element(s): ['Mg', 'Si'] AFLOW prototype label: A5B6_mC22_12_a2i_3i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['15.8764', '0.25123454', '0.99731677', '156.3372', '0.77961926', '0.95191906', '0.33854139', '0.43160421', '0.84694271', '0.30220914', '0.42412991', '0.72922361', '0.042526928', '0.34268373'] Parameter values for parameter set 1: ['15.1295', '0.26900426', '0.94182227', '152.7645', '0.27844523', '0.93445559', '0.79545694', '0.37240415', '0.3879689', '0.33007323', '0.93248623', '0.74021534', '0.57680354', '0.36828704'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.77961926 0. 0.95191906] [0.33854139 0. 0.43160421] [0.84694271 0. 0.30220914] [0.42412991 0. 0.72922361] [0.04252693 0. 0.34268373]] spacegroup = 12 cell = [[15.8764, 0, 0], [0, 3.9887, 0], [-14.502547454912, 0, 6.3549460861621]] ========================================= Step Time Energy fmax BFGS: 0 13:06:14 -82.664257 6.2152 BFGS: 1 13:06:14 -85.438232 6.2810 BFGS: 2 13:06:14 -88.358103 6.3308 BFGS: 3 13:06:15 -91.257522 6.3560 BFGS: 4 13:06:15 -93.940521 6.3512 BFGS: 5 13:06:15 -96.342140 6.3165 BFGS: 6 13:06:15 -98.504218 6.2556 BFGS: 7 13:06:15 -100.454085 6.1524 BFGS: 8 13:06:15 -102.220108 6.0023 BFGS: 9 13:06:16 -103.840149 5.8358 BFGS: 10 13:06:16 -105.331927 5.6252 BFGS: 11 13:06:16 -106.693017 5.3874 BFGS: 12 13:06:16 -107.911546 5.1616 BFGS: 13 13:06:16 -108.974981 4.9283 BFGS: 14 13:06:16 -109.910644 4.6903 BFGS: 15 13:06:16 -110.754861 4.4538 BFGS: 16 13:06:16 -111.539670 4.2315 BFGS: 17 13:06:16 -112.289443 4.0309 BFGS: 18 13:06:16 -113.021053 3.8497 BFGS: 19 13:06:16 -113.747564 3.6940 BFGS: 20 13:06:17 -114.476598 3.5634 BFGS: 21 13:06:17 -115.211183 3.4704 BFGS: 22 13:06:17 -115.948704 3.3918 BFGS: 23 13:06:17 -116.685034 3.3284 BFGS: 24 13:06:17 -117.413499 3.2805 BFGS: 25 13:06:17 -118.126104 3.3378 BFGS: 26 13:06:17 -118.814089 3.4886 BFGS: 27 13:06:17 -119.469955 3.6069 BFGS: 28 13:06:18 -120.089003 3.6858 BFGS: 29 13:06:18 -120.669217 3.7267 BFGS: 30 13:06:18 -121.212177 3.7308 BFGS: 31 13:06:18 -121.721886 3.7044 BFGS: 32 13:06:18 -122.203557 3.6487 BFGS: 33 13:06:18 -122.660925 3.5666 BFGS: 34 13:06:18 -123.098639 3.4685 BFGS: 35 13:06:19 -123.520650 3.3559 BFGS: 36 13:06:19 -123.930514 3.2381 BFGS: 37 13:06:19 -124.331049 3.1126 BFGS: 38 13:06:19 -124.724751 3.0307 BFGS: 39 13:06:19 -125.113468 3.0478 BFGS: 40 13:06:19 -125.499003 3.0647 BFGS: 41 13:06:19 -125.882353 3.0812 BFGS: 42 13:06:19 -126.264837 3.0987 BFGS: 43 13:06:19 -126.646801 3.1193 BFGS: 44 13:06:19 -127.029329 3.1417 BFGS: 45 13:06:20 -127.411576 3.1800 BFGS: 46 13:06:20 -127.794423 3.2050 BFGS: 47 13:06:20 -128.177252 3.2396 BFGS: 48 13:06:20 -128.560807 3.2694 BFGS: 49 13:06:20 -128.944602 3.2951 BFGS: 50 13:06:20 -129.328044 3.3139 BFGS: 51 13:06:20 -129.710286 3.3401 BFGS: 52 13:06:20 -130.091222 3.3792 BFGS: 53 13:06:20 -130.470206 3.4220 BFGS: 54 13:06:21 -130.846867 3.4653 BFGS: 55 13:06:21 -131.220619 3.5105 BFGS: 56 13:06:21 -131.591146 3.5571 BFGS: 57 13:06:21 -131.958208 3.6046 BFGS: 58 13:06:21 -132.322050 3.6525 BFGS: 59 13:06:21 -132.681962 3.6997 BFGS: 60 13:06:21 -133.038847 3.7479 BFGS: 61 13:06:21 -133.392681 3.7931 BFGS: 62 13:06:21 -133.743595 3.8377 BFGS: 63 13:06:21 -134.092046 3.8764 BFGS: 64 13:06:22 -134.438329 3.9137 BFGS: 65 13:06:22 -134.782681 3.9460 BFGS: 66 13:06:22 -135.125433 3.9756 BFGS: 67 13:06:22 -135.466614 3.9976 BFGS: 68 13:06:22 -135.806369 4.0159 BFGS: 69 13:06:22 -136.144729 4.0273 BFGS: 70 13:06:22 -136.481732 4.0338 BFGS: 71 13:06:22 -136.817255 4.0328 BFGS: 72 13:06:22 -137.151841 4.0282 BFGS: 73 13:06:22 -137.484199 4.0121 BFGS: 74 13:06:22 -137.814614 3.9908 BFGS: 75 13:06:22 -138.142875 3.9604 BFGS: 76 13:06:23 -138.468800 3.9233 BFGS: 77 13:06:23 -138.792137 3.8815 BFGS: 78 13:06:23 -139.112615 3.9754 BFGS: 79 13:06:23 -139.429911 4.1108 BFGS: 80 13:06:23 -139.743635 4.2471 BFGS: 81 13:06:23 -140.053384 4.3835 BFGS: 82 13:06:23 -140.359041 4.5190 BFGS: 83 13:06:23 -140.660354 4.6550 BFGS: 84 13:06:23 -140.957126 4.7904 BFGS: 85 13:06:23 -141.249287 4.9239 BFGS: 86 13:06:23 -141.536769 5.0530 BFGS: 87 13:06:23 -141.819350 5.1842 BFGS: 88 13:06:24 -142.097291 5.3123 BFGS: 89 13:06:24 -142.370271 5.4384 BFGS: 90 13:06:24 -142.638634 5.5618 BFGS: 91 13:06:24 -142.902413 5.6811 BFGS: 92 13:06:24 -143.161807 5.7955 BFGS: 93 13:06:24 -143.416998 5.9043 BFGS: 94 13:06:24 -143.668162 6.0074 BFGS: 95 13:06:24 -143.915540 6.1051 BFGS: 96 13:06:24 -144.159578 6.1852 BFGS: 97 13:06:24 -144.400214 6.2675 BFGS: 98 13:06:25 -144.638021 6.3435 BFGS: 99 13:06:25 -144.872733 6.4113 BFGS: 100 13:06:25 -145.104971 6.4703 BFGS: 101 13:06:25 -145.335410 6.5178 BFGS: 102 13:06:25 -145.563879 6.5547 BFGS: 103 13:06:25 -145.791046 6.5843 