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 16:54:25 -82.664257 6.2152 BFGS: 1 16:54:25 -85.438232 6.2810 BFGS: 2 16:54:25 -88.358103 6.3308 BFGS: 3 16:54:25 -91.257522 6.3560 BFGS: 4 16:54:25 -93.940521 6.3512 BFGS: 5 16:54:25 -96.342140 6.3165 BFGS: 6 16:54:25 -98.504218 6.2556 BFGS: 7 16:54:25 -100.454085 6.1524 BFGS: 8 16:54:25 -102.220108 6.0023 BFGS: 9 16:54:25 -103.840149 5.8358 BFGS: 10 16:54:25 -105.331927 5.6252 BFGS: 11 16:54:25 -106.693017 5.3874 BFGS: 12 16:54:25 -107.911546 5.1616 BFGS: 13 16:54:26 -108.974981 4.9283 BFGS: 14 16:54:26 -109.910644 4.6903 BFGS: 15 16:54:26 -110.754861 4.4538 BFGS: 16 16:54:26 -111.539670 4.2315 BFGS: 17 16:54:26 -112.289443 4.0309 BFGS: 18 16:54:26 -113.021053 3.8497 BFGS: 19 16:54:26 -113.747564 3.6940 BFGS: 20 16:54:26 -114.476598 3.5634 BFGS: 21 16:54:26 -115.211183 3.4704 BFGS: 22 16:54:26 -115.948704 3.3918 BFGS: 23 16:54:26 -116.685034 3.3284 BFGS: 24 16:54:26 -117.413499 3.2805 BFGS: 25 16:54:26 -118.126104 3.3378 BFGS: 26 16:54:26 -118.814089 3.4886 BFGS: 27 16:54:26 -119.469955 3.6069 BFGS: 28 16:54:26 -120.089003 3.6858 BFGS: 29 16:54:26 -120.669217 3.7267 BFGS: 30 16:54:26 -121.212177 3.7308 BFGS: 31 16:54:26 -121.721886 3.7044 BFGS: 32 16:54:26 -122.203557 3.6487 BFGS: 33 16:54:26 -122.660925 3.5666 BFGS: 34 16:54:26 -123.098639 3.4685 BFGS: 35 16:54:26 -123.520650 3.3559 BFGS: 36 16:54:27 -123.930514 3.2381 BFGS: 37 16:54:27 -124.331049 3.1126 BFGS: 38 16:54:27 -124.724751 3.0307 BFGS: 39 16:54:27 -125.113468 3.0478 BFGS: 40 16:54:27 -125.499003 3.0647 BFGS: 41 16:54:27 -125.882353 3.0812 BFGS: 42 16:54:27 -126.264837 3.0987 BFGS: 43 16:54:27 -126.646801 3.1193 BFGS: 44 16:54:27 -127.029329 3.1417 BFGS: 45 16:54:27 -127.411576 3.1800 BFGS: 46 16:54:27 -127.794423 3.2050 BFGS: 47 16:54:27 -128.177252 3.2396 BFGS: 48 16:54:28 -128.560807 3.2694 BFGS: 49 16:54:28 -128.944602 3.2951 BFGS: 50 16:54:28 -129.328044 3.3139 BFGS: 51 16:54:28 -129.710286 3.3401 BFGS: 52 16:54:28 -130.091222 3.3792 BFGS: 53 16:54:29 -130.470206 3.4220 BFGS: 54 16:54:29 -130.846867 3.4653 BFGS: 55 16:54:29 -131.220619 3.5105 BFGS: 56 16:54:29 -131.591146 3.5571 BFGS: 57 16:54:29 -131.958208 3.6046 BFGS: 58 16:54:29 -132.322050 3.6525 BFGS: 59 16:54:29 -132.681962 3.6997 BFGS: 60 16:54:29 -133.038847 3.7479 BFGS: 61 16:54:29 -133.392681 3.7931 BFGS: 62 16:54:29 -133.743595 3.8377 BFGS: 63 16:54:30 -134.092046 3.8764 BFGS: 64 16:54:30 -134.438329 3.9137 BFGS: 65 16:54:30 -134.782681 3.9460 BFGS: 66 16:54:30 -135.125433 3.9756 BFGS: 67 16:54:30 -135.466614 3.9976 BFGS: 68 16:54:30 -135.806369 4.0159 BFGS: 69 16:54:30 -136.144729 4.0273 BFGS: 70 16:54:30 -136.481732 4.0338 BFGS: 71 16:54:30 -136.817255 4.0328 BFGS: 72 16:54:31 -137.151841 4.0282 BFGS: 73 16:54:31 -137.484199 4.0121 BFGS: 74 16:54:31 -137.814614 3.9908 BFGS: 75 16:54:31 -138.142875 3.9604 BFGS: 76 16:54:31 -138.468800 3.9233 BFGS: 77 16:54:31 -138.792137 3.8815 BFGS: 78 16:54:31 -139.112615 3.9754 BFGS: 79 16:54:32 -139.429911 4.1108 BFGS: 80 16:54:32 -139.743635 4.2471 BFGS: 81 16:54:32 -140.053384 4.3835 BFGS: 82 16:54:32 -140.359041 4.5190 BFGS: 83 16:54:32 -140.660354 4.6550 BFGS: 84 16:54:32 -140.957126 4.7904 BFGS: 85 16:54:33 -141.249287 4.9239 BFGS: 86 16:54:33 -141.536769 5.0530 BFGS: 87 16:54:33 -141.819350 5.1842 BFGS: 88 16:54:33 -142.097291 5.3123 BFGS: 89 16:54:33 -142.370271 5.4384 BFGS: 90 16:54:34 -142.638634 5.5618 BFGS: 91 16:54:34 -142.902413 5.6811 BFGS: 92 16:54:34 -143.161807 5.7955 BFGS: 93 16:54:34 -143.416998 5.9043 BFGS: 94 16:54:34 -143.668162 6.0074 BFGS: 95 16:54:35 -143.915540 6.1051 BFGS: 96 16:54:35 -144.159578 6.1852 BFGS: 97 16:54:35 -144.400214 6.2675 BFGS: 98 16:54:36 -144.638021 6.3435 BFGS: 99 16:54:36 -144.872733 6.4113 BFGS: 100 16:54:36 -145.104971 6.4703 BFGS: 101 16:54:36 -145.335410 6.5178 BFGS: 102 16:54:36 -145.563879 6.5547 BFGS: 103 16:54:36 -145.791046 6.5843 BFGS: 104 16:54:37 -146.017387 6.6049 BFGS: 105 16:54:37 -146.243381 6.6137 BFGS: 106 16:54:37 -146.469431 6.6132 BFGS: 107 16:54:37 -146.695957 6.6022 BFGS: 108 16:54:37 -146.923439 6.5825 BFGS: 109 16:54:37 -147.152176 6.5517 BFGS: 110 16:54:37 -147.382634 6.5121 BFGS: 111 16:54:37 -147.614920 6.4640 BFGS: 112 16:54:37 -147.849498 6.4092 BFGS: 113 16:54:38 -148.086436 6.3456 BFGS: 114 16:54:38 -148.325702 6.2777 BFGS: 115 16:54:38 -148.567674 6.2064 BFGS: 116 16:54:38 -148.812447 6.1331 BFGS: 117 16:54:38 -149.060021 6.0535 BFGS: 118 16:54:38 -149.309799 5.9707 BFGS: 119 16:54:38 -149.561924 5.8858 BFGS: 120 16:54:38 -149.816579 5.8091 BFGS: 121 16:54:38 -150.073414 5.7227 BFGS: 122 16:54:39 -150.332073 5.6353 BFGS: 123 16:54:39 -150.592530 5.5491 BFGS: 124 16:54:39 -150.854607 5.4631 BFGS: 125 16:54:39 -151.118147 5.3775 BFGS: 126 16:54:39 -151.383091 5.2966 BFGS: 127 