -235.183134 2.0835 BFGS: 324 16:11:29 -235.534367 2.0290 BFGS: 325 16:11:29 -235.880858 1.9532 BFGS: 326 16:11:29 -236.230286 1.8919 BFGS: 327 16:11:29 -236.577791 1.8192 BFGS: 328 16:11:29 -236.927473 1.7520 BFGS: 329 16:11:29 -237.277232 1.7915 BFGS: 330 16:11:30 -237.628221 1.7947 BFGS: 331 16:11:30 -237.981224 1.8585 BFGS: 332 16:11:30 -238.333294 1.8831 BFGS: 333 16:11:30 -238.689682 1.9304 BFGS: 334 16:11:30 -239.046178 1.9974 BFGS: 335 16:11:30 -239.412660 2.0329 BFGS: 336 16:11:30 -239.784339 2.1731 BFGS: 337 16:11:31 -240.156059 2.3461 BFGS: 338 16:11:31 -240.526717 2.5379 BFGS: 339 16:11:31 -240.905330 2.7587 BFGS: 340 16:11:31 -241.311646 3.0655 BFGS: 341 16:11:32 -241.770813 3.5316 BFGS: 342 16:11:32 -242.330647 4.3660 BFGS: 343 16:11:32 -242.815239 7.3578 BFGS: 344 16:11:33 -243.642182 6.8718 BFGS: 345 16:11:34 -244.695867 7.2927 BFGS: 346 16:11:34 -246.115362 7.2606 BFGS: 347 16:11:34 -247.926164 7.6418 BFGS: 348 16:11:34 -249.665236 6.1788 BFGS: 349 16:11:35 -251.436887 5.6650 BFGS: 350 16:11:35 -252.989050 6.9489 BFGS: 351 16:11:35 -254.511277 8.5146 BFGS: 352 16:11:35 -255.997195 10.3407 BFGS: 353 16:11:36 -257.507081 12.3919 BFGS: 354 16:11:36 -258.790972 14.4894 BFGS: 355 16:11:36 -260.372615 15.6352 BFGS: 356 16:11:36 -261.984871 16.9372 BFGS: 357 16:11:36 -264.503048 17.6777 BFGS: 358 16:11:36 -266.814900 16.7598 BFGS: 359 16:11:36 -268.742065 18.5207 BFGS: 360 16:11:37 -270.059364 17.6234 BFGS: 361 16:11:37 -271.253272 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16:14:39 -579.400319 0.1664 BFGS: 1747 16:14:39 -579.400455 0.1997 BFGS: 1748 16:14:40 -579.400819 0.2529 BFGS: 1749 16:14:40 -579.401790 0.3362 BFGS: 1750 16:14:40 -579.404344 0.4668 BFGS: 1751 16:14:40 -579.408066 0.5736 BFGS: 1752 16:14:40 -579.412096 0.6247 BFGS: 1753 16:14:40 -579.416450 0.6451 BFGS: 1754 16:14:40 -579.420972 0.6451 BFGS: 1755 16:14:40 -579.425611 0.6287 BFGS: 1756 16:14:40 -579.430240 0.6000 BFGS: 1757 16:14:40 -579.434792 0.5643 BFGS: 1758 16:14:40 -579.439193 0.5171 BFGS: 1759 16:14:40 -579.443347 0.4630 BFGS: 1760 16:14:40 -579.447177 0.4024 BFGS: 1761 16:14:40 -579.450583 0.3381 BFGS: 1762 16:14:40 -579.453547 0.2792 BFGS: 1763 16:14:40 -579.456017 0.2501 BFGS: 1764 16:14:40 -579.457887 0.2284 BFGS: 1765 16:14:40 -579.459164 0.2149 BFGS: 1766 16:14:40 -579.459831 0.2113 BFGS: 1767 16:14:40 -579.459960 0.2145 BFGS: 1768 16:14:41 -579.459980 0.2141 BFGS: 1769 16:14:41 -579.460137 0.2398 BFGS: 1770 16:14:41 -579.460346 0.2697 BFGS: 1771 16:14:41 -579.460935 0.3222 BFGS: 1772 16:14:41 -579.462317 