BFGS: 104 13:06:25 -146.017387 6.6049 BFGS: 105 13:06:25 -146.243381 6.6137 BFGS: 106 13:06:25 -146.469431 6.6132 BFGS: 107 13:06:26 -146.695957 6.6022 BFGS: 108 13:06:26 -146.923439 6.5825 BFGS: 109 13:06:26 -147.152176 6.5517 BFGS: 110 13:06:26 -147.382634 6.5121 BFGS: 111 13:06:26 -147.614920 6.4640 BFGS: 112 13:06:26 -147.849498 6.4092 BFGS: 113 13:06:26 -148.086436 6.3456 BFGS: 114 13:06:26 -148.325702 6.2777 BFGS: 115 13:06:26 -148.567674 6.2064 BFGS: 116 13:06:26 -148.812447 6.1331 BFGS: 117 13:06:27 -149.060021 6.0535 BFGS: 118 13:06:27 -149.309799 5.9707 BFGS: 119 13:06:27 -149.561924 5.8858 BFGS: 120 13:06:27 -149.816579 5.8091 BFGS: 121 13:06:27 -150.073414 5.7227 BFGS: 122 13:06:27 -150.332073 5.6353 BFGS: 123 13:06:27 -150.592530 5.5491 BFGS: 124 13:06:27 -150.854607 5.4631 BFGS: 125 13:06:27 -151.118147 5.3775 BFGS: 126 13:06:27 -151.383091 5.2966 BFGS: 127 13:06:27 -151.649611 5.2119 BFGS: 128 13:06:27 -151.916105 5.1314 BFGS: 129 13:06:27 -152.183603 5.0512 BFGS: 130 13:06:27 -152.452708 4.9747 BFGS: 131 13:06:28 -152.722193 4.8978 BFGS: 132 13:06:28 -152.992376 4.8216 BFGS: 133 13:06:28 -153.263115 4.7464 BFGS: 134 13:06:28 -153.533472 4.6723 BFGS: 135 13:06:28 -153.803157 4.5987 BFGS: 136 13:06:28 -154.072551 4.5221 BFGS: 137 13:06:28 -154.339926 4.4461 BFGS: 138 13:06:28 -154.606660 4.4782 BFGS: 139 13:06:29 -154.873274 4.6093 BFGS: 140 13:06:29 -155.141448 4.7375 BFGS: 141 13:06:29 -155.413240 4.8743 BFGS: 142 13:06:29 -155.690393 5.0015 BFGS: 143 13:06:29 -155.962357 5.1225 BFGS: 144 13:06:29 -156.232127 5.2209 BFGS: 145 13:06:30 -156.502074 5.3069 BFGS: 146 13:06:30 -156.774091 5.3692 BFGS: 147 13:06:30 -157.049275 5.4179 BFGS: 148 13:06:30 -157.328225 5.4457 BFGS: 149 13:06:30 -157.610629 5.4621 BFGS: 150 13:06:30 -157.897437 5.4613 BFGS: 151 13:06:30 -158.188340 5.4502 BFGS: 152 13:06:31 -158.480777 5.4293 BFGS: 153 13:06:31 -158.771317 5.4855 BFGS: 154 13:06:31 -159.065931 5.5704 BFGS: 155 13:06:31 -159.363406 5.6539 BFGS: 156 13:06:31 -159.662487 5.7366 BFGS: 157 13:06:31 -159.962480 5.8143 BFGS: 158 13:06:32 -160.259754 5.8990 BFGS: 159 13:06:32 -160.557903 5.9827 BFGS: 160 13:06:32 -160.856381 6.0655 BFGS: 161 13:06:32 -161.155031 6.1444 BFGS: 162 13:06:32 -161.454161 6.2267 BFGS: 163 13:06:33 -161.746922 6.3101 BFGS: 164 13:06:33 -162.041519 6.3921 BFGS: 165 13:06:33 -162.336401 6.4709 BFGS: 166 13:06:33 -162.633640 6.5463 BFGS: 167 13:06:33 -162.933377 6.6163 BFGS: 168 13:06:33 -163.234959 6.6898 BFGS: 169 13:06:34 -163.533434 6.7619 BFGS: 170 13:06:34 -163.833395 6.8313 BFGS: 171 13:06:34 -164.139288 6.8951 BFGS: 172 13:06:34 -164.450881 6.9548 BFGS: 173 13:06:34 -164.765689 7.0102 BFGS: 174 13:06:35 -165.086005 7.0651 BFGS: 175 13:06:35 -165.415687 7.1136 BFGS: 176 13:06:35 -165.756185 7.1554 BFGS: 177 13:06:35 -166.108357 7.1918 BFGS: 178 13:06:35 -166.474053 7.2214 BFGS: 179 13:06:36 -166.854865 7.2436 BFGS: 180 13:06:36 -167.252597 7.2575 BFGS: 181 13:06:36 -167.668918 7.2622 BFGS: 182 13:06:36 -168.106059 7.2566 BFGS: 183 13:06:36 -168.565938 7.2374 BFGS: 184 13:06:37 -169.038109 7.2044 BFGS: 185 13:06:37 -169.518943 7.1547 BFGS: 186 13:06:37 -170.009371 7.0866 BFGS: 187 13:06:37 -170.510224 6.9971 BFGS: 188 13:06:38 -171.019322 6.8963 BFGS: 189 13:06:38 -171.542629 6.7577 BFGS: 190 13:06:38 -172.078592 6.5896 BFGS: 191 13:06:38 -172.628585 6.3864 BFGS: 192 13:06:38 -173.191868 6.1422 BFGS: 193 13:06:39 -173.741806 5.8686 BFGS: 194 13:06:39 -174.232218 5.5870 BFGS: 195 13:06:39 -174.671733 5.3063 BFGS: 196 13:06:39 -175.067885 5.0233 BFGS: 197 13:06:39 -175.425656 4.7519 BFGS: 198 13:06:40 -175.751458 4.4760 BFGS: 199 13:06:40 -176.047352 4.2136 BFGS: 200 13:06:40 -176.318889 3.9482 BFGS: 201 13:06:40 -176.565877 3.6993 BFGS: 202 13:06:40 -176.793278 3.4532 BFGS: 203 13:06:41 -177.000490 3.2182 BFGS: 204 13:06:41 -177.191525 2.9857 BFGS: 205 13:06:41 -177.366648 2.7746 BFGS: 206 13:06:41 -177.528129 2.5605 BFGS: 207 13:06:41 -177.676534 2.3585 BFGS: 208 13:06:42 -177.813752 2.1612 BFGS: 209 13:06:42 -177.940703 2.0416 BFGS: 210 13:06:42 -178.058515 2.0801 BFGS: 211 13:06:42 -178.168175 2.1148 BFGS: 212 13:06:42 -178.270720 2.1398 BFGS: 213 13:06:43 -178.367006 2.1599 BFGS: 214 13:06:43 -178.457912 2.1720 BFGS: 215 13:06:43 -178.544210 2.1789 BFGS: 216 13:06:43 -178.626659 2.1787 BFGS: 217 13:06:43 -178.705918 2.1737 BFGS: 218 13:06:44 -178.782626 2.1623 BFGS: 219 13:06:44 -178.857460 2.1498 BFGS: 220 13:06:44 -178.930794 2.1259 BFGS: 221 13:06:44 -179.003256 2.0973 BFGS: 222 13:06:44 -179.075245 2.0637 BFGS: 223 13:06:44 -179.147169 2.0239 BFGS: 224 13:06:45 -179.219408 1.9781 BFGS: 225 13:06:45 -179.292331 1.9257 BFGS: 226 13:06:45 -179.366210 1.8632 BFGS: 227 13:06:45 -179.441241 1.7955 BFGS: 228 