16:54:39 -151.649611 5.2119 BFGS: 128 16:54:39 -151.916105 5.1314 BFGS: 129 16:54:39 -152.183603 5.0512 BFGS: 130 16:54:39 -152.452708 4.9747 BFGS: 131 16:54:39 -152.722193 4.8978 BFGS: 132 16:54:39 -152.992376 4.8216 BFGS: 133 16:54:39 -153.263115 4.7464 BFGS: 134 16:54:39 -153.533472 4.6723 BFGS: 135 16:54:39 -153.803157 4.5987 BFGS: 136 16:54:40 -154.072551 4.5221 BFGS: 137 16:54:40 -154.339926 4.4461 BFGS: 138 16:54:40 -154.606660 4.4782 BFGS: 139 16:54:40 -154.873274 4.6093 BFGS: 140 16:54:40 -155.141448 4.7375 BFGS: 141 16:54:40 -155.413240 4.8743 BFGS: 142 16:54:40 -155.690393 5.0015 BFGS: 143 16:54:40 -155.962357 5.1225 BFGS: 144 16:54:40 -156.232127 5.2209 BFGS: 145 16:54:40 -156.502074 5.3069 BFGS: 146 16:54:40 -156.774091 5.3692 BFGS: 147 16:54:40 -157.049275 5.4179 BFGS: 148 16:54:40 -157.328225 5.4457 BFGS: 149 16:54:40 -157.610629 5.4621 BFGS: 150 16:54:41 -157.897437 5.4613 BFGS: 151 16:54:41 -158.188340 5.4502 BFGS: 152 16:54:41 -158.480777 5.4293 BFGS: 153 16:54:41 -158.771317 5.4855 BFGS: 154 16:54:41 -159.065931 5.5704 BFGS: 155 16:54:41 -159.363406 5.6539 BFGS: 156 16:54:41 -159.662487 5.7366 BFGS: 157 16:54:41 -159.962480 5.8143 BFGS: 158 16:54:41 -160.259754 5.8990 BFGS: 159 16:54:41 -160.557903 5.9827 BFGS: 160 16:54:41 -160.856381 6.0655 BFGS: 161 16:54:42 -161.155031 6.1444 BFGS: 162 16:54:42 -161.454161 6.2267 BFGS: 163 16:54:42 -161.746922 6.3101 BFGS: 164 16:54:42 -162.041519 6.3921 BFGS: 165 16:54:42 -162.336401 6.4709 BFGS: 166 16:54:42 -162.633640 6.5463 BFGS: 167 16:54:42 -162.933377 6.6163 BFGS: 168 16:54:42 -163.234959 6.6898 BFGS: 169 16:54:43 -163.533434 6.7619 BFGS: 170 16:54:43 -163.833395 6.8313 BFGS: 171 16:54:43 -164.139288 6.8951 BFGS: 172 16:54:43 -164.450881 6.9548 BFGS: 173 16:54:43 -164.765689 7.0102 BFGS: 174 16:54:43 -165.086005 7.0651 BFGS: 175 16:54:43 -165.415687 7.1136 BFGS: 176 16:54:43 -165.756185 7.1554 BFGS: 177 16:54:44 -166.108357 7.1918 BFGS: 178 16:54:44 -166.474053 7.2214 BFGS: 179 16:54:44 -166.854865 7.2436 BFGS: 180 16:54:44 -167.252597 7.2575 BFGS: 181 16:54:44 -167.668918 7.2622 BFGS: 182 16:54:44 -168.106059 7.2566 BFGS: 183 16:54:44 -168.565938 7.2374 BFGS: 184 16:54:44 -169.038109 7.2044 BFGS: 185 16:54:45 -169.518943 7.1547 BFGS: 186 16:54:45 -170.009371 7.0866 BFGS: 187 16:54:45 -170.510224 6.9971 BFGS: 188 16:54:45 -171.019322 6.8963 BFGS: 189 16:54:45 -171.542629 6.7577 BFGS: 190 16:54:45 -172.078592 6.5896 BFGS: 191 16:54:45 -172.628585 6.3864 BFGS: 192 16:54:45 -173.191868 6.1422 BFGS: 193 16:54:46 -173.741806 5.8686 BFGS: 194 16:54:46 -174.232218 5.5870 BFGS: 195 16:54:46 -174.671733 5.3063 BFGS: 196 16:54:46 -175.067885 5.0233 BFGS: 197 16:54:46 -175.425656 4.7519 BFGS: 198 16:54:46 -175.751458 4.4760 BFGS: 199 16:54:46 -176.047352 4.2136 BFGS: 200 16:54:46 -176.318889 3.9482 BFGS: 201 16:54:46 -176.565877 3.6993 BFGS: 202 16:54:47 -176.793278 3.4532 BFGS: 203 16:54:47 -177.000490 3.2182 BFGS: 204 16:54:47 -177.191525 2.9857 BFGS: 205 16:54:47 -177.366648 2.7746 BFGS: 206 16:54:47 -177.528129 2.5605 BFGS: 207 16:54:47 -177.676534 2.3585 BFGS: 208 16:54:47 -177.813752 2.1612 BFGS: 209 16:54:47 -177.940703 2.0416 BFGS: 210 16:54:48 -178.058515 2.0801 BFGS: 211 16:54:48 -178.168175 2.1148 BFGS: 212 16:54:48 -178.270720 2.1398 BFGS: 213 16:54:48 -178.367006 2.1599 BFGS: 214 16:54:49 -178.457912 2.1720 BFGS: 215 16:54:49 -178.544210 2.1789 BFGS: 216 16:54:49 -178.626659 2.1787 BFGS: 217 16:54:50 -178.705918 2.1737 BFGS: 218 16:54:50 -178.782626 2.1623 BFGS: 219 16:54:50 -178.857460 2.1498 BFGS: 220 16:54:51 -178.930794 2.1259 BFGS: 221 16:54:51 -179.003256 2.0973 BFGS: 222 16:54:51 -179.075245 2.0637 BFGS: 223 16:54:52 -179.147169 2.0239 BFGS: 224 16:54:52 -179.219408 1.9781 BFGS: 225 16:54:53 -179.292331 1.9257 BFGS: 226 16:54:53 -179.366210 1.8632 BFGS: 227 16:54:53 -179.441241 1.7955 BFGS: 228 16:54:53 -179.517860 1.7677 BFGS: 229 16:54:54 -179.596389 1.7490 BFGS: 230 16:54:54 -179.676838 1.7197 BFGS: 231 16:54:54 -179.759771 1.6822 BFGS: 232 16:54:54 -179.845427 1.6240 BFGS: 233 16:54:54 -179.934594 1.5397 BFGS: 234 16:54:54 -180.028704 1.4147 BFGS: 235 16:54:54 -180.110477 1.2590 BFGS: 236 16:54:55 -180.176967 1.0772 BFGS: 237 16:54:55 -180.242703 0.9125 BFGS: 238 16:54:55 -180.289286 0.7481 BFGS: 239 16:54:55 -180.325863 0.6791 BFGS: 240 16:54:55 -180.356541 0.6218 BFGS: 241 16:54:55 -180.381633 0.5367 BFGS: 242 16:54:55 -180.400874 0.4144 BFGS: 243 16:54:55 -180.413962 0.3061 BFGS: 244 16:54:55 -180.420463 0.2618 BFGS: 245 16:54:55 -180.425943 0.2274 BFGS: 246 16:54:55 -180.433288 0.2000 BFGS: 247 16:54:55 -180.436584 0.1576 BFGS: 248 16:54:56 -180.437678 0.1490 BFGS: 249 16:54:56 -180.438228 0.0772 BFGS: 250 16:54:56 -180.438830 0.0678 BFGS: 251 16:54:56 -180.439472 0.0666 BFGS: 252 16:54:56 -180.439753 