0.3875 BFGS: 1773 16:14:41 -579.465306 0.4597 BFGS: 1774 16:14:41 -579.470620 0.5244 BFGS: 1775 16:14:41 -579.475437 0.4957 BFGS: 1776 16:14:41 -579.479939 0.3986 BFGS: 1777 16:14:41 -579.483535 0.2575 BFGS: 1778 16:14:41 -579.485531 0.0815 BFGS: 1779 16:14:41 -579.485770 0.0378 BFGS: 1780 16:14:41 -579.485790 0.0262 BFGS: 1781 16:14:41 -579.485795 0.0262 BFGS: 1782 16:14:41 -579.485796 0.0267 BFGS: 1783 16:14:41 -579.485796 0.0280 BFGS: 1784 16:14:41 -579.485797 0.0284 BFGS: 1785 16:14:41 -579.485797 0.0284 BFGS: 1786 16:14:41 -579.485797 0.0281 BFGS: 1787 16:14:41 -579.485797 0.0280 BFGS: 1788 16:14:42 -579.485797 0.0278 BFGS: 1789 16:14:42 -579.485799 0.0286 BFGS: 1790 16:14:42 -579.485802 0.0302 BFGS: 1791 16:14:42 -579.485810 0.0407 BFGS: 1792 16:14:42 -579.485833 0.0586 BFGS: 1793 16:14:42 -579.485890 0.0873 BFGS: 1794 16:14:42 -579.486040 0.1335 BFGS: 1795 16:14:42 -579.486427 0.2061 BFGS: 1796 16:14:42 -579.487414 0.3186 BFGS: 1797 16:14:42 -579.488530 0.3834 BFGS: 1798 16:14:42 -579.489797 0.4217 BFGS: 1799 16:14:42 -579.491162 0.4452 BFGS: 1800 16:14:42 -579.492575 0.4608 BFGS: 1801 16:14:42 -579.494028 0.4700 BFGS: 1802 16:14:42 -579.495544 0.4716 BFGS: 1803 16:14:42 -579.497034 0.4702 BFGS: 1804 16:14:42 -579.498530 0.4659 BFGS: 1805 16:14:42 -579.500012 0.4577 BFGS: 1806 16:14:42 -579.501462 0.4477 BFGS: 1807 16:14:42 -579.502883 0.4412 BFGS: 1808 16:14:43 -579.504293 0.4307 BFGS: 1809 16:14:43 -579.505665 0.4183 BFGS: 1810 16:14:43 -579.507006 0.4045 BFGS: 1811 16:14:43 -579.508306 0.3897 BFGS: 1812 16:14:43 -579.509565 0.3746 BFGS: 1813 16:14:43 -579.510784 0.3594 BFGS: 1814 16:14:43 -579.511987 0.3449 BFGS: 1815 16:14:43 -579.513173 0.3312 BFGS: 1816 16:14:43 -579.514370 0.3183 BFGS: 1817 16:14:43 -579.515657 0.3028 BFGS: 1818 16:14:43 -579.516932 0.2870 BFGS: 1819 16:14:43 -579.518222 0.2718 BFGS: 1820 16:14:43 -579.519566 0.2544 BFGS: 1821 16:14:43 -579.521011 0.2357 BFGS: 1822 16:14:43 -579.522575 0.2150 BFGS: 1823 16:14:43 -579.524551 0.1858 BFGS: 1824 16:14:43 -579.526730 0.1520 BFGS: 1825 16:14:43 -579.529290 0.1151 BFGS: 1826 16:14:43 -579.532360 0.0851 BFGS: 1827 16:14:44 -579.536196 0.0649 BFGS: 1828 16:14:44 -579.541041 0.0681 BFGS: 1829 16:14:44 -579.546857 0.0930 BFGS: 1830 16:14:44 -579.553484 0.1433 BFGS: 1831 16:14:44 -579.560961 0.1905 BFGS: 1832 16:14:44 -579.569290 0.2354 BFGS: 1833 16:14:44 -579.578436 0.2757 BFGS: 1834 16:14:44 -579.588242 0.3101 BFGS: 1835 16:14:44 -579.597318 0.3354 BFGS: 1836 16:14:44 -579.606131 0.3550 BFGS: 1837 16:14:44 -579.614604 0.3719 BFGS: 1838 