13:06:45 -179.517860 1.7677 BFGS: 229 13:06:45 -179.596389 1.7490 BFGS: 230 13:06:45 -179.676838 1.7197 BFGS: 231 13:06:45 -179.759771 1.6822 BFGS: 232 13:06:45 -179.845427 1.6240 BFGS: 233 13:06:46 -179.934594 1.5397 BFGS: 234 13:06:46 -180.028704 1.4147 BFGS: 235 13:06:46 -180.110477 1.2590 BFGS: 236 13:06:46 -180.176967 1.0772 BFGS: 237 13:06:46 -180.242703 0.9125 BFGS: 238 13:06:46 -180.289286 0.7481 BFGS: 239 13:06:46 -180.325863 0.6791 BFGS: 240 13:06:46 -180.356541 0.6218 BFGS: 241 13:06:46 -180.381633 0.5367 BFGS: 242 13:06:46 -180.400874 0.4144 BFGS: 243 13:06:46 -180.413962 0.3061 BFGS: 244 13:06:46 -180.420463 0.2618 BFGS: 245 13:06:46 -180.425943 0.2274 BFGS: 246 13:06:47 -180.433288 0.2000 BFGS: 247 13:06:47 -180.436584 0.1576 BFGS: 248 13:06:47 -180.437678 0.1490 BFGS: 249 13:06:47 -180.438228 0.0772 BFGS: 250 13:06:47 -180.438830 0.0678 BFGS: 251 13:06:47 -180.439472 0.0666 BFGS: 252 13:06:47 -180.439753 0.0691 BFGS: 253 13:06:47 -180.439921 0.0722 BFGS: 254 13:06:47 -180.440014 0.0751 BFGS: 255 13:06:47 -180.440087 0.0780 BFGS: 256 13:06:47 -180.440141 0.0793 BFGS: 257 13:06:47 -180.440183 0.0793 BFGS: 258 13:06:47 -180.440206 0.0782 BFGS: 259 13:06:47 -180.440243 0.0738 BFGS: 260 13:06:47 -180.440264 0.0731 BFGS: 261 13:06:47 -180.440381 0.0721 BFGS: 262 13:06:47 -180.440477 0.0721 BFGS: 263 13:06:48 -180.440625 0.0711 BFGS: 264 13:06:48 -180.440730 0.0693 BFGS: 265 13:06:48 -180.440758 0.0726 BFGS: 266 13:06:48 -180.440771 0.0747 BFGS: 267 13:06:48 -180.440786 0.0762 BFGS: 268 13:06:48 -180.440827 0.0792 BFGS: 269 13:06:49 -180.440916 0.0831 BFGS: 270 13:06:49 -180.441130 0.0889 BFGS: 271 13:06:49 -180.441616 0.1070 BFGS: 272 13:06:49 -180.442536 0.1445 BFGS: 273 13:06:49 -180.443550 0.1694 BFGS: 274 13:06:50 -180.444667 0.1872 BFGS: 275 13:06:50 -180.445859 0.2003 BFGS: 276 13:06:50 -180.447126 0.2104 BFGS: 277 13:06:50 -180.448395 0.2191 BFGS: 278 13:06:50 -180.449699 0.2266 BFGS: 279 13:06:50 -180.451027 0.2326 BFGS: 280 13:06:50 -180.452367 0.2384 BFGS: 281 13:06:50 -180.453723 0.2430 BFGS: 282 13:06:50 -180.455092 0.2470 BFGS: 283 13:06:51 -180.456470 0.2504 BFGS: 284 13:06:51 -180.457855 0.2536 BFGS: 285 13:06:51 -180.459251 0.2563 BFGS: 286 13:06:51 -180.460667 0.2586 BFGS: 287 13:06:51 -180.462129 0.2596 BFGS: 288 13:06:51 -180.463605 0.2615 BFGS: 289 13:06:51 -180.465098 0.2623 BFGS: 290 13:06:52 -180.466610 0.2629 BFGS: 291 13:06:52 -180.468143 0.2631 BFGS: 292 13:06:52 -180.469698 0.2629 BFGS: 293 13:06:52 -180.471280 0.2619 BFGS: 294 13:06:52 -180.472910 0.2613 BFGS: 295 13:06:52 -180.474700 0.2577 BFGS: 296 13:06:52 -180.476489 0.2541 BFGS: 297 13:06:53 -180.478279 0.2504 BFGS: 298 13:06:53 -180.480069 0.2466 BFGS: 299 13:06:53 -180.481864 0.2427 BFGS: 300 13:06:53 -180.483663 0.2384 BFGS: 301 13:06:53 -180.485461 0.2342 BFGS: 302 13:06:53 -180.487260 0.2297 BFGS: 303 13:06:54 -180.489059 0.2251 BFGS: 304 13:06:54 -180.490856 0.2262 BFGS: 305 13:06:54 -180.492703 0.2329 BFGS: 306 13:06:54 -180.494592 0.2375 BFGS: 307 13:06:54 -180.496477 0.2446 BFGS: 308 13:06:54 -180.498357 0.2512 BFGS: 309 13:06:55 -180.500231 0.2578 BFGS: 310 13:06:55 -180.502100 0.2646 BFGS: 311 13:06:55 -180.503970 0.2709 BFGS: 312 13:06:55 -180.505828 0.2791 BFGS: 313 13:06:55 -180.507692 0.2859 BFGS: 314 13:06:55 -180.509645 0.2920 BFGS: 315 13:06:55 -180.511569 0.2991 BFGS: 316 13:06:56 -180.513469 0.3056 BFGS: 317 13:06:56 -180.515346 0.3120 BFGS: 318 13:06:56 -180.517203 0.3158 BFGS: 319 13:06:56 -180.519061 0.3238 BFGS: 320 13:06:56 -180.520895 0.3305 BFGS: 321 13:06:56 -180.522701 0.3369 BFGS: 322 13:06:56 -180.524478 0.3430 BFGS: 323 13:06:56 -180.526227 0.3490 BFGS: 324 13:06:56 -180.527945 0.3548 BFGS: 325 13:06:56 -180.529630 0.3604 BFGS: 326 13:06:57 -180.531288 0.3659 BFGS: 327 13:06:57 -180.532910 0.3716 BFGS: 328 13:06:57 -180.534496 0.3768 BFGS: 329 13:06:57 -180.536044 0.3816 BFGS: 330 13:06:57 -180.537551 0.3861 BFGS: 331 13:06:57 -180.539016 0.3904 BFGS: 332 13:06:57 -180.540438 0.3943 BFGS: 333 13:06:57 -180.541814 0.3980 BFGS: 334 13:06:57 -180.543145 0.4013 BFGS: 335 13:06:58 -180.544434 0.4042 BFGS: 336 13:06:58 -180.545673 0.4093 BFGS: 337 13:06:58 -180.546864 0.4165 BFGS: 338 13:06:58 -180.548009 0.4232 BFGS: 339 13:06:58 -180.549109 0.4293 BFGS: 340 13:06:58 -180.550167 0.4356 BFGS: 341 13:06:58 -180.551176 0.4416 BFGS: 342 13:06:59 -180.552161 0.4492 BFGS: 343 13:06:59 -180.553120 0.4548 BFGS: 344 13:06:59 -180.554051 0.4598 BFGS: 345 13:06:59 -180.554959 0.4640 BFGS: 346 13:06:59 -180.555852 0.4676 BFGS: 347 13:06:59 -180.556744 0.4704 BFGS: 348 13:06:59 -180.557649 0.4725 BFGS: 349 13:07:00 -180.558584 0.4736 BFGS: 350 13:07:00 -180.559569 0.4737 BFGS: 351 13:07:00 -180.560623 0.4728 BFGS: 352 13:07:00 -180.561769 0.4707 BFGS: 353 13:07:00 -180.563028 0.4668 BFGS: 354 13:07:00 -180.564383 0.4628 BFGS: 355 13:07:00 -180.565906 0.4569 BFGS: 356 13:07:00 -180.567603 0.4492 BFGS: 357 13:07:00 -180.569487 0.4398 BFGS: 358 13:07:00 -180.571569 0.4290 BFGS: 359 13:07:00 -180.573868 0.4435 BFGS: 360 13:07:00 -180.576397 0.4565 BFGS: 361 13:07:01 -180.579118 0.4681 BFGS: 362 13:07:01 -180.582095 0.4777 BFGS: 363 13:07:01 -180.585318 0.4851 BFGS: 364 13:07:01 -180.588785 0.4898 BFGS: 365 13:07:01 -180.592488 0.4912 BFGS: 366 13:07:01 -180.596338 0.4889 BFGS: 367 13:07:02 -180.600423 0.4813 BFGS: 368 13:07:02 -180.604657 0.4676 BFGS: 369 13:07:02 -180.608982 0.4458 BFGS: 370 13:07:02 -180.613297 0.4118 BFGS: 371 13:07:02 -180.617467 0.3593 BFGS: 372 13:07:03 -180.620976 0.2729 BFGS: 373 13:07:03 -180.622656 0.2081 BFGS: 374 13:07:03 -180.624579 0.1645 BFGS: 375 13:07:03 -180.626070 0.0999 BFGS: 376 13:07:03 -180.626798 0.0392 BFGS: 377 13:07:03 -180.626993 0.0279 BFGS: 378 13:07:03 -180.627184 0.0193 BFGS: 379 13:07:04 -180.627312 0.0120 BFGS: 380 13:07:04 -180.627367 0.0045 BFGS: 381 13:07:04 -180.627374 0.0014 BFGS: 382 13:07:04 -180.627374 0.0008 BFGS: 383 13:07:04 -180.627374 0.0005 BFGS: 384 13:07:04 -180.627374 0.0001 BFGS: 385 13:07:04 -180.627374 0.0000 BFGS: 386 13:07:04 -180.627374 0.0000 BFGS: 387 13:07:04 -180.627374 0.0000 BFGS: 388 13:07:04 -180.627374 0.0000 BFGS: 389 13:07:05 -180.627374 0.0000 BFGS: 390 13:07:05 -180.627374 0.0000 BFGS: 391 13:07:05 -180.627374 0.0000 Minimization converged after 391 steps. Maximum force component: 3.997147757637311e-09 eV/Angstrom Maximum stress component: 1.756232140542983e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 7.44118780e-17] [8.39750308e-01 1.25874310e-31 2.07426249e-03] [1.60249692e-01 2.93949009e-33 9.97925738e-01] [3.39750308e-01 5.00000000e-01 2.07426249e-03] [6.60249692e-01 5.00000000e-01 9.97925738e-01] [2.96312648e-01 1.64183883e-32 3.79128823e-01] [7.03687352e-01 0.00000000e+00 6.20871177e-01] [7.96312648e-01 5.00000000e-01 3.79128823e-01] [2.03687352e-01 5.00000000e-01 6.20871177e-01] [8.76661913e-01 0.00000000e+00 3.25525528e-01] [1.23338087e-01 8.75647376e-32 6.74474472e-01] [3.76661913e-01 5.00000000e-01 3.25525528e-01] [6.23338087e-01 5.00000000e-01 6.74474472e-01] [3.45387981e-01 3.28367766e-32 6.40344856e-01] [6.54612019e-01 2.46275825e-32 3.59655144e-01] [8.45387981e-01 5.00000000e-01 6.40344856e-01] [1.54612019e-01 5.00000000e-01 3.59655144e-01] [9.95588053e-01 5.47279610e-33 3.07561641e-01] [4.41194724e-03 4.37823688e-32 6.92438359e-01] [4.95588053e-01 5.00000000e-01 3.07561641e-01] [5.04411947e-01 5.00000000e-01 6.92438359e-01]] cellpar = Cell([[16.16630263319727, 7.403213710261017e-17, -2.2159278461850254], [-3.6139850071469137e-17, 2.252221974586408, -7.122585694859659e-17], [-13.237000001649042, -1.5314749857099439e-16, 7.7823942229561425]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.45361167e-10 -3.32606935e-27 9.65400867e-11] [ 7.45361167e-10 3.32606935e-27 -9.65400867e-11] [-7.45361167e-10 -3.32606935e-27 9.65400867e-11] [ 7.45361167e-10 3.32606935e-27 -9.65400867e-11] [-4.22181962e-10 4.68735119e-26 -3.09007503e-09] [ 4.22181962e-10 -4.68735119e-26 3.09007503e-09] [-4.22181962e-10 4.68735119e-26 -3.09007503e-09] [ 4.22181962e-10 -4.68735119e-26 3.09007503e-09] [-2.35484310e-09 1.85668475e-26 -1.57028592e-09] [ 2.35484310e-09 -1.85668753e-26 1.57028592e-09] [-2.35484310e-09 1.85668753e-26 -1.57028592e-09] [ 2.35484310e-09 -1.85669308e-26 1.57028592e-09] [ 2.55011320e-09 -2.13462894e-26 1.78045505e-09] [-2.55011320e-09 2.13462894e-26 -1.78045505e-09] [ 2.55011320e-09 -2.13462894e-26 1.78045505e-09] [-2.55011320e-09 2.13462894e-26 -1.78045505e-09] [-5.01118870e-10 6.07435884e-26 -3.99714776e-09] [ 5.01118870e-10 -6.07438105e-26 3.99714776e-09] [-5.01118870e-10 6.07438105e-26 -3.99714776e-09] [ 5.01118870e-10 -6.07438660e-26 3.99714776e-09]] stress = [-1.75623214e-10 8.88041139e-11 1.82467910e-11 -8.06685180e-28 -4.42420880e-11 -2.67343624e-27] energy per atom = -8.210335200904346 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.27844523 0. 0.93445559] [0.79545694 0. 0.37240415] [0.3879689 0. 0.33007323] [0.93248623 0. 0.74021534] [0.57680354 0. 