0.0691 BFGS: 253 16:54:56 -180.439921 0.0722 BFGS: 254 16:54:56 -180.440014 0.0751 BFGS: 255 16:54:57 -180.440087 0.0780 BFGS: 256 16:54:57 -180.440141 0.0793 BFGS: 257 16:54:57 -180.440183 0.0793 BFGS: 258 16:54:57 -180.440206 0.0782 BFGS: 259 16:54:57 -180.440243 0.0738 BFGS: 260 16:54:58 -180.440264 0.0731 BFGS: 261 16:54:58 -180.440381 0.0721 BFGS: 262 16:54:58 -180.440477 0.0721 BFGS: 263 16:54:58 -180.440625 0.0711 BFGS: 264 16:54:58 -180.440730 0.0693 BFGS: 265 16:54:58 -180.440758 0.0726 BFGS: 266 16:54:58 -180.440771 0.0747 BFGS: 267 16:54:58 -180.440786 0.0762 BFGS: 268 16:54:58 -180.440827 0.0792 BFGS: 269 16:54:58 -180.440916 0.0831 BFGS: 270 16:54:58 -180.441130 0.0889 BFGS: 271 16:54:59 -180.441616 0.1070 BFGS: 272 16:54:59 -180.442536 0.1445 BFGS: 273 16:54:59 -180.443550 0.1694 BFGS: 274 16:54:59 -180.444667 0.1872 BFGS: 275 16:54:59 -180.445859 0.2003 BFGS: 276 16:54:59 -180.447126 0.2104 BFGS: 277 16:54:59 -180.448395 0.2191 BFGS: 278 16:55:00 -180.449699 0.2266 BFGS: 279 16:55:00 -180.451027 0.2326 BFGS: 280 16:55:00 -180.452367 0.2384 BFGS: 281 16:55:00 -180.453723 0.2430 BFGS: 282 16:55:00 -180.455092 0.2470 BFGS: 283 16:55:00 -180.456470 0.2504 BFGS: 284 16:55:00 -180.457855 0.2536 BFGS: 285 16:55:00 -180.459251 0.2563 BFGS: 286 16:55:00 -180.460667 0.2586 BFGS: 287 16:55:00 -180.462129 0.2596 BFGS: 288 16:55:01 -180.463605 0.2615 BFGS: 289 16:55:01 -180.465098 0.2623 BFGS: 290 16:55:01 -180.466610 0.2629 BFGS: 291 16:55:01 -180.468143 0.2631 BFGS: 292 16:55:01 -180.469698 0.2629 BFGS: 293 16:55:01 -180.471280 0.2619 BFGS: 294 16:55:01 -180.472910 0.2613 BFGS: 295 16:55:01 -180.474700 0.2577 BFGS: 296 16:55:01 -180.476489 0.2541 BFGS: 297 16:55:01 -180.478279 0.2504 BFGS: 298 16:55:01 -180.480069 0.2466 BFGS: 299 16:55:01 -180.481864 0.2427 BFGS: 300 16:55:01 -180.483663 0.2384 BFGS: 301 16:55:01 -180.485461 0.2342 BFGS: 302 16:55:01 -180.487260 0.2297 BFGS: 303 16:55:01 -180.489059 0.2251 BFGS: 304 16:55:01 -180.490856 0.2262 BFGS: 305 16:55:01 -180.492703 0.2329 BFGS: 306 16:55:02 -180.494592 0.2375 BFGS: 307 16:55:02 -180.496477 0.2446 BFGS: 308 16:55:02 -180.498357 0.2512 BFGS: 309 16:55:02 -180.500231 0.2578 BFGS: 310 16:55:02 -180.502100 0.2646 BFGS: 311 16:55:02 -180.503970 0.2709 BFGS: 312 16:55:02 -180.505828 0.2791 BFGS: 313 16:55:02 -180.507692 0.2859 BFGS: 314 16:55:02 -180.509645 0.2920 BFGS: 315 16:55:02 -180.511569 0.2991 BFGS: 316 16:55:02 -180.513469 0.3056 BFGS: 317 16:55:02 -180.515346 0.3120 BFGS: 318 16:55:02 -180.517203 0.3158 BFGS: 319 16:55:02 -180.519061 0.3238 BFGS: 320 16:55:02 -180.520895 0.3305 BFGS: 321 16:55:02 -180.522701 0.3369 BFGS: 322 16:55:02 -180.524478 0.3430 BFGS: 323 16:55:02 -180.526227 0.3490 BFGS: 324 16:55:03 -180.527945 0.3548 BFGS: 325 16:55:03 -180.529630 0.3604 BFGS: 326 16:55:03 -180.531288 0.3659 BFGS: 327 16:55:03 -180.532910 0.3716 BFGS: 328 16:55:03 -180.534496 0.3768 BFGS: 329 16:55:03 -180.536044 0.3816 BFGS: 330 16:55:03 -180.537551 0.3861 BFGS: 331 16:55:03 -180.539016 0.3904 BFGS: 332 16:55:03 -180.540438 0.3943 BFGS: 333 16:55:03 -180.541814 0.3980 BFGS: 334 16:55:03 -180.543145 0.4013 BFGS: 335 16:55:03 -180.544434 0.4042 BFGS: 336 16:55:03 -180.545673 0.4093 BFGS: 337 16:55:03 -180.546864 0.4165 BFGS: 338 16:55:03 -180.548009 0.4232 BFGS: 339 16:55:03 -180.549109 0.4293 BFGS: 340 16:55:03 -180.550167 0.4356 BFGS: 341 16:55:03 -180.551176 0.4416 BFGS: 342 16:55:03 -180.552161 0.4492 BFGS: 343 16:55:04 -180.553120 0.4548 BFGS: 344 16:55:04 -180.554051 0.4598 BFGS: 345 16:55:04 -180.554959 0.4640 BFGS: 346 16:55:04 -180.555852 0.4676 BFGS: 347 16:55:04 -180.556744 0.4704 BFGS: 348 16:55:04 -180.557649 0.4725 BFGS: 349 16:55:04 -180.558584 0.4736 BFGS: 350 16:55:04 -180.559569 0.4737 BFGS: 351 16:55:04 -180.560623 0.4728 BFGS: 352 16:55:04 -180.561769 0.4707 BFGS: 353 16:55:04 -180.563028 0.4668 BFGS: 354 16:55:04 -180.564383 0.4628 BFGS: 355 16:55:04 -180.565906 0.4569 BFGS: 356 16:55:04 -180.567603 0.4492 BFGS: 357 16:55:04 -180.569487 0.4398 BFGS: 358 16:55:04 -180.571569 0.4290 BFGS: 359 16:55:04 -180.573868 0.4435 BFGS: 360 16:55:04 -180.576397 0.4565 BFGS: 361 16:55:04 -180.579118 0.4681 BFGS: 362 16:55:05 -180.582095 0.4777 BFGS: 363 16:55:05 -180.585318 0.4851 BFGS: 364 16:55:05 -180.588785 0.4898 BFGS: 365 16:55:05 -180.592488 0.4912 BFGS: 366 16:55:05 -180.596338 0.4889 BFGS: 367 16:55:05 -180.600423 0.4813 BFGS: 368 16:55:05 -180.604657 0.4676 BFGS: 369 16:55:05 -180.608982 0.4458 BFGS: 370 16:55:05 -180.613297 0.4118 BFGS: 371 16:55:05 -180.617467 0.3593 BFGS: 372 16:55:05 -180.620976 0.2729 BFGS: 373 16:55:05 -180.622656 0.2081 BFGS: 374 16:55:05 -180.624579 0.1645 BFGS: 375 16:55:05 -180.626070 0.0999 BFGS: 376 16:55:05 -180.626798 0.0392 BFGS: 377 16:55:06 -180.626993 0.0279 BFGS: 378 