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 11:13:17 -82.664257 6.215231 BFGS: 1 11:13:17 -85.438232 6.281040 BFGS: 2 11:13:17 -88.358103 6.330831 BFGS: 3 11:13:17 -91.257522 6.355996 BFGS: 4 11:13:17 -93.940521 6.351150 BFGS: 5 11:13:17 -96.342140 6.316460 BFGS: 6 11:13:17 -98.504218 6.255637 BFGS: 7 11:13:17 -100.454085 6.152361 BFGS: 8 11:13:17 -102.220108 6.002274 BFGS: 9 11:13:18 -103.840149 5.835767 BFGS: 10 11:13:18 -105.331927 5.625236 BFGS: 11 11:13:18 -106.693017 5.387397 BFGS: 12 11:13:18 -107.911546 5.161641 BFGS: 13 11:13:18 -108.974981 4.928314 BFGS: 14 11:13:18 -109.910644 4.690322 BFGS: 15 11:13:18 -110.754861 4.453806 BFGS: 16 11:13:18 -111.539670 4.231487 BFGS: 17 11:13:18 -112.289443 4.030908 BFGS: 18 11:13:18 -113.021053 3.849702 BFGS: 19 11:13:18 -113.747564 3.693956 BFGS: 20 11:13:18 -114.476598 3.563410 BFGS: 21 11:13:18 -115.211183 3.470383 BFGS: 22 11:13:18 -115.948704 3.391764 BFGS: 23 11:13:18 -116.685034 3.328436 BFGS: 24 11:13:18 -117.413499 3.280516 BFGS: 25 11:13:18 -118.126104 3.337815 BFGS: 26 11:13:18 -118.814089 3.488618 BFGS: 27 11:13:18 -119.469955 3.606895 BFGS: 28 11:13:19 -120.089003 3.685796 BFGS: 29 11:13:19 -120.669217 3.726675 BFGS: 30 11:13:19 -121.212177 3.730808 BFGS: 31 11:13:19 -121.721886 3.704399 BFGS: 32 11:13:19 -122.203557 3.648705 BFGS: 33 11:13:19 -122.660925 3.566563 BFGS: 34 11:13:19 -123.098639 3.468488 BFGS: 35 11:13:19 -123.520650 3.355897 BFGS: 36 11:13:19 -123.930514 3.238071 BFGS: 37 11:13:19 -124.331049 3.112550 BFGS: 38 11:13:19 -124.724751 3.030662 BFGS: 39 11:13:19 -125.113468 3.047844 BFGS: 40 11:13:19 -125.499003 3.064719 BFGS: 41 11:13:19 -125.882353 3.081226 BFGS: 42 11:13:19 -126.264837 3.098670 BFGS: 43 11:13:19 -126.646801 3.119340 BFGS: 44 11:13:19 -127.029329 3.141746 BFGS: 45 11:13:19 -127.411576 3.180042 BFGS: 46 11:13:19 -127.794423 3.204969 BFGS: 47 11:13:19 -128.177252 3.239622 BFGS: 48 11:13:19 -128.560807 3.269373 BFGS: 49 11:13:19 -128.944602 3.295135 BFGS: 50 11:13:19 -129.328044 3.313939 BFGS: 51 11:13:19 -129.710286 3.340058 BFGS: 52 11:13:20 -130.091222 3.379235 BFGS: 53 11:13:20 -130.470206 3.422007 BFGS: 54 11:13:20 -130.846867 3.465348 BFGS: 55 11:13:20 -131.220619 3.510451 BFGS: 56 11:13:20 -131.591146 3.557125 BFGS: 57 11:13:20 -131.958208 3.604606 BFGS: 58 11:13:20 -132.322050 3.652469 BFGS: 59 11:13:20 -132.681962 3.699697 BFGS: 60 11:13:20 -133.038847 3.747898 BFGS: 61 11:13:20 -133.392681 3.793115 BFGS: 62 11:13:20 -133.743595 3.837695 BFGS: 63 11:13:20 -134.092046 3.876414 BFGS: 64 11:13:20 -134.438329 3.913743 BFGS: 65 11:13:21 -134.782681 3.946045 BFGS: 66 11:13:21 -135.125433 3.975644 BFGS: 67 11:13:21 -135.466614 3.997613 BFGS: 68 11:13:21 -135.806369 4.015941 BFGS: 69 11:13:21 -136.144729 4.027344 BFGS: 70 11:13:21 -136.481732 4.033832 BFGS: 71 11:13:21 -136.817255 4.032797 BFGS: 72 11:13:21 -137.151841 4.028154 BFGS: 73 11:13:21 -137.484199 4.012106 BFGS: 74 11:13:21 -137.814614 3.990755 BFGS: 75 11:13:21 -138.142875 3.960384 BFGS: 76 11:13:21 -138.468800 3.923293 BFGS: 77 11:13:22 -138.792137 3.881509 BFGS: 78 11:13:22 -139.112615 3.975396 BFGS: 79 11:13:22 -139.429911 4.110824 BFGS: 80 11:13:22 -139.743635 4.247109 BFGS: 81 11:13:22 -140.053384 4.383471 BFGS: 82 11:13:22 -140.359041 4.519031 BFGS: 83 11:13:22 -140.660354 4.655005 BFGS: 84 11:13:22 -140.957126 4.790399 BFGS: 85 11:13:22 -141.249287 4.923898 BFGS: 86 11:13:22 -141.536769 5.052997 BFGS: 87 11:13:22 -141.819350 5.184181 BFGS: 88 11:13:23 -142.097291 5.312297 BFGS: 89 11:13:23 -142.370271 5.438421 BFGS: 90 11:13:23 -142.638634 5.561793 BFGS: 91 11:13:23 -142.902413 5.681070 BFGS: 92 11:13:23 -143.161807 5.795540 BFGS: 93 11:13:23 -143.416998 5.904279 BFGS: 94 11:13:23 -143.668162 6.007440 BFGS: 95 11:13:23 -143.915540 6.105064 BFGS: 96 11:13:23 -144.159578 6.185158 BFGS: 97 11:13:23 -144.400214 6.267522 BFGS: 98 11:13:23 -144.638021 6.343508 BFGS: 99 11:13:24 -144.872733 6.411290 BFGS: 100 11:13:24 -145.104971 6.470319 BFGS: 101 11:13:24 -145.335410 6.517755 BFGS: 102 11:13:24 -145.563879 6.554664 BFGS: 103 11:13:24 -145.791046 6.584346 BFGS: 104 11:13:24 -146.017387 6.604879 BFGS: 105 11:13:24 -146.243381 6.613724 BFGS: 106 11:13:24 -146.469431 6.613242 BFGS: 107 11:13:24 -146.695957 6.602179 BFGS: 108 11:13:24 -146.923439 6.582490 BFGS: 109 11:13:24 -147.152176 6.551670 BFGS: 110 11:13:24 -147.382634 6.512142 BFGS: 111 11:13:25 -147.614920 6.463998 BFGS: 112 11:13:25 -147.849498 6.409155 BFGS: 113 11:13:25 -148.086436 6.345640 BFGS: 114 11:13:25 -148.325702 6.277700 BFGS: 115 11:13:25 -148.567674 6.206444 BFGS: 116 11:13:25 -148.812447 6.133139 BFGS: 117 11:13:25 -149.060021 6.053460 BFGS: 118 11:13:25 -149.309799 5.970696 BFGS: 119 11:13:25 -149.561924 5.885750 BFGS: 120 11:13:25 -149.816579 5.809117 BFGS: 121 11:13:25 -150.073414 5.722745 BFGS: 122 11:13:26 -150.332073 5.635309 BFGS: 123 11:13:26 -150.592530 5.549148 BFGS: 124 11:13:26 -150.854607 5.463141 BFGS: 125 11:13:26 -151.118147 5.377467 BFGS: 126 11:13:26 -151.383091 5.296615 BFGS: 127 11:13:26 -151.649611 5.211908 BFGS: 128 11:13:26 -151.916105 5.131403 BFGS: 129 11:13:26 -152.183603 5.051155 BFGS: 130 11:13:26 -152.452708 4.974731 BFGS: 131 11:13:26 -152.722193 4.897832 BFGS: 132 11:13:26 -152.992376 4.821586 BFGS: 133 11:13:27 -153.263115 4.746445 BFGS: 134 11:13:27 -153.533472 4.672346 BFGS: 135 11:13:27 -153.803157 4.598655 BFGS: 136 11:13:27 -154.072551 4.522133 BFGS: 137 11:13:27 -154.339926 4.446059 BFGS: 138 11:13:27 -154.606660 4.478170 BFGS: 139 11:13:27 -154.873274 4.609342 BFGS: 140 11:13:28 -155.141448 4.737464 BFGS: 141 11:13:28 -155.413240 4.874298 BFGS: 142 11:13:28 -155.690393 5.001530 BFGS: 143 11:13:28 -155.962357 5.122521 BFGS: 144 11:13:28 -156.232127 5.220896 BFGS: 145 11:13:28 -156.502074 5.306911 BFGS: 146 11:13:28 -156.774091 5.369245 BFGS: 147 11:13:28 -157.049275 5.417909 BFGS: 148 11:13:28 -157.328225 5.445713 BFGS: 149 11:13:28 -157.610629 5.462116 BFGS: 150 11:13:28 -157.897437 5.461313 BFGS: 151 11:13:29 -158.188340 5.450212 BFGS: 152 11:13:29 -158.480777 5.429308 BFGS: 153 11:13:29 -158.771317 5.485548 BFGS: 154 11:13:29 -159.065931 5.570428 BFGS: 155 11:13:29 -159.363406 5.653884 BFGS: 156 11:13:29 -159.662487 5.736575 BFGS: 157 11:13:29 -159.962480 5.814312 BFGS: 158 11:13:29 -160.259754 5.899007 BFGS: 159 11:13:29 -160.557903 5.982659 BFGS: 160 11:13:29 -160.856381 6.065481 BFGS: 161 11:13:29 -161.155031 6.144379 BFGS: 162 11:13:30 -161.454161 6.226692 BFGS: 163 11:13:30 -161.746922 6.310108 BFGS: 164 11:13:30 -162.041519 6.392099 BFGS: 165 11:13:30 -162.336401 6.470882 BFGS: 166 11:13:30 -162.633640 6.546340 BFGS: 167 11:13:30 -162.933377 6.616276 BFGS: 168 11:13:30 -163.234959 6.689836 BFGS: 169 11:13:30 -163.533434 6.761937 BFGS: 170 11:13:30 -163.833395 6.831329 BFGS: 171 11:13:31 -164.139288 6.895137 BFGS: 172 11:13:31 -164.450881 6.954772 BFGS: 173 11:13:31 -164.765689 7.010217 BFGS: 174 11:13:31 -165.086005 7.065114 BFGS: 175 11:13:31 -165.415687 7.113618 BFGS: 176 11:13:31 -165.756185 7.155379 BFGS: 177 11:13:31 -166.108357 7.191801 BFGS: 178 11:13:31 -166.474053 7.221376 BFGS: 179 11:13:31 -166.854865 7.243578 BFGS: 180 11:13:31 -167.252597 7.257500 BFGS: 181 11:13:31 -167.668918 7.262184 BFGS: 182 11:13:31 -168.106059 7.256618 BFGS: 183 11:13:31 -168.565938 7.237383 BFGS: 184 11:13:32 -169.038109 7.204440 BFGS: 185 11:13:32 -169.518943 7.154726 BFGS: 186 11:13:32 -170.009371 7.086608 BFGS: 187 11:13:32 -170.510224 6.997085 BFGS: 188 11:13:32 -171.019322 6.896331 BFGS: 189 11:13:32 -171.542629 6.757673 BFGS: 190 11:13:32 -172.078592 6.589606 BFGS: 191 11:13:32 -172.628585 6.386443 BFGS: 192 11:13:32 -173.191868 6.142219 BFGS: 193 11:13:32 -173.741806 5.868589 BFGS: 194 11:13:32 -174.232218 5.587037 BFGS: 195 11:13:32 -174.671733 5.306315 BFGS: 196 11:13:32 -175.067885 5.023324 BFGS: 197 11:13:33 -175.425656 4.751864 BFGS: 198 11:13:33 -175.751458 4.476045 BFGS: 199 11:13:33 -176.047352 4.213572 BFGS: 200 11:13:33 -176.318889 3.948152 BFGS: 201 11:13:33 -176.565877 3.699322 BFGS: 202 11:13:33 -176.793278 3.453177 BFGS: 203 11:13:33 -177.000490 3.218216 BFGS: 204 11:13:33 -177.191525 2.985656 BFGS: 205 11:13:33 -177.366648 2.774638 BFGS: 206 11:13:33 -177.528129 2.560540 BFGS: 207 11:13:33 -177.676534 2.358521 BFGS: 208 11:13:33 -177.813752 2.161248 BFGS: 209 11:13:33 -177.940703 2.041593 BFGS: 210 11:13:33 -178.058515 2.080077 BFGS: 211 11:13:33 -178.168175 2.114821 BFGS: 212 11:13:34 -178.270720 2.139799 BFGS: 213 11:13:34 -178.367006 2.159867 BFGS: 214 11:13:34 -178.457912 2.171966 BFGS: 215 11:13:34 -178.544210 2.178855 BFGS: 216 11:13:34 -178.626659 2.178719 BFGS: 217 11:13:34 -178.705918 2.173734 BFGS: 218 11:13:34 -178.782626 2.162341 BFGS: 219 11:13:34 -178.857460 2.149774 BFGS: 220 11:13:34 -178.930794 2.125883 BFGS: 221 11:13:34 -179.003256 2.097286 BFGS: 222 11:13:34 -179.075245 2.063717 BFGS: 223 11:13:34 -179.147169 2.023913 BFGS: 224 11:13:34 -179.219408 1.978139 BFGS: 225 11:13:34 -179.292331 1.925667 BFGS: 226 11:13:34 -179.366210 1.863210 BFGS: 227 11:13:34 -179.441241 1.795510 BFGS: 228 11:13:34 -179.517860 1.767740 BFGS: 229 11:13:34 -179.596389 1.749015 BFGS: 230 11:13:35 -179.676838 1.719661 BFGS: 231 11:13:35 -179.759771 1.682153 BFGS: 232 11:13:35 -179.845427 1.624016 BFGS: 233 11:13:35 -179.934594 1.539701 BFGS: 234 11:13:35 -180.028704 1.414723 BFGS: 235 11:13:35 -180.110477 1.258958 BFGS: 236 11:13:35 -180.176967 1.077235 BFGS: 237 11:13:35 -180.242703 0.912482 BFGS: 238 11:13:35 -180.289286 0.748112 BFGS: 239 11:13:35 -180.325863 0.679129 BFGS: 240 11:13:36 -180.356541 0.621844 BFGS: 241 11:13:36 -180.381633 0.536733 BFGS: 242 11:13:36 -180.400874 0.414436 BFGS: 243 11:13:36 -180.413962 0.306105 BFGS: 244 11:13:36 -180.420463 0.261810 BFGS: 245 11:13:36 -180.425943 0.227402 BFGS: 246 11:13:36 -180.433288 0.200001 BFGS: 247 11:13:36 -180.436584 0.157581 BFGS: 248 11:13:37 -180.437678 0.149000 BFGS: 249 11:13:37 -180.438228 0.077188 BFGS: 250 11:13:37 -180.438830 0.067787 BFGS: 251 11:13:37 -180.439472 0.066557 BFGS: 252 11:13:37 -180.439753 0.069134 BFGS: 253 11:13:37 -180.439921 0.072237 BFGS: 254 11:13:37 -180.440014 0.075096 BFGS: 255 11:13:37 -180.440087 0.077990 BFGS: 256 11:13:37 -180.440141 0.079251 BFGS: 257 11:13:38 -180.440183 0.079350 BFGS: 258 11:13:38 -180.440206 0.078166 BFGS: 259 11:13:38 -180.440243 0.073810 BFGS: 260 11:13:38 -180.440264 0.073126 BFGS: 261 11:13:38 -180.440381 0.072059 BFGS: 262 11:13:38 -180.440477 0.072100 BFGS: 263 11:13:38 -180.440625 0.071100 BFGS: 264 11:13:38 -180.440730 0.069311 BFGS: 265 11:13:38 -180.440758 0.072603 BFGS: 266 11:13:38 -180.440771 0.074650 BFGS: 267 11:13:38 -180.440786 0.076218 BFGS: 268 