16:14:44 -579.622697 0.3850 BFGS: 1839 16:14:44 -579.630316 0.3954 BFGS: 1840 16:14:44 -579.637694 0.4023 BFGS: 1841 16:14:44 -579.644524 0.4070 BFGS: 1842 16:14:44 -579.650949 0.4061 BFGS: 1843 16:14:44 -579.657012 0.3996 BFGS: 1844 16:14:44 -579.662765 0.3883 BFGS: 1845 16:14:44 -579.668286 0.3729 BFGS: 1846 16:14:45 -579.673689 0.3536 BFGS: 1847 16:14:45 -579.678832 0.3314 BFGS: 1848 16:14:45 -579.683969 0.3056 BFGS: 1849 16:14:45 -579.689028 0.2776 BFGS: 1850 16:14:45 -579.693973 0.2746 BFGS: 1851 16:14:45 -579.698821 0.2701 BFGS: 1852 16:14:45 -579.703461 0.2712 BFGS: 1853 16:14:45 -579.708115 0.2635 BFGS: 1854 16:14:45 -579.712456 0.2634 BFGS: 1855 16:14:45 -579.716739 0.2532 BFGS: 1856 16:14:45 -579.720729 0.2502 BFGS: 1857 16:14:45 -579.724593 0.2388 BFGS: 1858 16:14:45 -579.728095 0.2342 BFGS: 1859 16:14:45 -579.731445 0.2213 BFGS: 1860 16:14:45 -579.734448 0.2149 BFGS: 1861 16:14:45 -579.737280 0.2009 BFGS: 1862 16:14:45 -579.739769 0.1933 BFGS: 1863 16:14:45 -579.742038 0.1820 BFGS: 1864 16:14:45 -579.744060 0.1791 BFGS: 1865 16:14:45 -579.745850 0.1757 BFGS: 1866 16:14:46 -579.747428 0.1717 BFGS: 1867 16:14:46 -579.748835 0.1751 BFGS: 1868 16:14:46 -579.750065 0.1827 BFGS: 1869 16:14:46 -579.751167 0.1895 BFGS: 1870 16:14:46 -579.752128 0.1918 BFGS: 1871 16:14:46 -579.752986 0.1943 BFGS: 1872 16:14:46 -579.753750 0.1928 BFGS: 1873 16:14:46 -579.754455 0.1911 BFGS: 1874 16:14:46 -579.755106 0.1861 BFGS: 1875 16:14:46 -579.755733 0.1804 BFGS: 1876 16:14:46 -579.756337 0.1730 BFGS: 1877 16:14:46 -579.756939 0.1641 BFGS: 1878 16:14:46 -579.757533 0.1573 BFGS: 1879 16:14:46 -579.758121 0.1468 BFGS: 1880 16:14:46 -579.758696 0.1376 BFGS: 1881 16:14:46 -579.759286 0.1266 BFGS: 1882 16:14:47 -579.759881 0.1170 BFGS: 1883 16:14:47 -579.760482 0.1074 BFGS: 1884 16:14:47 -579.761087 0.0980 BFGS: 1885 16:14:47 -579.761658 0.0895 BFGS: 1886 16:14:47 -579.762164 0.0843 BFGS: 1887 16:14:47 -579.749188 0.7249 BFGS: 1888 16:14:47 -579.760427 0.3577 BFGS: 1889 16:14:47 -579.762844 0.2139 BFGS: 1890 16:14:47 -579.763816 0.1307 BFGS: 1891 16:14:47 -579.764451 0.0952 BFGS: 1892 16:14:47 -579.764991 0.0937 BFGS: 1893 16:14:47 -579.765542 0.0924 BFGS: 1894 16:14:47 -579.766071 0.1080 BFGS: 1895 16:14:47 -579.766627 0.1355 BFGS: 1896 16:14:47 -579.767175 0.1614 BFGS: 1897 16:14:47 -579.767766 0.1870 BFGS: 1898 16:14:48 -579.768349 0.2120 BFGS: 1899 16:14:48 -579.768959 0.2354 BFGS: 1900 16:14:48 -579.769606 0.2580 BFGS: 1901 16:14:48 -579.770262 0.2793 BFGS: 1902 16:14:48 -579.770950 0.2994 BFGS: 1903 16:14:48 -579.771662 