16:55:06 -180.627184 0.0193 BFGS: 379 16:55:06 -180.627312 0.0120 BFGS: 380 16:55:06 -180.627367 0.0045 BFGS: 381 16:55:06 -180.627374 0.0014 BFGS: 382 16:55:06 -180.627374 0.0008 BFGS: 383 16:55:06 -180.627374 0.0005 BFGS: 384 16:55:06 -180.627374 0.0001 BFGS: 385 16:55:06 -180.627374 0.0000 BFGS: 386 16:55:06 -180.627374 0.0000 BFGS: 387 16:55:06 -180.627374 0.0000 BFGS: 388 16:55:06 -180.627374 0.0000 BFGS: 389 16:55:06 -180.627374 0.0000 BFGS: 390 16:55:06 -180.627374 0.0000 BFGS: 391 16:55:06 -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 16:55:09 -88.473615 6.0585 BFGS: 1 16:55:09 -91.280626 6.0768 BFGS: 2 16:55:09 -93.993866 6.0902 BFGS: 3 16:55:09 -96.518422 6.1347 BFGS: 4 16:55:09 -98.616423 6.1339 BFGS: 5 16:55:09 -100.375297 6.0653 BFGS: 6 16:55:09 -101.883843 5.9409 BFGS: 7 16:55:09 -103.217674 5.7684 BFGS: 8 16:55:09 -104.396323 5.5608 BFGS: 9 16:55:09 -105.430351 5.3221 BFGS: 10 16:55:09 -106.346260 5.0646 BFGS: 11 16:55:09 -107.169402 4.8069 BFGS: 12 16:55:09 -107.926515 4.5445 BFGS: 13 16:55:09 -108.634391 4.3020 BFGS: 14 16:55:09 -109.312802 4.0595 BFGS: 15 16:55:09 -109.965142 3.8930 BFGS: 16 16:55:09 -110.599075 3.7629 BFGS: 17 16:55:09 -111.219947 3.6564 BFGS: 18 16:55:09 -111.835886 3.5551 BFGS: 19 16:55:09 -112.449141 3.4710 BFGS: 20 16:55:09 -113.063967 3.3920 BFGS: 21 16:55:09 -113.681556 3.4783 BFGS: 22 16:55:09 -114.302434 3.8316 BFGS: 23 16:55:09 -114.925456 4.1896 BFGS: 24 16:55:09 -115.549598 4.5479 BFGS: 25 16:55:09 -116.174120 4.9073 BFGS: 26 16:55:09 -116.798762 5.2712 BFGS: 27 16:55:09 -117.421775 5.6306 BFGS: 28 16:55:10 -118.041783 5.9855 BFGS: 29 16:55:10 -118.657226 6.3375 BFGS: 30 16:55:10 -119.267189 6.6861 BFGS: 31 16:55:10 -119.870857 7.0265 BFGS: 32 16:55:10 -120.466176 7.3658 BFGS: 33 16:55:10 -121.051649 7.6937 BFGS: 34 16:55:10 -121.627040 8.0181 BFGS: 35 16:55:10 -122.188043 8.3287 BFGS: 36 16:55:10 -122.731771 8.6315 BFGS: 37 16:55:10 -123.259896 8.9193 BFGS: 38 16:55:10 -123.774177 9.2001 BFGS: 39 16:55:10 -124.275081 9.4671 BFGS: 40 16:55:10 -124.763897 9.7280 BFGS: 41 16:55:10 -125.242618 9.9750 BFGS: 42 16:55:10 -125.712395 10.2200 BFGS: 43 16:55:10 -126.175351 10.4496 BFGS: 44 16:55:10 -126.632128 10.6806 BFGS: 45 16:55:10 -127.084820 10.8954 BFGS: 46 16:55:10 -127.533846 11.1198 BFGS: 47 16:55:10 -127.981027 11.3170 BFGS: 48 16:55:10 -128.425376 11.5320 BFGS: 49 16:55:10 -128.869502 11.7185 BFGS: 50 16:55:10 -129.311540 11.9298 BFGS: 51 16:55:10 -129.754377 12.0960 BFGS: 52 16:55:10 -130.195173 12.3059 BFGS: 53 16:55:10 -130.637724 12.4522 BFGS: 54 16:55:10 -131.077883 12.6618 BFGS: 55 16:55:10 -131.520389 12.7905 BFGS: 56 16:55:10 -131.960200 12.9915 BFGS: 57 16:55:11 -132.402184 13.1118 BFGS: 58 16:55:11 -132.842205 13.2921 BFGS: 59 16:55:11 -133.283441 13.4110 BFGS: 60 16:55:11 -133.722659 13.5624 BFGS: 61 16:55:11 -134.161714 13.6729 BFGS: 62 16:55:11 -134.598441 13.7997 BFGS: 63 16:55:11 -135.034436 13.8941 BFGS: 64 16:55:11 -135.468333 13.9935 BFGS: 65 16:55:11 -135.900541 14.0689 BFGS: 66 16:55:11 -136.330360 14.1381 BFGS: 67 16:55:11 -136.757202 14.1807 BFGS: 68 16:55:11 -137.180438 14.2126 BFGS: 69 16:55:11 -137.599694 14.2153 BFGS: 70 16:55:11 -138.014174 14.2060 BFGS: 71 16:55:11 -138.424229 14.1613 BFGS: 72 16:55:11 -138.828785 14.0977 BFGS: 73 16:55:11 -139.227102 13.9985 BFGS: 74 16:55:11 -139.618268 13.8747 BFGS: 75 16:55:11 -140.002174 13.7108 BFGS: 76 16:55:11 -140.377703 13.5218 BFGS: 77 16:55:11 -140.745217 13.2849 BFGS: 78 16:55:11 -141.103311 13.0288 BFGS: 79 16:55:11 -141.453025 12.7152 BFGS: 80 16:55:11 -141.792721 12.3927 BFGS: 81 16:55:11 -142.124458 12.0002 BFGS: 82 16:55:12 -142.446511 11.6181 BFGS: 83 16:55:12 -142.762026 11.1515 BFGS: 84 16:55:12 -143.069204 10.7190 BFGS: 85 16:55:12 -143.372102 10.1924 BFGS: 86 16:55:12 -143.669052 9.7184 BFGS: 87 16:55:12 -143.964491 9.1517 BFGS: 88 16:55:12 -144.257275 8.6490 BFGS: 89 16:55:12 -144.551091 8.0633 BFGS: 90 16:55:12 -144.844459 7.5451 BFGS: 91 16:55:12 -145.141237 6.9616 BFGS: 92 16:55:12 -145.441176 6.4364 BFGS: 93 16:55:12 -145.745592 5.8715 BFGS: 94 16:55:12 -146.054650 5.8061 BFGS: 95 16:55:12 -146.369221 5.7657 BFGS: 96 16:55:12 -146.688690 5.6895 BFGS: 97 16:55:12 -147.013454 5.6025 BFGS: 98 16:55:12 -147.342512 5.4846 BFGS: 99 16:55:12 -147.675124 5.3555 BFGS: 100 16:55:12 -148.010658 5.2029 BFGS: 101 16:55:12 -148.348126 5.0403 BFGS: 102 16:55:12 -148.686328 4.8579 BFGS: 103 16:55:12 -149.023688 4.6680 BFGS: 104 16:55:12 -149.358636 4.4644 BFGS: 105 16:55:13 -149.683522 4.2618 BFGS: 106 16:55:13 -149.995360 4.0568 BFGS: 107 16:55:13 -150.294376 3.8573 BFGS: 108 16:55:13 -150.581113 3.6596 BFGS: 109 16:55:13 -150.856159 3.4676 BFGS: 110 16:55:13 -151.120021 3.2806 BFGS: 111 16:55:13 -151.373278 3.1005 BFGS: 112 16:55:13 -151.616797 2.9432 