11:13:38 -180.440827 0.079154 BFGS: 269 11:13:38 -180.440916 0.083124 BFGS: 270 11:13:38 -180.441130 0.088915 BFGS: 271 11:13:39 -180.441616 0.107050 BFGS: 272 11:13:39 -180.442536 0.144471 BFGS: 273 11:13:39 -180.443550 0.169435 BFGS: 274 11:13:39 -180.444667 0.187156 BFGS: 275 11:13:39 -180.445859 0.200326 BFGS: 276 11:13:39 -180.447126 0.210404 BFGS: 277 11:13:39 -180.448395 0.219130 BFGS: 278 11:13:39 -180.449699 0.226631 BFGS: 279 11:13:39 -180.451027 0.232594 BFGS: 280 11:13:39 -180.452367 0.238394 BFGS: 281 11:13:39 -180.453723 0.242978 BFGS: 282 11:13:40 -180.455092 0.246960 BFGS: 283 11:13:40 -180.456470 0.250435 BFGS: 284 11:13:40 -180.457855 0.253580 BFGS: 285 11:13:40 -180.459251 0.256315 BFGS: 286 11:13:40 -180.460667 0.258622 BFGS: 287 11:13:40 -180.462129 0.259644 BFGS: 288 11:13:40 -180.463605 0.261500 BFGS: 289 11:13:40 -180.465098 0.262293 BFGS: 290 11:13:41 -180.466610 0.262884 BFGS: 291 11:13:41 -180.468143 0.263065 BFGS: 292 11:13:41 -180.469698 0.262935 BFGS: 293 11:13:41 -180.471280 0.261864 BFGS: 294 11:13:41 -180.472910 0.261292 BFGS: 295 11:13:41 -180.474700 0.257679 BFGS: 296 11:13:41 -180.476489 0.254145 BFGS: 297 11:13:41 -180.478279 0.250445 BFGS: 298 11:13:41 -180.480069 0.246629 BFGS: 299 11:13:41 -180.481864 0.242677 BFGS: 300 11:13:41 -180.483663 0.238444 BFGS: 301 11:13:41 -180.485461 0.234160 BFGS: 302 11:13:42 -180.487260 0.229703 BFGS: 303 11:13:42 -180.489059 0.225092 BFGS: 304 11:13:42 -180.490856 0.226192 BFGS: 305 11:13:42 -180.492703 0.232944 BFGS: 306 11:13:42 -180.494592 0.237462 BFGS: 307 11:13:42 -180.496477 0.244616 BFGS: 308 11:13:42 -180.498357 0.251154 BFGS: 309 11:13:42 -180.500231 0.257811 BFGS: 310 11:13:42 -180.502100 0.264622 BFGS: 311 11:13:42 -180.503970 0.270876 BFGS: 312 11:13:42 -180.505828 0.279090 BFGS: 313 11:13:42 -180.507692 0.285887 BFGS: 314 11:13:43 -180.509645 0.291964 BFGS: 315 11:13:43 -180.511569 0.299053 BFGS: 316 11:13:43 -180.513469 0.305577 BFGS: 317 11:13:43 -180.515346 0.311967 BFGS: 318 11:13:43 -180.517203 0.315829 BFGS: 319 11:13:43 -180.519061 0.323816 BFGS: 320 11:13:43 -180.520895 0.330531 BFGS: 321 11:13:43 -180.522701 0.336898 BFGS: 322 11:13:43 -180.524478 0.343047 BFGS: 323 11:13:43 -180.526227 0.349021 BFGS: 324 11:13:43 -180.527945 0.354821 BFGS: 325 11:13:43 -180.529630 0.360439 BFGS: 326 11:13:43 -180.531288 0.365862 BFGS: 327 11:13:43 -180.532910 0.371637 BFGS: 328 11:13:43 -180.534496 0.376781 BFGS: 329 11:13:43 -180.536044 0.381626 BFGS: 330 11:13:43 -180.537551 0.386140 BFGS: 331 11:13:44 -180.539016 0.390388 BFGS: 332 11:13:44 -180.540438 0.394334 BFGS: 333 11:13:44 -180.541814 0.397964 BFGS: 334 11:13:44 -180.543145 0.401254 BFGS: 335 11:13:44 -180.544434 0.404180 BFGS: 336 11:13:44 -180.545673 0.409337 BFGS: 337 11:13:44 -180.546864 0.416452 BFGS: 338 11:13:44 -180.548009 0.423239 BFGS: 339 11:13:44 -180.549109 0.429310 BFGS: 340 11:13:44 -180.550167 0.435641 BFGS: 341 11:13:44 -180.551176 0.441608 BFGS: 342 11:13:44 -180.552161 0.449241 BFGS: 343 11:13:44 -180.553120 0.454823 BFGS: 344 11:13:44 -180.554051 0.459755 BFGS: 345 11:13:44 -180.554959 0.464000 BFGS: 346 11:13:44 -180.555852 0.467571 BFGS: 347 11:13:44 -180.556744 0.470415 BFGS: 348 11:13:44 -180.557649 0.472454 BFGS: 349 11:13:44 -180.558584 0.473597 BFGS: 350 11:13:45 -180.559569 0.473747 BFGS: 351 11:13:45 -180.560623 0.472804 BFGS: 352 11:13:45 -180.561769 0.470668 BFGS: 353 11:13:45 -180.563028 0.466757 BFGS: 354 11:13:45 -180.564383 0.462844 BFGS: 355 11:13:45 -180.565906 0.456858 BFGS: 356 11:13:45 -180.567603 0.449213 BFGS: 