0.3177 BFGS: 1904 16:14:48 -579.772401 0.3350 BFGS: 1905 16:14:48 -579.773130 0.3510 BFGS: 1906 16:14:48 -579.773875 0.3676 BFGS: 1907 16:14:48 -579.774664 0.3829 BFGS: 1908 16:14:48 -579.775490 0.3962 BFGS: 1909 16:14:48 -579.776352 0.4073 BFGS: 1910 16:14:48 -579.777223 0.4164 BFGS: 1911 16:14:48 -579.778130 0.4232 BFGS: 1912 16:14:48 -579.779039 0.4275 BFGS: 1913 16:14:48 -579.779972 0.4296 BFGS: 1914 16:14:48 -579.780915 0.4290 BFGS: 1915 16:14:48 -579.781857 0.4254 BFGS: 1916 16:14:48 -579.782800 0.4196 BFGS: 1917 16:14:49 -579.783730 0.4107 BFGS: 1918 16:14:49 -579.784639 0.4009 BFGS: 1919 16:14:49 -579.785469 0.3938 BFGS: 1920 16:14:49 -579.786362 0.3834 BFGS: 1921 16:14:49 -579.787259 0.3692 BFGS: 1922 16:14:49 -579.788154 0.3526 BFGS: 1923 16:14:49 -579.789004 0.3363 BFGS: 1924 16:14:49 -579.789900 0.3153 BFGS: 1925 16:14:49 -579.790734 0.2987 BFGS: 1926 16:14:49 -579.791554 0.2805 BFGS: 1927 16:14:49 -579.792475 0.2575 BFGS: 1928 16:14:49 -579.793336 0.2293 BFGS: 1929 16:14:49 -579.794220 0.2004 BFGS: 1930 16:14:49 -579.795074 0.1631 BFGS: 1931 16:14:49 -579.795905 0.1302 BFGS: 1932 16:14:49 -579.796742 0.0836 BFGS: 1933 16:14:49 -579.797502 0.0466 BFGS: 1934 16:14:49 -579.798040 0.0455 BFGS: 1935 16:14:49 -579.798354 0.0458 BFGS: 1936 16:14:50 -579.798669 0.0404 BFGS: 1937 16:14:50 -579.798781 0.0294 BFGS: 1938 16:14:50 -579.798808 0.0118 BFGS: 1939 16:14:50 -579.798814 0.0086 BFGS: 1940 16:14:50 -579.798817 0.0067 BFGS: 1941 16:14:50 -579.798818 0.0070 BFGS: 1942 16:14:50 -579.798818 0.0045 BFGS: 1943 16:14:50 -579.798819 0.0029 BFGS: 1944 16:14:50 -579.798819 0.0014 BFGS: 1945 16:14:50 -579.798819 0.0008 BFGS: 1946 16:14:50 -579.798819 0.0005 BFGS: 1947 16:14:50 -579.798819 0.0002 BFGS: 1948 16:14:50 -579.798819 0.0002 BFGS: 1949 16:14:50 -579.798819 0.0001 BFGS: 1950 16:14:50 -579.798819 0.0001 BFGS: 1951 16:14:50 -579.798819 0.0000 BFGS: 1952 16:14:50 -579.798819 0.0000 BFGS: 1953 16:14:50 -579.798819 0.0000 BFGS: 1954 16:14:51 -579.798819 0.0000 BFGS: 1955 16:14:51 -579.798819 0.0000 BFGS: 1956 16:14:51 -579.798819 0.0000 BFGS: 1957 16:14:51 -579.798819 0.0000 BFGS: 1958 16:14:51 -579.798819 0.0000 BFGS: 1959 16:14:51 -579.798819 0.0000 BFGS: 1960 16:14:51 -579.798819 0.0000 BFGS: 1961 16:14:51 -579.798819 0.0000 BFGS: 1962 16:14:51 -579.798819 0.0000 BFGS: 1963 16:14:51 -579.798819 0.0000 BFGS: 1964 16:14:51 -579.798819 0.0000 BFGS: 1965 16:14:51 -579.798819 0.0000 Minimization converged after 1965 steps. Maximum force component: 6.305417108105871e-09 eV/Angstrom Maximum stress component: 