BFGS: 113 16:55:13 -151.850764 2.7769 BFGS: 114 16:55:13 -152.076026 2.6188 BFGS: 115 16:55:13 -152.293479 2.4791 BFGS: 116 16:55:13 -152.503758 2.5278 BFGS: 117 16:55:13 -152.707509 2.7071 BFGS: 118 16:55:13 -152.905494 2.8882 BFGS: 119 16:55:13 -153.098500 3.0722 BFGS: 120 16:55:13 -153.287227 3.2580 BFGS: 121 16:55:13 -153.472425 3.4458 BFGS: 122 16:55:13 -153.654819 3.6374 BFGS: 123 16:55:13 -153.834797 3.8304 BFGS: 124 16:55:13 -154.010806 4.0257 BFGS: 125 16:55:13 -154.183748 4.2195 BFGS: 126 16:55:13 -154.354057 4.4146 BFGS: 127 16:55:13 -154.522514 4.6086 BFGS: 128 16:55:14 -154.689922 4.8025 BFGS: 129 16:55:14 -154.856028 4.9979 BFGS: 130 16:55:14 -155.021902 5.1900 BFGS: 131 16:55:14 -155.187451 5.3871 BFGS: 132 16:55:14 -155.353140 5.5830 BFGS: 133 16:55:14 -155.519237 5.7784 BFGS: 134 16:55:14 -155.686115 5.9743 BFGS: 135 16:55:14 -155.854210 6.1688 BFGS: 136 16:55:14 -156.023929 6.3614 BFGS: 137 16:55:14 -156.195872 6.5544 BFGS: 138 16:55:14 -156.370172 6.7437 BFGS: 139 16:55:14 -156.546985 6.9319 BFGS: 140 16:55:14 -156.726894 7.1189 BFGS: 141 16:55:14 -156.909768 7.3019 BFGS: 142 16:55:14 -157.095769 7.4830 BFGS: 143 16:55:14 -157.284895 7.6621 BFGS: 144 16:55:14 -157.477412 7.8381 BFGS: 145 16:55:14 -157.673576 8.0123 BFGS: 146 16:55:14 -157.873370 8.1840 BFGS: 147 16:55:14 -158.076934 8.3537 BFGS: 148 16:55:14 -158.284600 8.5178 BFGS: 149 16:55:14 -158.496137 8.6817 BFGS: 150 16:55:14 -158.711550 8.8429 BFGS: 151 16:55:14 -158.930951 9.0016 BFGS: 152 16:55:15 -159.154468 9.1578 BFGS: 153 16:55:15 -159.382361 9.3117 BFGS: 154 16:55:15 -159.614516 9.4625 BFGS: 155 16:55:15 -159.850865 9.6107 BFGS: 156 16:55:15 -160.091447 9.7562 BFGS: 157 16:55:15 -160.336286 9.8989 BFGS: 158 16:55:15 -160.585960 10.0386 BFGS: 159 16:55:15 -160.839863 10.1757 BFGS: 160 16:55:15 -161.097914 10.3101 BFGS: 161 16:55:15 -161.359869 10.4414 BFGS: 162 16:55:15 -161.625777 10.5693 BFGS: 163 16:55:15 -161.895290 10.6947 BFGS: 164 16:55:15 -162.168235 10.8167 BFGS: 165 16:55:15 -162.444306 10.9358 BFGS: 166 16:55:15 -162.723295 11.0553 BFGS: 167 16:55:15 -163.005321 11.1678 BFGS: 168 16:55:15 -163.289359 11.2775 BFGS: 169 16:55:15 -163.576124 11.3834 BFGS: 170 16:55:15 -163.864432 11.4857 BFGS: 171 16:55:15 -164.153903 11.5850 BFGS: 172 16:55:15 -164.444157 11.6790 BFGS: 173 16:55:15 -164.734123 11.7710 BFGS: 174 16:55:15 -165.024403 11.8584 BFGS: 175 16:55:16 -165.314888 11.9411 BFGS: 176 16:55:16 -165.605323 12.0188 BFGS: 177 16:55:16 -165.895414 12.0912 BFGS: 178 16:55:16 -166.184793 12.1580 BFGS: 179 16:55:16 -166.473158 12.2192 BFGS: 180 16:55:16 -166.760152 12.2743 BFGS: 181 16:55:16 -167.045422 12.3232 BFGS: 182 16:55:16 -167.328626 12.3654 BFGS: 183 16:55:16 -167.609455 12.4009 BFGS: 184 16:55:16 -167.887482 12.4296 BFGS: 185 16:55:16 -168.162429 12.4510 BFGS: 186 16:55:16 -168.434161 12.4631 BFGS: 187 16:55:16 -168.702145 12.4698 BFGS: 188 16:55:16 -168.967098 12.4689 BFGS: 189 16:55:16 -169.229598 12.4556 BFGS: 190 16:55:16 -169.490254 12.4375 BFGS: 191 16:55:16 -169.743837 12.4113 BFGS: 192 16:55:16 -169.983876 12.3790 BFGS: 193 16:55:16 -170.214864 12.3395 BFGS: 194 16:55:16 -170.442142 12.2960 BFGS: 195 16:55:17 -170.670304 12.2482 BFGS: 196 16:55:17 -170.905411 12.1948 BFGS: 197 16:55:17 -171.152211 12.1340 BFGS: 198 16:55:17 -171.409677 12.0655 BFGS: 199 16:55:17 -171.675278 11.9878 BFGS: 200 16:55:17 -171.950269 11.8975 BFGS: 201 16:55:17 -172.235851 11.7907 BFGS: 202 16:55:17 -172.530026 11.6634 BFGS: 203 16:55:17 -172.833939 11.5139 BFGS: 204 16:55:17 -173.146105 11.3368 BFGS: 205 16:55:17 -173.466366 11.1311 BFGS: 206 16:55:17 -173.794097 10.8942 BFGS: 207 16:55:17 -174.128189 10.6261 BFGS: 208 16:55:17 -174.468475 10.3261 BFGS: 209 16:55:17 -174.814433 9.9916 BFGS: 210 16:55:17 -175.166022 9.6237 BFGS: 211 16:55:17 -175.522325 9.2178 BFGS: 212 16:55:17 -175.882579 8.7756 BFGS: 213 16:55:17 -176.246236 8.2910 BFGS: 214 16:55:17 -176.612625 7.7571 BFGS: 215 16:55:17 -176.980175 7.1783 BFGS: 216 16:55:17 -177.348595 6.5416 BFGS: 217 16:55:17 -177.718346 5.8435 BFGS: 218 16:55:18 -178.088921 5.0689 BFGS: 219 16:55:18 -178.462498 4.4325 BFGS: 220 16:55:18 -178.763978 4.2396 BFGS: 221 16:55:18 -179.017766 4.0485 BFGS: 222 16:55:18 -179.241007 3.8637 BFGS: 223 16:55:18 -179.444097 3.6810 BFGS: 224 16:55:18 -179.633962 3.5042 BFGS: 225 16:55:18 -179.813974 3.3304 BFGS: 226 16:55:18 -179.987002 3.1588 BFGS: 227 16:55:18 -180.153561 2.9869 BFGS: 228 16:55:18 -180.315123 2.8155 BFGS: 229 16:55:18 -180.470905 2.6451 BFGS: 230 16:55:18 -180.622544 2.4779 BFGS: 231 16:55:18 -180.767925 2.3068 BFGS: 232 16:55:18 -180.908542 2.1296 BFGS: 233 16:55:18 -181.042209 1.9583 BFGS: 234 16:55:18 -181.170179 1.7752 BFGS: 235 16:55:18 -181.290506 1.5933 BFGS: 236 16:55:18 -181.403899 1.4048 