357 11:13:45 -180.569487 0.439817 BFGS: 358 11:13:45 -180.571569 0.429009 BFGS: 359 11:13:45 -180.573868 0.443498 BFGS: 360 11:13:45 -180.576397 0.456494 BFGS: 361 11:13:45 -180.579118 0.468088 BFGS: 362 11:13:45 -180.582095 0.477684 BFGS: 363 11:13:45 -180.585318 0.485136 BFGS: 364 11:13:45 -180.588785 0.489840 BFGS: 365 11:13:45 -180.592488 0.491222 BFGS: 366 11:13:45 -180.596338 0.488908 BFGS: 367 11:13:45 -180.600423 0.481283 BFGS: 368 11:13:46 -180.604657 0.467584 BFGS: 369 11:13:46 -180.608982 0.445801 BFGS: 370 11:13:46 -180.613297 0.411818 BFGS: 371 11:13:46 -180.617467 0.359295 BFGS: 372 11:13:46 -180.620976 0.272863 BFGS: 373 11:13:46 -180.622656 0.208061 BFGS: 374 11:13:46 -180.624579 0.164502 BFGS: 375 11:13:46 -180.626070 0.099908 BFGS: 376 11:13:46 -180.626798 0.039244 BFGS: 377 11:13:46 -180.626993 0.027868 BFGS: 378 11:13:46 -180.627184 0.019285 BFGS: 379 11:13:46 -180.627312 0.011995 BFGS: 380 11:13:46 -180.627367 0.004453 BFGS: 381 11:13:46 -180.627374 0.001449 BFGS: 382 11:13:46 -180.627374 0.000823 BFGS: 383 11:13:46 -180.627374 0.000482 BFGS: 384 11:13:46 -180.627374 0.000110 BFGS: 385 11:13:46 -180.627374 0.000022 BFGS: 386 11:13:46 -180.627374 0.000005 BFGS: 387 11:13:47 -180.627374 0.000002 BFGS: 388 11:13:47 -180.627374 0.000001 BFGS: 389 11:13:47 -180.627374 0.000000 BFGS: 390 11:13:47 -180.627374 0.000000 BFGS: 391 11:13:47 -180.627374 0.000000 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 11:13:49 -88.473615 6.058463 BFGS: 1 11:13:49 -91.280626 6.076752 BFGS: 2 11:13:49 -93.993866 6.090241 BFGS: 3 11:13:50 -96.518422 6.134727 BFGS: 4 11:13:50 -98.616423 6.133881 BFGS: 5 11:13:50 -100.375297 6.065274 BFGS: 6 11:13:50 -101.883843 5.940859 BFGS: 7 11:13:50 -103.217674 5.768408 BFGS: 8 11:13:50 -104.396323 5.560755 BFGS: 9 11:13:50 -105.430351 5.322124 BFGS: 10 11:13:50 -106.346260 5.064633 BFGS: 11 11:13:50 -107.169402 4.806891 BFGS: 12 11:13:50 -107.926515 4.544467 BFGS: 13 11:13:50 -108.634391 4.302039 BFGS: 14 11:13:50 -109.312802 4.059541 BFGS: 15 11:13:50 -109.965142 3.892971 BFGS: 16 11:13:51 -110.599075 3.762921 BFGS: 17 11:13:51 -111.219947 3.656356 BFGS: 18 11:13:51 -111.835886 3.555093 BFGS: 19 11:13:51 -112.449141 3.471007 BFGS: 20 11:13:51 -113.063967 3.391957 BFGS: 21 11:13:51 -113.681556 3.478270 BFGS: 22 11:13:51 -114.302434 3.831621 BFGS: 23 11:13:51 -114.925456 4.189597 BFGS: 24 11:13:51 -115.549598 4.547930 BFGS: 25 11:13:51 -116.174120 4.907305 BFGS: 26 11:13:51 -116.798762 5.271240 BFGS: 27 11:13:52 -117.421775 5.630632 BFGS: 28 11:13:52 -118.041783 5.985539 BFGS: 29 11:13:52 -118.657226 6.337548 BFGS: 30 11:13:52 -119.267189 6.686110 BFGS: 31 11:13:52 -119.870857 7.026525 BFGS: 32 11:13:52 -120.466176 7.365791 BFGS: 33 11:13:52 -121.051649 7.693661 BFGS: 34 11:13:52 -121.627040 8.018120 BFGS: 35 11:13:52 -122.188043 8.328692 BFGS: 36 11:13:53 -122.731771 8.631545 BFGS: 37 11:13:53 -123.259896 8.919270 BFGS: 38 11:13:53 -123.774177 9.200087 BFGS: 39 11:13:53 -124.275081 9.467144 BFGS: 40 11:13:53 -124.763897 9.728003 BFGS: 41 11:13:53 -125.242618 9.974966 BFGS: 42 11:13:53 -125.712395 10.219954 BFGS: 43 11:13:53 -126.175351 10.449587 BFGS: 44 11:13:53 -126.632128 10.680585 BFGS: 45 11:13:54 -127.084820 10.895433 BFGS: 46 11:13:54 -127.533846 11.119761 BFGS: 47 11:13:54 -127.981027 11.316991 BFGS: 48 11:13:54 -128.425376 11.532024 BFGS: 49 11:13:54 -128.869502 11.718535 BFGS: 50 11:13:54 -129.311540 11.929812 BFGS: 51 11:13:54 -129.754377 12.096041 BFGS: 52 11:13:55 -130.195173 12.305906 BFGS: 53 11:13:55 -130.637724 12.452236 BFGS: 54 