0.36828704]] spacegroup = 12 cell = [[15.1295, 0, 0], [0, 4.0699, 0], [-12.66952269193, 0, 6.5211766766957]] ========================================= Step Time Energy fmax BFGS: 0 13:07:08 -88.473615 6.0585 BFGS: 1 13:07:08 -91.280626 6.0768 BFGS: 2 13:07:08 -93.993866 6.0902 BFGS: 3 13:07:08 -96.518422 6.1347 BFGS: 4 13:07:08 -98.616423 6.1339 BFGS: 5 13:07:08 -100.375297 6.0653 BFGS: 6 13:07:09 -101.883843 5.9409 BFGS: 7 13:07:09 -103.217674 5.7684 BFGS: 8 13:07:09 -104.396323 5.5608 BFGS: 9 13:07:09 -105.430351 5.3221 BFGS: 10 13:07:09 -106.346260 5.0646 BFGS: 11 13:07:09 -107.169402 4.8069 BFGS: 12 13:07:09 -107.926515 4.5445 BFGS: 13 13:07:09 -108.634391 4.3020 BFGS: 14 13:07:10 -109.312802 4.0595 BFGS: 15 13:07:10 -109.965142 3.8930 BFGS: 16 13:07:10 -110.599075 3.7629 BFGS: 17 13:07:10 -111.219947 3.6564 BFGS: 18 13:07:10 -111.835886 3.5551 BFGS: 19 13:07:10 -112.449141 3.4710 BFGS: 20 13:07:10 -113.063967 3.3920 BFGS: 21 13:07:10 -113.681556 3.4783 BFGS: 22 13:07:10 -114.302434 3.8316 BFGS: 23 13:07:10 -114.925456 4.1896 BFGS: 24 13:07:11 -115.549598 4.5479 BFGS: 25 13:07:11 -116.174120 4.9073 BFGS: 26 13:07:11 -116.798762 5.2712 BFGS: 27 13:07:11 -117.421775 5.6306 BFGS: 28 13:07:11 -118.041783 5.9855 BFGS: 29 13:07:11 -118.657226 6.3375 BFGS: 30 13:07:11 -119.267189 6.6861 BFGS: 31 13:07:11 -119.870857 7.0265 BFGS: 32 13:07:11 -120.466176 7.3658 BFGS: 33 13:07:11 -121.051649 7.6937 BFGS: 34 13:07:12 -121.627040 8.0181 BFGS: 35 13:07:12 -122.188043 8.3287 BFGS: 36 13:07:12 -122.731771 8.6315 BFGS: 37 13:07:12 -123.259896 8.9193 BFGS: 38 13:07:12 -123.774177 9.2001 BFGS: 39 13:07:12 -124.275081 9.4671 BFGS: 40 13:07:12 -124.763897 9.7280 BFGS: 41 13:07:12 -125.242618 9.9750 BFGS: 42 13:07:13 -125.712395 10.2200 BFGS: 43 13:07:13 -126.175351 10.4496 BFGS: 44 13:07:13 -126.632128 10.6806 BFGS: 45 13:07:13 -127.084820 10.8954 BFGS: 46 13:07:13 -127.533846 11.1198 BFGS: 47 13:07:13 -127.981027 11.3170 BFGS: 48 13:07:13 -128.425376 11.5320 BFGS: 49 13:07:13 -128.869502 11.7185 BFGS: 50 13:07:14 -129.311540 11.9298 BFGS: 51 13:07:14 -129.754377 12.0960 BFGS: 52 13:07:14 -130.195173 12.3059 BFGS: 53 13:07:14 -130.637724 12.4522 BFGS: 54 13:07:14 -131.077883 12.6618 BFGS: 55 13:07:14 -131.520389 12.7905 BFGS: 56 13:07:14 -131.960200 12.9915 BFGS: 57 13:07:14 -132.402184 13.1118 BFGS: 58 13:07:14 -132.842205 13.2921 BFGS: 59 13:07:14 -133.283441 13.4110 BFGS: 60 13:07:15 -133.722659 13.5624 BFGS: 61 13:07:15 -134.161714 13.6729 BFGS: 62 13:07:15 -134.598441 13.7997 BFGS: 63 13:07:15 -135.034436 13.8941 BFGS: 64 13:07:15 -135.468333 13.9935 BFGS: 65 13:07:15 -135.900541 14.0689 BFGS: 66 13:07:15 -136.330360 14.1381 BFGS: 67 13:07:15 -136.757202 14.1807 BFGS: 68 13:07:15 -137.180438 14.2126 BFGS: 69 13:07:16 -137.599694 14.2153 BFGS: 70 13:07:16 -138.014174 14.2060 BFGS: 71 13:07:16 -138.424229 14.1613 BFGS: 72 13:07:16 -138.828785 14.0977 BFGS: 73 13:07:16 -139.227102 13.9985 BFGS: 74 13:07:16 -139.618268 13.8747 BFGS: 75 13:07:16 -140.002174 13.7108 BFGS: 76 13:07:17 -140.377703 13.5218 BFGS: 77 13:07:17 -140.745217 13.2849 BFGS: 78 13:07:17 -141.103311 13.0288 BFGS: 79 13:07:17 -141.453025 12.7152 BFGS: 80 13:07:17 -141.792721 12.3927 BFGS: 81 13:07:17 -142.124458 12.0002 BFGS: 82 13:07:17 -142.446511 11.6181 BFGS: 83 13:07:17 -142.762026 11.1515 BFGS: 84 13:07:17 -143.069204 10.7190 BFGS: 85 13:07:18 -143.372102 10.1924 BFGS: 86 13:07:18 -143.669052 9.7184 BFGS: 87 13:07:18 -143.964491 9.1517 BFGS: 88 13:07:18 -144.257275 8.6490 BFGS: 89 13:07:18 -144.551091 8.0633 BFGS: 90 13:07:18 -144.844459 7.5451 BFGS: 91 13:07:18 -145.141237 6.9616 BFGS: 92 13:07:18 -145.441176 6.4364 BFGS: 93 13:07:19 -145.745592 5.8715 BFGS: 94 13:07:19 -146.054650 5.8061 BFGS: 95 13:07:19 -146.369221 5.7657 BFGS: 96 13:07:19 -146.688690 5.6895 BFGS: 97 13:07:19 -147.013454 5.6025 BFGS: 98 13:07:19 -147.342512 5.4846 BFGS: 99 13:07:19 -147.675124 5.3555 BFGS: 100 13:07:19 -148.010658 5.2029 BFGS: 101 13:07:20 -148.348126 5.0403 BFGS: 102 13:07:20 -148.686328 4.8579 BFGS: 103 13:07:20 -149.023688 4.6680 BFGS: 104 13:07:20 -149.358636 4.4644 BFGS: 105 13:07:20 -149.683522 4.2618 BFGS: 106 13:07:20 -149.995360 4.0568 BFGS: 107 13:07:20 -150.294376 3.8573 BFGS: 108 13:07:20 -150.581113 3.6596 BFGS: 109 13:07:20 -150.856159 3.4676 BFGS: 110 13:07:21 -151.120021 3.2806 BFGS: 111 13:07:21 -151.373278 3.1005 BFGS: 112 13:07:21 -151.616797 2.9432 BFGS: 113 13:07:21 -151.850764 2.7769 BFGS: 114 13:07:21 -152.076026 2.6188 BFGS: 115 13:07:21 -152.293479 2.4791 BFGS: 116 13:07:21 -152.503758 2.5278 BFGS: 117 13:07:21 -152.707509 2.7071 BFGS: 118 13:07:21 -152.905494 2.8882 BFGS: 119 13:07:21 -153.098500 3.0722 BFGS: 120 13:07:21 -153.287227 3.2580 BFGS: 121 13:07:21 -153.472425 3.4458 BFGS: 122 13:07:22 -153.654819 3.6374 BFGS: 123 13:07:22 -153.834797 3.8304 BFGS: 124 13:07:22 -154.010806 4.0257 BFGS: 125 13:07:22 -154.183748 4.2195 BFGS: 126 13:07:22 -154.354057 4.4146 BFGS: 127 13:07:22 -154.522514 4.6086 BFGS: 128 13:07:22 -154.689922 4.8025 BFGS: 129 13:07:22 -154.856028 4.9979 BFGS: 130 13:07:22 -155.021902 5.1900 BFGS: 131 13:07:22 -155.187451 5.3871 BFGS: 132 13:07:22 -155.353140 5.5830 BFGS: 133 13:07:22 -155.519237 5.7784 BFGS: 134 13:07:22 -155.686115 