BFGS: 237 16:55:18 -181.509085 1.2161 BFGS: 238 16:55:18 -181.606209 1.0589 BFGS: 239 16:55:19 -181.694794 1.0362 BFGS: 240 16:55:19 -181.775020 1.0123 BFGS: 241 16:55:19 -181.845987 0.9823 BFGS: 242 16:55:19 -181.907974 0.9491 BFGS: 243 16:55:19 -181.961089 0.9074 BFGS: 244 16:55:19 -182.006374 0.8586 BFGS: 245 16:55:19 -182.042500 0.8010 BFGS: 246 16:55:19 -182.073207 0.7469 BFGS: 247 16:55:19 -182.102899 0.7511 BFGS: 248 16:55:19 -182.134036 0.8227 BFGS: 249 16:55:19 -182.167270 0.8683 BFGS: 250 16:55:19 -182.202309 0.8959 BFGS: 251 16:55:19 -182.238719 0.9105 BFGS: 252 16:55:19 -182.275469 0.9195 BFGS: 253 16:55:19 -182.311947 0.9326 BFGS: 254 16:55:19 -182.347541 0.9458 BFGS: 255 16:55:19 -182.381768 0.9737 BFGS: 256 16:55:19 -182.414138 1.0990 BFGS: 257 16:55:19 -182.445179 1.2264 BFGS: 258 16:55:20 -182.475409 1.3560 BFGS: 259 16:55:20 -182.504427 1.4781 BFGS: 260 16:55:20 -182.533698 1.6021 BFGS: 261 16:55:20 -182.562285 1.7211 BFGS: 262 16:55:20 -182.591965 1.8286 BFGS: 263 16:55:20 -182.620868 1.9462 BFGS: 264 16:55:20 -182.650807 2.0620 BFGS: 265 16:55:20 -182.681662 2.1763 BFGS: 266 16:55:20 -182.713369 2.2853 BFGS: 267 16:55:20 -182.744870 2.3964 BFGS: 268 16:55:20 -182.776840 2.5059 BFGS: 269 16:55:20 -182.809151 2.6142 BFGS: 270 16:55:20 -182.841723 2.7208 BFGS: 271 16:55:20 -182.874518 2.8244 BFGS: 272 16:55:21 -182.907417 2.9295 BFGS: 273 16:55:21 -182.940387 3.0336 BFGS: 274 16:55:21 -182.973453 3.1369 BFGS: 275 16:55:21 -183.006401 3.2408 BFGS: 276 16:55:21 -183.039363 3.3431 BFGS: 277 16:55:21 -183.072296 3.4429 BFGS: 278 16:55:21 -183.104947 3.5426 BFGS: 279 16:55:21 -183.137502 3.7320 BFGS: 280 16:55:21 -183.169639 3.9589 BFGS: 281 16:55:21 -183.201576 4.1836 BFGS: 282 16:55:21 -183.233361 4.4146 BFGS: 283 16:55:21 -183.264680 4.6411 BFGS: 284 16:55:21 -183.295781 4.8722 BFGS: 285 16:55:21 -183.326614 5.0981 BFGS: 286 16:55:22 -183.357178 5.3281 BFGS: 287 16:55:22 -183.387432 5.5507 BFGS: 288 16:55:22 -183.417318 5.7778 BFGS: 289 16:55:22 -183.446922 5.9935 BFGS: 290 16:55:22 -183.476044 6.2148 BFGS: 291 16:55:22 -183.504861 6.4201 BFGS: 292 16:55:22 -183.532915 6.6316 BFGS: 293 16:55:22 -183.560840 6.8282 BFGS: 294 16:55:22 -183.587806 7.0281 BFGS: 295 16:55:22 -183.614677 7.2098 BFGS: 296 16:55:22 -183.641043 7.3927 BFGS: 297 16:55:22 -183.665890 7.5619 BFGS: 298 16:55:22 -183.690345 7.7310 BFGS: 299 16:55:22 -183.713966 7.8623 BFGS: 300 16:55:22 -183.736148 8.0064 BFGS: 301 16:55:22 -183.756937 8.1050 BFGS: 302 16:55:22 -183.776367 8.2161 BFGS: 303 16:55:22 -183.794274 8.2922 BFGS: 304 16:55:22 -183.810676 8.3775 BFGS: 305 16:55:22 -183.825796 8.4343 BFGS: 306 16:55:23 -183.839459 8.4976 BFGS: 307 16:55:23 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5.3572 BFGS: 360 16:55:25 -185.199094 5.3758 BFGS: 361 16:55:26 -185.214874 5.3933 BFGS: 362 16:55:26 -185.230755 5.4100 BFGS: 363 16:55:26 -185.246732 5.4258 BFGS: 364 16:55:26 -185.262791 5.4410 BFGS: 365 16:55:26 -185.278939 5.4553 BFGS: 366 16:55:26 -185.295162 5.4689 BFGS: 367 16:55:26 -185.311457 5.4818 BFGS: 368 16:55:26 -185.327819 5.4940 BFGS: 369 16:55:26 -185.344243 5.5056 BFGS: 370 16:55:26 -185.360754 5.5159 BFGS: 371 16:55:26 -185.377174 5.5279 BFGS: 372 16:55:26 -185.393761 5.5388 BFGS: 373 16:55:26 -185.410395 5.5483 BFGS: 374 16:55:26 -185.427069 5.5569 BFGS: 375 16:55:26 -185.443778 5.5647 BFGS: 376 16:55:26 -185.460520 5.5715 BFGS: 377 16:55:26 -185.477220 5.5785 BFGS: 378 16:55:26 -185.494000 5.5846 BFGS: 379 16:55:26 -185.510811 5.5899 BFGS: 380 16:55:27 -185.527655 5.5907 BFGS: 381 16:55:27 -185.544228 5.5987 BFGS: 382 16:55:27 -185.560977 5.6036 BFGS: 383 16:55:27 -185.577799 5.6073 BFGS: 384 16:55:27 -185.594663 5.6097 BFGS: 385 16:55:27 -185.611487 5.6111 BFGS: 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4.5775 BFGS: 439 16:55:30 -186.455488 4.5336 BFGS: 440 16:55:31 -186.468223 4.4884 BFGS: 441 16:55:31 -186.480965 4.4438 BFGS: 442 16:55:31 -186.493571 4.3977 BFGS: 443 16:55:31 -186.506052 4.3503 BFGS: 444 16:55:31 -186.518392 4.3019 BFGS: 445 16:55:31 -186.530594 4.2529 BFGS: 446 16:55:31 -186.542629 4.2019 BFGS: 447 16:55:31 -186.554505 4.1502 BFGS: 448 16:55:31 -186.566214 4.0972 BFGS: 449 16:55:31 -186.577755 4.0432 BFGS: 450 16:55:32 -186.589124 3.9880 BFGS: 451 16:55:32 -186.600320 3.9318 BFGS: 452 16:55:32 -186.611338 3.8744 BFGS: 453 16:55:32 -186.622177 3.8159 BFGS: 454 16:55:32 -186.632833 3.7526 BFGS: 455 16:55:32 -186.643489 3.6998 BFGS: 456 16:55:32 -186.653828 3.6350 BFGS: 457 16:55:32 -186.663974 3.5737 BFGS: 458 16:55:32 -186.673907 3.5092 BFGS: 459 16:55:33 -186.683628 3.4440 BFGS: 460 16:55:33 -186.693165 3.3769 BFGS: 461 16:55:33 -186.702483 3.3091 BFGS: 462 16:55:33 -186.711601 3.2393 BFGS: 463 16:55:33 -186.720507 3.1689 BFGS: 464 16:55:33 -186.729213 