11:13:55 -131.077883 12.661799 BFGS: 55 11:13:55 -131.520389 12.790457 BFGS: 56 11:13:55 -131.960200 12.991532 BFGS: 57 11:13:55 -132.402184 13.111769 BFGS: 58 11:13:55 -132.842205 13.292071 BFGS: 59 11:13:56 -133.283441 13.410973 BFGS: 60 11:13:56 -133.722659 13.562435 BFGS: 61 11:13:56 -134.161714 13.672925 BFGS: 62 11:13:56 -134.598441 13.799653 BFGS: 63 11:13:56 -135.034436 13.894141 BFGS: 64 11:13:56 -135.468333 13.993499 BFGS: 65 11:13:56 -135.900541 14.068909 BFGS: 66 11:13:57 -136.330360 14.138054 BFGS: 67 11:13:57 -136.757202 14.180735 BFGS: 68 11:13:57 -137.180438 14.212600 BFGS: 69 11:13:57 -137.599694 14.215334 BFGS: 70 11:13:57 -138.014174 14.206000 BFGS: 71 11:13:57 -138.424229 14.161338 BFGS: 72 11:13:57 -138.828785 14.097658 BFGS: 73 11:13:58 -139.227102 13.998468 BFGS: 74 11:13:58 -139.618268 13.874712 BFGS: 75 11:13:58 -140.002174 13.710789 BFGS: 76 11:13:58 -140.377703 13.521838 BFGS: 77 11:13:58 -140.745217 13.284926 BFGS: 78 11:13:58 -141.103311 13.028787 BFGS: 79 11:13:58 -141.453025 12.715225 BFGS: 80 11:13:59 -141.792721 12.392746 BFGS: 81 11:13:59 -142.124458 12.000171 BFGS: 82 11:13:59 -142.446511 11.618064 BFGS: 83 11:13:59 -142.762026 11.151508 BFGS: 84 11:13:59 -143.069204 10.719025 BFGS: 85 11:13:59 -143.372102 10.192436 BFGS: 86 11:13:59 -143.669052 9.718395 BFGS: 87 11:13:59 -143.964491 9.151672 BFGS: 88 11:14:00 -144.257275 8.648979 BFGS: 89 11:14:00 -144.551091 8.063322 BFGS: 90 11:14:00 -144.844459 7.545056 BFGS: 91 11:14:00 -145.141237 6.961608 BFGS: 92 11:14:00 -145.441176 6.436405 BFGS: 93 11:14:00 -145.745592 5.871522 BFGS: 94 11:14:00 -146.054650 5.806099 BFGS: 95 11:14:00 -146.369221 5.765653 BFGS: 96 11:14:01 -146.688690 5.689547 BFGS: 97 11:14:01 -147.013454 5.602518 BFGS: 98 11:14:01 -147.342512 5.484601 BFGS: 99 11:14:01 -147.675124 5.355524 BFGS: 100 11:14:01 -148.010658 5.202913 BFGS: 101 11:14:01 -148.348126 5.040299 BFGS: 102 11:14:01 -148.686328 4.857877 BFGS: 103 11:14:02 -149.023688 4.668019 BFGS: 104 11:14:02 -149.358636 4.464419 BFGS: 105 11:14:02 -149.683522 4.261829 BFGS: 106 11:14:02 -149.995360 4.056772 BFGS: 107 11:14:02 -150.294376 3.857269 BFGS: 108 11:14:02 -150.581113 3.659565 BFGS: 109 11:14:02 -150.856159 3.467579 BFGS: 110 11:14:03 -151.120021 3.280627 BFGS: 111 11:14:03 -151.373278 3.100528 BFGS: 112 11:14:03 -151.616797 2.943161 BFGS: 113 11:14:03 -151.850764 2.776937 BFGS: 114 11:14:03 -152.076026 2.618807 BFGS: 115 11:14:03 -152.293479 2.479083 BFGS: 116 11:14:04 -152.503758 2.527819 BFGS: 117 11:14:04 -152.707509 2.707116 BFGS: 118 11:14:04 -152.905494 2.888194 BFGS: 119 11:14:04 -153.098500 3.072223 BFGS: 120 11:14:04 -153.287227 3.258030 BFGS: 121 11:14:04 -153.472425 3.445784 BFGS: 122 11:14:05 -153.654819 3.637439 BFGS: 123 11:14:05 -153.834797 3.830412 BFGS: 124 11:14:05 -154.010806 4.025714 BFGS: 125 11:14:05 -154.183748 4.219531 BFGS: 126 11:14:05 -154.354057 4.414633 BFGS: 127 11:14:05 -154.522514 4.608616 BFGS: 128 11:14:05 -154.689922 4.802536 BFGS: 129 11:14:05 -154.856028 4.997928 BFGS: 130 11:14:05 -155.021902 5.190015 BFGS: 131 11:14:05 -155.187451 5.387122 BFGS: 132 11:14:05 -155.353140 5.583046 BFGS: 133 11:14:05 -155.519237 5.778441 BFGS: 134 11:14:05 -155.686115 5.974264 BFGS: 135 11:14:05 -155.854210 6.168799 BFGS: 136 11:14:06 -156.023929 6.361363 BFGS: 137 11:14:06 -156.195872 6.554398 BFGS: 138 11:14:06 -156.370172 6.743657 BFGS: 139 11:14:06 -156.546985 6.931932 BFGS: 140 11:14:06 -156.726894 7.118908 BFGS: 141 11:14:06 -156.909768 7.301860 BFGS: 142 11:14:06 -157.095769 7.483006 BFGS: 143 11:14:06 -157.284895 7.662057 BFGS: 144 11:14:07 -157.477412 7.838076 BFGS: 145 11:14:07 -157.673576 8.012279 BFGS: 146 11:14:07 -157.873370 8.183983 BFGS: 147 11:14:07 -158.076934 8.353699 BFGS: 148 11:14:07 -158.284600 8.517774 BFGS: 149 11:14:07 -158.496137 8.681745 BFGS: 150 11:14:07 -158.711550 8.842917 BFGS: 151 11:14:07 -158.930951 9.001643 BFGS: 152 11:14:08 -159.154468 9.157776 BFGS: 153 11:14:08 -159.382361 9.311718 BFGS: 154 11:14:08 -159.614516 9.462534 BFGS: 155 11:14:08 -159.850865 9.610749 BFGS: 156 11:14:08 -160.091447 9.756161 BFGS: 157 11:14:08 -160.336286 9.898856 BFGS: 158 11:14:08 -160.585960 10.038636 BFGS: 159 11:14:08 -160.839863 10.175707 BFGS: 160 11:14:09 -161.097914 10.310119 BFGS: 161 11:14:09 -161.359869 10.441351 BFGS: 162 11:14:09 -161.625777 10.569273 BFGS: 163 11:14:09 -161.895290 10.694720 BFGS: 164 11:14:09 -162.168235 10.816713 BFGS: 165 11:14:09 -162.444306 10.935802 BFGS: 166 11:14:09 -162.723295 11.055294 BFGS: 167 11:14:10 -163.005321 11.167781 BFGS: 168 11:14:10 -163.289359 11.277503 BFGS: 169 11:14:10 -163.576124 11.383374 BFGS: 170 11:14:10 -163.864432 11.485651 BFGS: 171 11:14:10 -164.153903 11.584952 BFGS: 172 11:14:10 -164.444157 11.678952 BFGS: 173 11:14:10 -164.734123 11.771042 BFGS: 174 11:14:11 -165.024403 11.858437 BFGS: 175 11:14:11 -165.314888 11.941119 BFGS: 176 11:14:11 -165.605323 12.018778 BFGS: 177 11:14:11 -165.895414 12.091191 BFGS: 178 11:14:11 -166.184793 12.158039 BFGS: 179 11:14:11 -166.473158 12.219183 BFGS: 180 11:14:12 -166.760152 12.274311 BFGS: 181 11:14:12 -167.045422 12.323185 BFGS: 182 11:14:12 -167.328626 12.365440 BFGS: 183 11:14:12 -167.609455 12.400932 BFGS: 184 11:14:12 -167.887482 12.429551 BFGS: 185 11:14:12 -168.162429 12.451021 BFGS: 186 11:14:12 -168.434161 12.463098 BFGS: 187 11:14:12 -168.702145 12.469830 BFGS: 188 11:14:12 -168.967098 12.468922 BFGS: 189 11:14:12 -169.229598 12.455612 BFGS: 190 11:14:13 -169.490254 12.437496 BFGS: 191 11:14:13 -169.743837 12.411342 BFGS: 192 11:14:13 -169.983876 12.379018 BFGS: 193 11:14:13 -170.214864 12.339486 BFGS: 194 11:14:13 -170.442142 12.296046 BFGS: 195 11:14:13 -170.670304 12.248164 BFGS: 196 11:14:13 -170.905411 12.194766 BFGS: 197 11:14:13 -171.152211 12.134008 BFGS: 198 11:14:13 -171.409677 12.065478 BFGS: 199 11:14:13 -171.675278 11.987848 BFGS: 200 11:14:13 -171.950269 11.897485 BFGS: 201 11:14:13 -172.235851 11.790674 BFGS: 202 11:14:14 -172.530026 11.663367 BFGS: 203 11:14:14 -172.833939 11.513933 BFGS: 204 11:14:14 -173.146105 11.336795 BFGS: 205 11:14:14 -173.466366 11.131119 BFGS: 206 11:14:14 -173.794097 10.894248 BFGS: 207 11:14:14 -174.128189 10.626062 BFGS: 208 11:14:14 -174.468475 10.326059 BFGS: 209 11:14:14 -174.814433 9.991556 BFGS: 210 11:14:14 -175.166022 9.623655 BFGS: 211 11:14:15 -175.522325 9.217844 BFGS: 212 11:14:15 -175.882579 8.775571 BFGS: 213 11:14:15 -176.246236 8.290987 BFGS: 214 11:14:15 -176.612625 7.757068 BFGS: 215 11:14:15 -176.980175 7.178331 BFGS: 216 11:14:15 -177.348595 6.541605 BFGS: 217 11:14:15 -177.718346 5.843520 BFGS: 218 11:14:15 -178.088921 5.068888 BFGS: 219 11:14:16 -178.462498 4.432531 BFGS: 220 11:14:16 -178.763978 4.239565 BFGS: 221 11:14:16 -179.017766 4.048451 BFGS: 222 11:14:16 -179.241007 3.863744 BFGS: 223 11:14:16 -179.444097 3.681022 BFGS: 224 11:14:16 -179.633962 3.504168 BFGS: 225 11:14:16 -179.813974 3.330354 BFGS: 226 11:14:16 -179.987002 3.158756 BFGS: 227 11:14:16 -180.153561 2.986914 BFGS: 228 11:14:16 -180.315123 2.815535 BFGS: 229 11:14:16 -180.470905 2.645080 BFGS: 230 11:14:17 -180.622544 2.477883 BFGS: 