5.9743 BFGS: 135 13:07:22 -155.854210 6.1688 BFGS: 136 13:07:22 -156.023929 6.3614 BFGS: 137 13:07:22 -156.195872 6.5544 BFGS: 138 13:07:23 -156.370172 6.7437 BFGS: 139 13:07:23 -156.546985 6.9319 BFGS: 140 13:07:23 -156.726894 7.1189 BFGS: 141 13:07:23 -156.909768 7.3019 BFGS: 142 13:07:23 -157.095769 7.4830 BFGS: 143 13:07:23 -157.284895 7.6621 BFGS: 144 13:07:23 -157.477412 7.8381 BFGS: 145 13:07:23 -157.673576 8.0123 BFGS: 146 13:07:23 -157.873370 8.1840 BFGS: 147 13:07:23 -158.076934 8.3537 BFGS: 148 13:07:23 -158.284600 8.5178 BFGS: 149 13:07:23 -158.496137 8.6817 BFGS: 150 13:07:23 -158.711550 8.8429 BFGS: 151 13:07:23 -158.930951 9.0016 BFGS: 152 13:07:23 -159.154468 9.1578 BFGS: 153 13:07:23 -159.382361 9.3117 BFGS: 154 13:07:23 -159.614516 9.4625 BFGS: 155 13:07:23 -159.850865 9.6107 BFGS: 156 13:07:24 -160.091447 9.7562 BFGS: 157 13:07:24 -160.336286 9.8989 BFGS: 158 13:07:24 -160.585960 10.0386 BFGS: 159 13:07:24 -160.839863 10.1757 BFGS: 160 13:07:24 -161.097914 10.3101 BFGS: 161 13:07:24 -161.359869 10.4414 BFGS: 162 13:07:24 -161.625777 10.5693 BFGS: 163 13:07:24 -161.895290 10.6947 BFGS: 164 13:07:24 -162.168235 10.8167 BFGS: 165 13:07:24 -162.444306 10.9358 BFGS: 166 13:07:24 -162.723295 11.0553 BFGS: 167 13:07:24 -163.005321 11.1678 BFGS: 168 13:07:24 -163.289359 11.2775 BFGS: 169 13:07:24 -163.576124 11.3834 BFGS: 170 13:07:24 -163.864432 11.4857 BFGS: 171 13:07:24 -164.153903 11.5850 BFGS: 172 13:07:24 -164.444157 11.6790 BFGS: 173 13:07:24 -164.734123 11.7710 BFGS: 174 13:07:24 -165.024403 11.8584 BFGS: 175 13:07:24 -165.314888 11.9411 BFGS: 176 13:07:24 -165.605323 12.0188 BFGS: 177 13:07:24 -165.895414 12.0912 BFGS: 178 13:07:24 -166.184793 12.1580 BFGS: 179 13:07:25 -166.473158 12.2192 BFGS: 180 13:07:25 -166.760152 12.2743 BFGS: 181 13:07:25 -167.045422 12.3232 BFGS: 182 13:07:25 -167.328626 12.3654 BFGS: 183 13:07:25 -167.609455 12.4009 BFGS: 184 13:07:25 -167.887482 12.4296 BFGS: 185 13:07:25 -168.162429 12.4510 BFGS: 186 13:07:25 -168.434161 12.4631 BFGS: 187 13:07:25 -168.702145 12.4698 BFGS: 188 13:07:25 -168.967098 12.4689 BFGS: 189 13:07:25 -169.229598 12.4556 BFGS: 190 13:07:25 -169.490254 12.4375 BFGS: 191 13:07:25 -169.743837 12.4113 BFGS: 192 13:07:25 -169.983876 12.3790 BFGS: 193 13:07:25 -170.214864 12.3395 BFGS: 194 13:07:25 -170.442142 12.2960 BFGS: 195 13:07:25 -170.670304 12.2482 BFGS: 196 13:07:25 -170.905411 12.1948 BFGS: 197 13:07:25 -171.152211 12.1340 BFGS: 198 13:07:25 -171.409677 12.0655 BFGS: 199 13:07:25 -171.675278 11.9878 BFGS: 200 13:07:26 -171.950269 11.8975 BFGS: 201 13:07:26 -172.235851 11.7907 BFGS: 202 13:07:26 -172.530026 11.6634 BFGS: 203 13:07:26 -172.833939 11.5139 BFGS: 204 13:07:26 -173.146105 11.3368 BFGS: 205 13:07:26 -173.466366 11.1311 BFGS: 206 13:07:26 -173.794097 10.8942 BFGS: 207 13:07:26 -174.128189 10.6261 BFGS: 208 13:07:26 -174.468475 10.3261 BFGS: 209 13:07:26 -174.814433 9.9916 BFGS: 210 13:07:26 -175.166022 9.6237 BFGS: 211 13:07:26 -175.522325 9.2178 BFGS: 212 13:07:26 -175.882579 8.7756 BFGS: 213 13:07:26 -176.246236 8.2910 BFGS: 214 13:07:26 -176.612625 7.7571 BFGS: 215 13:07:27 -176.980175 7.1783 BFGS: 216 13:07:27 -177.348595 6.5416 BFGS: 217 13:07:27 -177.718346 5.8435 BFGS: 218 13:07:27 -178.088921 5.0689 BFGS: 219 13:07:27 -178.462498 4.4325 BFGS: 220 13:07:27 -178.763978 4.2396 BFGS: 221 13:07:27 -179.017766 4.0485 BFGS: 222 13:07:27 -179.241007 3.8637 BFGS: 223 13:07:27 -179.444097 3.6810 BFGS: 224 13:07:27 -179.633962 3.5042 BFGS: 225 13:07:27 -179.813974 3.3304 BFGS: 226 13:07:27 -179.987002 3.1588 BFGS: 227 13:07:27 -180.153561 2.9869 BFGS: 228 13:07:27 -180.315123 2.8155 BFGS: 229 13:07:27 -180.470905 2.6451 BFGS: 230 13:07:27 -180.622544 2.4779 BFGS: 231 13:07:27 -180.767925 2.3068 BFGS: 232 13:07:27 -180.908542 2.1296 BFGS: 233 13:07:27 -181.042209 1.9583 BFGS: 234 13:07:27 -181.170179 1.7752 BFGS: 235 13:07:27 -181.290506 1.5933 BFGS: 236 13:07:27 -181.403899 1.4048 BFGS: 237 13:07:28 -181.509085 1.2161 BFGS: 238 13:07:28 -181.606209 1.0589 BFGS: 239 13:07:28 -181.694794 1.0362 BFGS: 240 13:07:28 -181.775020 1.0123 BFGS: 241 13:07:28 -181.845987 0.9823 BFGS: 242 13:07:28 -181.907974 0.9491 BFGS: 243 13:07:28 -181.961089 0.9074 BFGS: 244 13:07:28 -182.006374 0.8586 BFGS: 245 13:07:28 -182.042500 0.8010 BFGS: 246 13:07:28 -182.073207 0.7469 BFGS: 247 13:07:28 -182.102899 0.7511 BFGS: 248 13:07:28 -182.134036 0.8227 BFGS: 249 13:07:28 -182.167270 0.8683 BFGS: 250 13:07:29 -182.202309 0.8959 BFGS: 251 13:07:29 -182.238719 0.9105 BFGS: 252 13:07:29 -182.275469 0.9195 BFGS: 253 13:07:29 -182.311947 0.9326 BFGS: 254 13:07:29 -182.347541 0.9458 BFGS: 255 13:07:29 -182.381768 0.9737 BFGS: 256 13:07:29 -182.414138 1.0990 BFGS: 257 13:07:29 -182.445179 