8.047909925895771e-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 = [[4.14595573e-01 3.81631898e-30 9.26589657e-02] [9.14595573e-01 5.00000000e-01 9.26589657e-02] [1.06985130e-01 1.91307200e-30 5.72998735e-02] [6.06985130e-01 5.00000000e-01 5.72998735e-02] [3.14331288e-01 2.90118842e-30 9.19300732e-01] [8.14331288e-01 5.00000000e-01 9.19300732e-01] [8.23349145e-01 2.49976613e-30 6.18039108e-01] [3.23349145e-01 5.00000000e-01 6.18039108e-01] [7.04708347e-01 5.11602893e-31 5.17977230e-01] [2.04708347e-01 5.00000000e-01 5.17977230e-01] [6.97121829e-01 1.53410689e-30 8.28803480e-01] [1.97121829e-01 5.00000000e-01 8.28803480e-01] [5.23673538e-01 4.62302340e-31 8.92474572e-01] [2.36735383e-02 5.00000000e-01 8.92474572e-01] [7.25924511e-01 1.62428655e-30 1.57745581e-01] [2.25924511e-01 5.00000000e-01 1.57745581e-01] [5.33519733e-02 2.00711149e-30 6.01710760e-01] [5.53351973e-01 5.00000000e-01 6.01710760e-01] [4.27536394e-01 1.10320953e-30 7.15486928e-01] [9.27536394e-01 5.00000000e-01 7.15486928e-01] [3.20738200e-01 1.38392443e-30 3.37310788e-01] [8.20738200e-01 5.00000000e-01 3.37310788e-01] [1.22334686e-01 5.93010213e-31 3.45958884e-01] [6.22334686e-01 5.00000000e-01 3.45958884e-01] [5.12932187e-01 2.03869191e-31 1.37794368e-01] [1.29321867e-02 5.00000000e-01 1.37794368e-01] [9.25682269e-01 3.05838876e-30 4.11500427e-01] [4.25682269e-01 5.00000000e-01 4.11500427e-01] [9.54726067e-01 8.07055319e-33 2.60814355e-01] [4.54726067e-01 5.00000000e-01 2.60814355e-01] [5.30496199e-01 1.04425940e-30 4.00771352e-01] [3.04961990e-02 5.00000000e-01 4.00771352e-01] [9.94871974e-01 1.97202213e-30 3.75363872e-01] [4.94871974e-01 5.00000000e-01 3.75363872e-01] [5.56688405e-01 4.24440919e-30 2.46264774e-01] [5.66884048e-02 5.00000000e-01 2.46264774e-01] [4.89281366e-01 1.01197719e-30 2.89588846e-01] [9.89281366e-01 5.00000000e-01 2.89588846e-01] [2.23880384e-02 5.96870042e-31 2.23663421e-01] [5.22388038e-01 5.00000000e-01 2.23663421e-01] [9.63757048e-01 1.85833260e-30 5.25832596e-01] [4.63757048e-01 5.00000000e-01 5.25832596e-01] [3.96669077e-01 1.33409753e-30 4.83410417e-01] [8.96669077e-01 5.00000000e-01 4.83410417e-01] [4.22393763e-01 2.11518672e-30 3.26771016e-01] [9.22393763e-01 5.00000000e-01 3.26771016e-01] [4.63085071e-01 1.65481430e-30 4.40184424e-01] [9.63085071e-01 5.00000000e-01 4.40184424e-01]] cellpar = Cell([[19.047669786376048, -4.096057220432157e-16, 1.9473950561321618], [2.0643304545394668e-17, 2.1954573712381467, -1.0681982230427279e-16], [0.3946524286878918, -3.113781433622984e-17, 8.274858892417893]]) forces = [[-1.22163595e-10 4.78911743e-27 -7.98485804e-10] [-1.22163595e-10 4.78911743e-27 -7.98485804e-10] [-2.79340699e-10 2.92369494e-27 1.09233903e-09] [-2.79340699e-10 2.92369494e-27 1.09233903e-09] [ 4.32085928e-11 -7.57502795e-28 -5.79890719e-11] [ 4.32085928e-11 -7.57502795e-28 -5.79890719e-11] [ 4.10008022e-10 -8.27868941e-27 -1.53745338e-10] [ 4.10008022e-10 -8.27868941e-27 -1.53745338e-10] [ 2.23491274e-10 -3.48755210e-27 -4.56458778e-10] [ 2.23491274e-10 -3.48755210e-27 -4.56458778e-10] [-1.95584096e-10 3.56505655e-27 2.12969601e-10] [-1.95584096e-10 3.56505655e-27 2.12969601e-10] [ 3.08856939e-10 -5.90467074e-27 -2.36372890e-10] [ 3.08856939e-10 -5.90467074e-27 -2.36372890e-10] [ 1.66429650e-11 3.31337169e-29 -1.40451511e-10] [ 1.66429650e-11 3.31337169e-29 -1.40451511e-10] [-1.11554524e-10 -4.22935857e-28 1.01443416e-09] [-1.11554524e-10 -4.22935857e-28 1.01443416e-09] [ 1.19610868e-10 -6.90666364e-27 1.58798671e-09] [ 1.19610868e-10 -6.90666364e-27 1.58798671e-09] [-7.16217348e-10 1.38275933e-26 4.99025277e-10] [-7.16217348e-10 1.38275933e-26 4.99025277e-10] [ 5.91123662e-11 -8.47706483e-28 -1.47899794e-10] [ 5.91123662e-11 -8.47706483e-28 -1.47899794e-10] [-8.76491949e-10 2.41201001e-26 -2.00610499e-09] [-8.76491949e-10 2.41201001e-26 -2.00610499e-09] [ 9.21146951e-10 -2.11372142e-26 5.77187840e-10] [ 9.21146951e-10 -2.11372142e-26 5.77187840e-10] [ 2.99260157e-10 -2.84354770e-27 -1.27516095e-09] [ 2.99260157e-10 -2.84354770e-27 -1.27516095e-09] [ 3.13940607e-09 -6.35649200e-26 -1.11341523e-09] [ 3.13940607e-09 -6.35649200e-26 -1.11341523e-09] [ 5.26518822e-11 1.37615843e-27 -9.06511425e-10] [ 5.26518822e-11 1.37615843e-27 -9.06511425e-10] [-2.62177829e-11 -4.86845298e-27 1.97214047e-09] [-2.62177829e-11 -4.86845298e-27 1.97214047e-09] [ 2.34021561e-09 -3.87707886e-26 -3.96096284e-09] [ 2.34021561e-09 -3.87707886e-26 -3.96096284e-09] [ 2.42213463e-09 -4.60956576e-26 -1.93013759e-09] [ 2.42213463e-09 -4.60956576e-26 -1.93013759e-09] [-6.90873526e-10 1.34027093e-26 4.57949905e-10] [-6.90873526e-10 1.34027093e-26 4.57949905e-10] [-6.30541711e-09 1.19351798e-25 5.25970060e-09] [-6.30541711e-09 1.19351798e-25 5.25970060e-09] [-2.83406174e-09 5.99760170e-26 6.22767956e-11] [-2.83406174e-09 5.99760170e-26 6.22767956e-11] [ 1.80217551e-09 -3.94790890e-26 4.47694405e-10] [ 1.80217551e-09 -3.94790890e-26 4.47694405e-10]] stress = [-8.04790993e-11 -5.16315810e-11 -7.44654996e-11 5.09336998e-27 2.58870710e-11 -5.26745734e-27] energy per atom = -12.079142061414947 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0