3.0967 BFGS: 465 16:55:33 -186.737715 3.0234 BFGS: 466 16:55:33 -186.745944 2.9652 BFGS: 467 16:55:33 -186.753987 2.9906 BFGS: 468 16:55:34 -186.761806 3.0183 BFGS: 469 16:55:34 -186.769437 3.0440 BFGS: 470 16:55:34 -186.776832 3.0720 BFGS: 471 16:55:34 -186.784036 3.0981 BFGS: 472 16:55:34 -186.790996 3.1267 BFGS: 473 16:55:34 -186.797798 3.1521 BFGS: 474 16:55:34 -186.804266 3.1829 BFGS: 475 16:55:34 -186.810601 3.2097 BFGS: 476 16:55:34 -186.816668 3.2404 BFGS: 477 16:55:34 -186.822574 3.2682 BFGS: 478 16:55:34 -186.828244 3.2995 BFGS: 479 16:55:34 -186.833755 3.3299 BFGS: 480 16:55:34 -186.839049 3.3620 BFGS: 481 16:55:34 -186.844205 3.3938 BFGS: 482 16:55:34 -186.849200 3.4279 BFGS: 483 16:55:35 -186.854130 3.4631 BFGS: 484 16:55:35 -186.858995 3.5013 BFGS: 485 16:55:35 -186.863988 3.5425 BFGS: 486 16:55:35 -186.869332 3.5917 BFGS: 487 16:55:35 -186.875952 3.6583 BFGS: 488 16:55:35 -186.881128 3.6835 BFGS: 489 16:55:35 -186.886294 3.6777 BFGS: 490 16:55:35 -186.890401 3.6654 BFGS: 491 16:55:35 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3.2719 BFGS: 518 16:55:37 -186.916798 3.2717 BFGS: 519 16:55:37 -186.916798 3.2717 BFGS: 520 16:55:37 -186.916798 3.2718 BFGS: 521 16:55:37 -186.916798 3.2719 BFGS: 522 16:55:37 -186.916799 3.2720 BFGS: 523 16:55:37 -186.916799 3.2723 BFGS: 524 16:55:37 -186.916800 3.2727 BFGS: 525 16:55:38 -186.916803 3.2734 BFGS: 526 16:55:38 -186.916812 3.2744 BFGS: 527 16:55:38 -186.916834 3.2762 BFGS: 528 16:55:38 -186.916891 3.2789 BFGS: 529 16:55:38 -186.917040 3.2834 BFGS: 530 16:55:38 -186.917432 3.2905 BFGS: 531 16:55:38 -186.918458 3.3017 BFGS: 532 16:55:38 -186.920793 3.3159 BFGS: 533 16:55:38 -186.924855 3.3321 BFGS: 534 16:55:38 -186.931679 3.3466 BFGS: 535 16:55:38 -186.942330 3.3604 BFGS: 536 16:55:38 -186.958128 3.3738 BFGS: 537 16:55:38 -186.980987 3.3858 BFGS: 538 16:55:38 -187.014227 3.3931 BFGS: 539 16:55:38 -187.059634 3.4052 BFGS: 540 16:55:38 -187.130940 3.5229 BFGS: 541 16:55:38 -187.225889 3.7256 BFGS: 542 16:55:39 -187.296352 3.8417 BFGS: 543 16:55:39 -187.355195 3.9166 BFGS: 544 16:55:39 -187.407852 3.9686 BFGS: 545 16:55:39 -187.456304 4.0010 BFGS: 546 16:55:39 -187.503385 4.0256 BFGS: 547 16:55:39 -187.547685 4.0407 BFGS: 548 16:55:39 -187.590011 4.0507 BFGS: 549 16:55:39 -187.630523 4.0552 BFGS: 550 16:55:39 -187.669952 4.0565 BFGS: 551 16:55:39 -187.708245 4.0541 BFGS: 552 16:55:39 -187.745853 4.0494 BFGS: 553 16:55:39 -187.782855 4.0431 BFGS: 554 16:55:39 -187.818982 4.0339 BFGS: 555 16:55:39 -187.854850 4.0238 BFGS: 556 16:55:39 -187.890001 4.0112 BFGS: 557 16:55:39 -187.924994 3.9981 BFGS: 558 16:55:39 -187.959326 3.9828 BFGS: 559 16:55:40 -187.993508 3.9673 BFGS: 560 16:55:40 -188.027190 3.9498 BFGS: 561 16:55:40 -188.060781 3.9321 BFGS: 562 16:55:40 -188.093891 3.9128 BFGS: 563 16:55:40 -188.126785 3.8933 BFGS: 564 16:55:40 -188.159317 3.8725 BFGS: 565 16:55:40 -188.191697 3.8512 BFGS: 566 16:55:40 -188.223670 3.8288 BFGS: 567 16:55:40 -188.255554 3.8061 BFGS: 568 16:55:40 -188.286970 3.7821 BFGS: 569 16:55:40 -188.318413 3.7584 BFGS: 570 16:55:40 -188.349221 3.7330 BFGS: 571 16:55:40 -188.380269 3.7083 BFGS: 572 16:55:40 -188.410461 3.6815 BFGS: 573 16:55:40 -188.441159 3.6559 BFGS: 574 16:55:40 -188.470711 3.6277 BFGS: 575 16:55:40 -188.501049 3.6013 BFGS: 576 16:55:41 -188.530030 3.5721 BFGS: 577 16:55:41 -188.559876 3.5431 BFGS: 578 16:55:41 -188.588391 3.5141 BFGS: 579 16:55:41 -188.617577 3.4856 BFGS: 580 16:55:41 -188.645766 3.4551 BFGS: 581 16:55:41 -188.674334 3.4252 BFGS: 582 16:55:41 -188.702232 3.3948 BFGS: 583 16:55:41 -188.730123 3.3636 BFGS: 584 16:55:41 -188.757564 3.3318 BFGS: 585 16:55:41 -188.784888 3.2998 BFGS: 586 16:55:41 -188.811721 3.2675 BFGS: 587 16:55:41 -188.838572 3.2346 BFGS: 588 16:55:41 -188.864928 3.2012 BFGS: 589 16:55:41 -188.891214 3.1675 BFGS: 590 16:55:41 -188.917040 3.1332 BFGS: 591 16:55:41 -188.942773 3.0986 BFGS: 592 16:55:41 -188.968049 3.0635 BFGS: 593 16:55:42 -188.993226 3.0282 BFGS: 594 16:55:42 -189.017934 2.9923 BFGS: 595 16:55:42 -189.042553 2.9561 BFGS: 596 16:55:42 -189.066674 2.9194 BFGS: 597 16:55:42 -189.090731 2.8824 BFGS: 598 16:55:42 -189.114245 2.8449 BFGS: 599 16:55:42 -189.137741 2.8070 BFGS: 600 16:55:42 -189.160622 2.7687 BFGS: 601 16:55:42 -189.183564 2.7300 BFGS: 602 16:55:42 -189.205787 2.6919 BFGS: 603 16:55:42 -189.227704 2.6571 BFGS: 604 16:55:42 -189.249347 2.6163 BFGS: 605 16:55:42 -189.271182 2.5765 BFGS: 606 16:55:42 -189.292026 2.5360 BFGS: 607 16:55:42 -189.313406 2.4948 BFGS: 608 16:55:42 -189.333487 2.4538 BFGS: 609 16:55:42 -189.354317 2.4113 BFGS: 610 16:55:43 -189.373692 2.3696 BFGS: 611 16:55:43 -189.393844 2.3251 BFGS: 612 16:55:43 -189.412593 2.2832 BFGS: 613 16:55:43 -189.431899 2.2392 BFGS: 614 16:55:43 -189.450085 2.1958 BFGS: 