1.2264 BFGS: 258 13:07:29 -182.475409 1.3560 BFGS: 259 13:07:29 -182.504427 1.4781 BFGS: 260 13:07:29 -182.533698 1.6021 BFGS: 261 13:07:29 -182.562285 1.7211 BFGS: 262 13:07:29 -182.591965 1.8286 BFGS: 263 13:07:30 -182.620868 1.9462 BFGS: 264 13:07:30 -182.650807 2.0620 BFGS: 265 13:07:30 -182.681662 2.1763 BFGS: 266 13:07:30 -182.713369 2.2853 BFGS: 267 13:07:30 -182.744870 2.3964 BFGS: 268 13:07:30 -182.776840 2.5059 BFGS: 269 13:07:30 -182.809151 2.6142 BFGS: 270 13:07:30 -182.841723 2.7208 BFGS: 271 13:07:30 -182.874518 2.8244 BFGS: 272 13:07:30 -182.907417 2.9295 BFGS: 273 13:07:30 -182.940387 3.0336 BFGS: 274 13:07:30 -182.973453 3.1369 BFGS: 275 13:07:30 -183.006401 3.2408 BFGS: 276 13:07:31 -183.039363 3.3431 BFGS: 277 13:07:31 -183.072296 3.4429 BFGS: 278 13:07:31 -183.104947 3.5426 BFGS: 279 13:07:31 -183.137502 3.7320 BFGS: 280 13:07:31 -183.169639 3.9589 BFGS: 281 13:07:31 -183.201576 4.1836 BFGS: 282 13:07:31 -183.233361 4.4146 BFGS: 283 13:07:31 -183.264680 4.6411 BFGS: 284 13:07:31 -183.295781 4.8722 BFGS: 285 13:07:31 -183.326614 5.0981 BFGS: 286 13:07:31 -183.357178 5.3281 BFGS: 287 13:07:31 -183.387432 5.5507 BFGS: 288 13:07:31 -183.417318 5.7778 BFGS: 289 13:07:31 -183.446922 5.9935 BFGS: 290 13:07:31 -183.476044 6.2148 BFGS: 291 13:07:31 -183.504861 6.4201 BFGS: 292 13:07:31 -183.532915 6.6316 BFGS: 293 13:07:31 -183.560840 6.8282 BFGS: 294 13:07:31 -183.587806 7.0281 BFGS: 295 13:07:31 -183.614677 7.2098 BFGS: 296 13:07:32 -183.641043 7.3927 BFGS: 297 13:07:32 -183.665890 7.5619 BFGS: 298 13:07:32 -183.690345 7.7310 BFGS: 299 13:07:32 -183.713966 7.8623 BFGS: 300 13:07:32 -183.736148 8.0064 BFGS: 301 13:07:32 -183.756937 8.1050 BFGS: 302 13:07:32 -183.776367 8.2161 BFGS: 303 13:07:32 -183.794274 8.2922 BFGS: 304 13:07:32 -183.810676 8.3775 BFGS: 305 13:07:32 -183.825796 8.4343 BFGS: 306 13:07:32 -183.839459 8.4976 BFGS: 307 13:07:32 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3.2719 BFGS: 518 13:07:48 -186.916819 3.2717 BFGS: 519 13:07:48 -186.916819 3.2717 BFGS: 520 13:07:48 -186.916819 3.2717 BFGS: 521 13:07:48 -186.916819 3.2718 BFGS: 522 13:07:48 -186.916819 3.2720 BFGS: 523 13:07:48 -186.916820 3.2722 BFGS: 524 13:07:48 -186.916821 3.2726 BFGS: 525 13:07:48 -186.916824 3.2733 BFGS: 526 13:07:48 -186.916832 3.2744 BFGS: 527 13:07:48 -186.916853 3.2761 BFGS: 528 13:07:48 -186.916908 3.2789 BFGS: 529 13:07:48 -186.917052 3.2833 BFGS: 530 13:07:48 -186.917429 3.2904 BFGS: 531 13:07:49 -186.918417 3.3016 BFGS: 532 13:07:49 -186.920695 3.3161 BFGS: 533 13:07:49 -186.924665 3.3326 BFGS: 534 13:07:49 -186.931358 3.3474 BFGS: 535 13:07:49 -186.941829 3.3615 BFGS: 536 13:07:49 -186.957382 3.3753 BFGS: 537 13:07:49 -186.979905 3.3879 BFGS: 538 13:07:49 -187.012650 3.3958 BFGS: 539 13:07:49 -187.057369 3.4087 BFGS: 540 13:07:49 -187.127559 3.5100 BFGS: 541 13:07:50 -187.221761 3.7117 BFGS: 542 13:07:50 -187.293129 3.8300 BFGS: 543 13:07:50 -187.352423 3.9059 BFGS: 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-188.347820 3.7240 BFGS: 571 13:07:52 -188.379003 3.6996 BFGS: 572 13:07:52 -188.409164 3.6727 BFGS: 573 13:07:52 -188.439843 3.6471 BFGS: 574 13:07:52 -188.469535 3.6193 BFGS: 575 13:07:52 -188.499673 3.5925 BFGS: 576 13:07:52 -188.528919 3.5638 BFGS: 577 13:07:52 -188.558504 3.5344 BFGS: 578 13:07:52 -188.587262 3.5059 BFGS: 579 13:07:52 -188.616259 3.4770 BFGS: 580 13:07:52 -188.644608 3.4469 BFGS: 581 13:07:52 -188.673075 3.4169 BFGS: 582 13:07:52 -188.701069 3.3867 BFGS: 583 13:07:53 -188.728902 3.3554 BFGS: 584 13:07:53 -188.756415 3.3239 BFGS: 585 13:07:53 -188.783699 3.2918 BFGS: 586 13:07:53 -188.810692 3.2593 BFGS: 587 13:07:53 -188.837340 3.2268 BFGS: 588 13:07:53 -188.863880 3.1935 BFGS: 589 13:07:53 -188.890020 3.1598 BFGS: 590 13:07:53 -188.916013 3.1257 BFGS: 591 13:07:53 -188.941599 3.0911 BFGS: 592 13:07:53 -188.967054 3.0562 BFGS: 593 13:07:53 -188.992063 3.0209 BFGS: 594 13:07:53 -189.016982 2.9852 BFGS: 595 13:07:53 -189.041389 2.9490 BFGS: 596 13:07:53 -189.065779 2.9125 BFGS: 597 13:07:53 -189.089550 2.8755 BFGS: 598 13:07:53 -189.113432 2.8382 BFGS: 599 13:07:54 -189.136517 2.8004 BFGS: 600 13:07:54 -189.159926 2.7623 BFGS: 601 13:07:54 -189.182267 2.7236 BFGS: 602 13:07:54 -189.205241 2.6857 BFGS: 603 13:07:54 -189.226429 2.6506 BFGS: 604 13:07:54 -189.248892 2.6101 BFGS: 605 13:07:54 -189.269897 2.5702 BFGS: 606 13:07:54 -189.291633 2.5300 BFGS: 607 13:07:54 -189.312111 2.4889 BFGS: 608 13:07:54 -189.333108 2.4480 BFGS: 609 13:07:54 -189.353038 2.4059 BFGS: 610 13:07:54 -189.373270 2.3629 BFGS: 611 13:07:54 -189.392610 2.3209 BFGS: 612 13:07:54 -189.412030 2.2782 BFGS: 613 13:07:54 -189.430779 2.2348 BFGS: 614 13:07:54 -189.449475 2.1910 BFGS: 615 13:07:54 -189.467569 2.1466 BFGS: 616 13:07:55 -189.485538 2.1018 BFGS: 617 13:07:55 -189.502943 2.0566 BFGS: 618 13:07:55 -189.520178 2.0108 BFGS: 619 13:07:55 -189.536866 1.9647 BFGS: 620 13:07:55 -189.553355 1.9180 BFGS: 621 13:07:55 -189.569300 1.8709 BFGS: 622 13:07:55 -189.585034 1.8232 BFGS: 623 13:07:55 -189.600222 1.7752 BFGS: 624 13:07:55 -189.615163 1.7267 BFGS: 625 13:07:55 -189.629561 1.6778 BFGS: 626 13:07:55 -189.643724 1.6282 BFGS: 627 13:07:55 -189.657307 1.5780 BFGS: 628 13:07:55 -189.670762 1.5275 BFGS: 629 13:07:55 -189.683390 1.4774 BFGS: 630 13:07:55 -189.696052 1.4257 BFGS: 631 13:07:55 -189.707804 1.3745 BFGS: 632 13:07:55 -189.719656 1.3215 BFGS: 633 13:07:56 -189.730514 1.2695 BFGS: 634 13:07:56 -189.741511 1.2154 BFGS: 635 13:07:56 -189.751481 1.1625 BFGS: 636 13:07:56 -189.761559 1.1072 BFGS: 637 13:07:56 -189.770653 1.0535 BFGS: 638 13:07:56 -189.779755 0.9973 BFGS: 639 13:07:56 -189.787971 0.9439 BFGS: 640 13:07:56 -189.796097 0.8858 BFGS: 641 13:07:56 -189.803408 0.8297 BFGS: 642 13:07:56 -189.810498 0.7716 BFGS: 643 13:07:56 -189.816863 0.7145 BFGS: 644 13:07:56 -189.822924 0.6556 BFGS: 645 13:07:56 -189.828312 0.5991 BFGS: 646 13:07:57 -189.833351 0.5383 BFGS: 647 13:07:57 -189.837730 0.4794 BFGS: 648 13:07:57 -189.841707 0.4185 BFGS: 649 13:07:57 -189.845054 0.3590 BFGS: 650 13:07:57 -189.848016 0.2987 BFGS: 651 13:07:57 -189.850475 0.2370 BFGS: 652 13:07:57 -189.852220 0.1804 BFGS: 653 13:07:57 -189.853603 0.1337 BFGS: 654 13:07:57 -189.854367 0.1193 BFGS: 655 13:07:57 -189.854713 0.0880 BFGS: 656 13:07:57 -189.854763 0.0834 BFGS: 657 13:07:58 -189.854873 0.0582 BFGS: 658 13:07:58 -189.854989 0.0159 BFGS: 659 13:07:58 -189.855015 0.0059 BFGS: 660 13:07:58 -189.855017 0.0046 BFGS: 661 13:07:58 -189.855019 0.0018 BFGS: 662 13:07:58 -189.855019 0.0013 BFGS: 663 13:07:58 -189.855019 0.0004 BFGS: 664 13:07:58 -189.855019 0.0002 BFGS: 665 13:07:58 -189.855019 0.0001 BFGS: 666 13:07:58 -189.855019 0.0000 BFGS: 667 13:07:58 -189.855019 0.0000 BFGS: 668 13:07:58 -189.855019 0.0000 BFGS: 669 13:07:58 -189.855019 0.0000 BFGS: 670 13:07:58 -189.855019 0.0000 BFGS: 671 13:07:58 -189.855019 0.0000 Minimization converged after 671 steps. Maximum force component: 7.524435814352034e-09 eV/Angstrom Maximum stress component: 1.896231171902041e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 1.43044364e-15] [2.69850826e-01 2.09413656e-31 9.02759549e-01] [7.30149174e-01 3.03787573e-31 9.72404511e-02] [7.69850826e-01 5.00000000e-01 9.02759549e-01] [2.30149174e-01 5.00000000e-01 9.72404511e-02] [6.90986911e-01 9.64404994e-32 2.86331325e-01] [3.09013089e-01 2.20435427e-32 7.13668675e-01] [1.90986911e-01 5.00000000e-01 2.86331325e-01] [8.09013089e-01 5.00000000e-01 7.13668675e-01] [4.33141023e-01 0.00000000e+00 3.79709732e-01] [5.66858977e-01 3.85761998e-32 6.20290268e-01] [9.33141023e-01 5.00000000e-01 3.79709732e-01] [6.68589770e-02 5.00000000e-01 6.20290268e-01] [5.20936137e-02 3.85761998e-32 8.24492132e-01] [9.47906386e-01 2.34212641e-32 1.75507868e-01] [5.52093614e-01 5.00000000e-01 8.24492132e-01] [4.47906386e-01 5.00000000e-01 1.75507868e-01] [6.34976947e-01 0.00000000e+00 4.41289570e-01] [3.65023053e-01 1.29505813e-31 5.58710430e-01] [1.34976947e-01 5.00000000e-01 4.41289570e-01] [8.65023053e-01 5.00000000e-01 5.58710430e-01]] cellpar = Cell([[15.204948520968971, 8.168507928165272e-17, -4.016372620754379], [1.531769069485534e-17, 2.2366552968550057, -6.416707678230542e-17], [-13.707578474065862, -1.6209930399921498e-16, 9.519499759098744]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.62233092e-09 -5.91094182e-26 4.09422146e-09] [-1.62233092e-09 5.91094182e-26 -4.09422146e-09] [ 1.62233092e-09 -5.91094182e-26 4.09422146e-09] [-1.62233092e-09 5.91094182e-26 -4.09422146e-09] [-3.02970223e-09 8.77389514e-26 -6.13573512e-09] [ 3.02970223e-09 -8.77389583e-26 6.13573512e-09] [-3.02970223e-09 8.77389514e-26 -6.13573512e-09] [ 3.02970223e-09 -8.77389514e-26 6.13573512e-09] [-7.52443581e-09 -5.97567576e-26 3.27678090e-09] [ 7.52443581e-09 5.97567576e-26 -3.27678090e-09] [-7.52443581e-09 -5.97567576e-26 3.27678090e-09] [ 7.52443581e-09 5.97567576e-26 -3.27678090e-09] [-5.88401442e-09 6.25018400e-26 -4.72141352e-09] [ 5.88401442e-09 -6.25018400e-26 4.72141352e-09] [-5.88401442e-09 6.25018400e-26 -4.72141352e-09] [ 5.88401442e-09 -6.25018952e-26 4.72141352e-09] [ 2.76818683e-09 5.98197689e-26 -3.72852113e-09] [-2.76818683e-09 -5.98202100e-26 3.72852113e-09] [ 2.76818683e-09 5.98193278e-26 -3.72852113e-09] [-2.76818683e-09 -5.98202100e-26 3.72852113e-09]] stress = [-8.87094205e-11 1.89623117e-10 1.01678083e-10 4.33008303e-28 -2.10484345e-11 5.81711800e-28] energy per atom = -8.629773597497012 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1