615 16:55:43 -189.468602 2.1509 BFGS: 616 16:55:43 -189.486174 2.1064 BFGS: 617 16:55:43 -189.503903 2.0606 BFGS: 618 16:55:43 -189.520817 2.0150 BFGS: 619 16:55:43 -189.537764 1.9684 BFGS: 620 16:55:43 -189.553981 1.9219 BFGS: 621 16:55:43 -189.570146 1.8743 BFGS: 622 16:55:43 -189.585632 1.8268 BFGS: 623 16:55:43 -189.601021 1.7782 BFGS: 624 16:55:43 -189.615724 1.7300 BFGS: 625 16:55:43 -189.630319 1.6805 BFGS: 626 16:55:43 -189.644238 1.6313 BFGS: 627 16:55:43 -189.658031 1.5803 BFGS: 628 16:55:44 -189.671215 1.5303 BFGS: 629 16:55:44 -189.684082 1.4794 BFGS: 630 16:55:44 -189.696431 1.4282 BFGS: 631 16:55:44 -189.708468 1.3761 BFGS: 632 16:55:44 -189.719956 1.3239 BFGS: 633 16:55:44 -189.731144 1.2706 BFGS: 634 16:55:44 -189.741739 1.2175 BFGS: 635 16:55:44 -189.752064 1.1632 BFGS: 636 16:55:44 -189.761730 1.1092 BFGS: 637 16:55:44 -189.771185 1.0537 BFGS: 638 16:55:44 -189.779878 0.9992 BFGS: 639 16:55:44 -189.788464 0.9435 BFGS: 640 16:55:44 -189.796170 0.8877 BFGS: 641 16:55:44 -189.803873 0.8287 BFGS: 642 16:55:44 -189.810540 0.7733 BFGS: 643 16:55:44 -189.817281 0.7130 BFGS: 644 16:55:44 -189.822974 0.6569 BFGS: 645 16:55:45 -189.828640 0.5973 BFGS: 646 16:55:45 -189.833415 0.5391 BFGS: 647 16:55:45 -189.837960 0.4776 BFGS: 648 16:55:45 -189.841765 0.4188 BFGS: 649 16:55:45 -189.845206 0.3571 BFGS: 650 16:55:45 -189.848047 0.2986 BFGS: 651 16:55:45 -189.850549 0.2352 BFGS: 652 16:55:45 -189.852273 0.1788 BFGS: 653 16:55:45 -189.853611 0.1354 BFGS: 654 16:55:45 -189.854385 0.1178 BFGS: 655 16:55:45 -189.854711 0.0912 BFGS: 656 16:55:45 -189.854762 0.0821 BFGS: 657 16:55:45 -189.854897 0.0458 BFGS: 658 16:55:45 -189.854988 0.0170 BFGS: 659 16:55:45 -189.855016 0.0057 BFGS: 660 16:55:45 -189.855019 0.0014 BFGS: 661 16:55:45 -189.855019 0.0015 BFGS: 662 16:55:45 -189.855019 0.0013 BFGS: 663 16:55:45 -189.855019 0.0003 BFGS: 664 16:55:46 -189.855019 0.0001 BFGS: 665 16:55:46 -189.855019 0.0000 BFGS: 666 16:55:46 -189.855019 0.0000 BFGS: 667 16:55:46 -189.855019 0.0000 BFGS: 668 16:55:46 -189.855019 0.0000 BFGS: 669 16:55:46 -189.855019 0.0000 BFGS: 670 16:55:46 -189.855019 0.0000 BFGS: 671 16:55:46 -189.855019 0.0000 BFGS: 672 16:55:46 -189.855019 0.0000 Minimization converged after 672 steps. Maximum force component: 2.757488308195637e-09 eV/Angstrom Maximum stress component: 9.475711743164511e-11 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 1.00000000e+00] [2.69850826e-01 0.00000000e+00 9.02759549e-01] [7.30149174e-01 0.00000000e+00 9.72404511e-02] [7.69850826e-01 5.00000000e-01 9.02759549e-01] [2.30149174e-01 5.00000000e-01 9.72404511e-02] [6.90986911e-01 0.00000000e+00 2.86331325e-01] [3.09013089e-01 5.51088568e-33 7.13668675e-01] [1.90986911e-01 5.00000000e-01 2.86331325e-01] [8.09013089e-01 5.00000000e-01 7.13668675e-01] [4.33141023e-01 7.43969567e-32 3.79709732e-01] [5.66858977e-01 1.37772142e-31 6.20290268e-01] [9.33141023e-01 5.00000000e-01 3.79709732e-01] [6.68589770e-02 5.00000000e-01 6.20290268e-01] [5.20936137e-02 1.37772142e-31 8.24492132e-01] [9.47906386e-01 9.64404994e-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 4.13316426e-32 4.41289570e-01] [3.65023053e-01 6.06197425e-32 5.58710430e-01] [1.34976947e-01 5.00000000e-01 4.41289570e-01] [8.65023053e-01 5.00000000e-01 5.58710430e-01]] cellpar = Cell([[15.205066180800308, -6.430439328407886e-17, -4.015927164644729], [-1.1508974720851764e-17, 2.236655296838509, 6.509104572589319e-17], [-13.707857357895918, 1.58034229205144e-16, 9.519098168596978]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.32121413e-09 -3.30961665e-26 -1.93144075e-09] [ 1.32121413e-09 3.30959459e-26 1.93144075e-09] [-1.32121413e-09 -3.30961665e-26 -1.93144075e-09] [ 1.32121413e-09 3.30960562e-26 1.93144075e-09] [ 2.24867456e-10 4.36389763e-26 2.56917426e-09] [-2.24867456e-10 -4.36389763e-26 -2.56917426e-09] [ 2.24867456e-10 4.36389763e-26 2.56917426e-09] [-2.24867456e-10 -4.36389763e-26 -2.56917426e-09] [-2.75748831e-09 4.27206352e-26 2.55920998e-09] [ 2.75748831e-09 -4.27206352e-26 -2.55920998e-09] [-2.75748831e-09 4.27206352e-26 2.55920998e-09] [ 2.75748831e-09 -4.27206352e-26 -2.55920998e-09] [ 1.02951781e-09 -4.13894437e-27 -2.59237732e-10] [-1.02951781e-09 4.13894437e-27 2.59237732e-10] [ 1.02951781e-09 -4.13894437e-27 -2.59237732e-10] [-1.02951781e-09 4.13894437e-27 2.59237732e-10] [ 8.50799868e-10 2.27827455e-26 1.33043493e-09] [-8.50799868e-10 -2.27823044e-26 -1.33043493e-09] [ 8.50799868e-10 2.27827455e-26 1.33043493e-09] [-8.50799868e-10 -2.27827455e-26 -1.33043493e-09]] stress = [ 7.12538883e-11 9.47571174e-11 -1.29574775e-11 -3.71647471e-28 -7.50520456e-11 5.00802347e-28] energy per atom = -8.629773597497076 =============================================== 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