231 11:14:17 -180.767925 2.306800 BFGS: 232 11:14:17 -180.908542 2.129566 BFGS: 233 11:14:17 -181.042209 1.958301 BFGS: 234 11:14:17 -181.170179 1.775182 BFGS: 235 11:14:17 -181.290506 1.593330 BFGS: 236 11:14:17 -181.403899 1.404777 BFGS: 237 11:14:17 -181.509085 1.216145 BFGS: 238 11:14:17 -181.606209 1.058859 BFGS: 239 11:14:17 -181.694794 1.036174 BFGS: 240 11:14:18 -181.775020 1.012321 BFGS: 241 11:14:18 -181.845987 0.982343 BFGS: 242 11:14:18 -181.907974 0.949100 BFGS: 243 11:14:18 -181.961089 0.907397 BFGS: 244 11:14:18 -182.006374 0.858562 BFGS: 245 11:14:19 -182.042500 0.800969 BFGS: 246 11:14:19 -182.073207 0.746877 BFGS: 247 11:14:19 -182.102899 0.751093 BFGS: 248 11:14:19 -182.134036 0.822721 BFGS: 249 11:14:19 -182.167270 0.868320 BFGS: 250 11:14:19 -182.202309 0.895941 BFGS: 251 11:14:20 -182.238719 0.910467 BFGS: 252 11:14:20 -182.275469 0.919455 BFGS: 253 11:14:20 -182.311947 0.932607 BFGS: 254 11:14:20 -182.347541 0.945787 BFGS: 255 11:14:20 -182.381768 0.973661 BFGS: 256 11:14:21 -182.414138 1.098958 BFGS: 257 11:14:21 -182.445179 1.226437 BFGS: 258 11:14:21 -182.475409 1.356006 BFGS: 259 11:14:21 -182.504427 1.478076 BFGS: 260 11:14:21 -182.533698 1.602114 BFGS: 261 11:14:21 -182.562285 1.721118 BFGS: 262 11:14:21 -182.591965 1.828635 BFGS: 263 11:14:21 -182.620868 1.946168 BFGS: 264 11:14:21 -182.650807 2.062013 BFGS: 265 11:14:21 -182.681662 2.176283 BFGS: 266 11:14:21 -182.713369 2.285316 BFGS: 267 11:14:22 -182.744870 2.396357 BFGS: 268 11:14:22 -182.776840 2.505886 BFGS: 269 11:14:22 -182.809151 2.614167 BFGS: 270 11:14:22 -182.841723 2.720849 BFGS: 271 11:14:22 -182.874518 2.824360 BFGS: 272 11:14:22 -182.907417 2.929483 BFGS: 273 11:14:22 -182.940387 3.033613 BFGS: 274 11:14:22 -182.973453 3.136859 BFGS: 275 11:14:22 -183.006401 3.240767 BFGS: 276 11:14:22 -183.039363 3.343094 BFGS: 277 11:14:22 -183.072296 3.442944 BFGS: 278 11:14:23 -183.104947 3.542611 BFGS: 279 11:14:23 -183.137502 3.732011 BFGS: 280 11:14:23 -183.169639 3.958889 BFGS: 281 11:14:23 -183.201576 4.183618 BFGS: 282 11:14:23 -183.233361 4.414602 BFGS: 283 11:14:23 -183.264680 4.641133 BFGS: 284 11:14:24 -183.295781 4.872181 BFGS: 285 11:14:24 -183.326614 5.098079 BFGS: 286 11:14:24 -183.357178 5.328119 BFGS: 287 11:14:24 -183.387432 5.550659 BFGS: 288 11:14:24 -183.417318 5.777797 BFGS: 289 11:14:24 -183.446922 5.993547 BFGS: 290 11:14:24 -183.476044 6.214773 BFGS: 291 11:14:25 -183.504861 6.420108 BFGS: 292 11:14:25 -183.532915 6.631573 BFGS: 293 11:14:25 -183.560840 6.828239 BFGS: 294 11:14:25 -183.587806 7.028064 BFGS: 295 11:14:25 -183.614677 7.209773 BFGS: 296 11:14:25 -183.641043 7.392718 BFGS: 297 11:14:25 -183.665890 7.561896 BFGS: 298 11:14:26 -183.690345 7.730986 BFGS: 299 11:14:26 -183.713966 7.862329 BFGS: 300 11:14:26 -183.736148 8.006372 BFGS: 301 11:14:26 -183.756937 8.105046 BFGS: 302 11:14:26 -183.776367 8.216146 BFGS: 303 11:14:26 -183.794274 8.292232 BFGS: 304 11:14:26 -183.810676 8.377497 BFGS: 305 11:14:26 -183.825796 8.434261 BFGS: 306 11:14:26 -183.839459 8.497571 BFGS: 307 11:14:26 -183.852336 8.539022 BFGS: 308 11:14:26 -183.863424 8.609036 BFGS: 309 11:14:26 -183.874343 8.634950 BFGS: 310 11:14:27 -183.885702 8.722304 BFGS: 311 11:14:27 -183.898222 8.769333 BFGS: 312 11:14:27 -183.914305 8.920885 BFGS: 313 11:14:27 -183.935347 8.998621 BFGS: 314 11:14:27 -183.960517 9.219689 BFGS: 315 11:14:27 -183.988515 9.371148 BFGS: 316 11:14:27 -184.018407 9.544812 BFGS: 317 11:14:27 -184.049607 9.689414 BFGS: 318 11:14:28 -184.081718 9.824801 BFGS: 319 11:14:28 -184.112602 9.980143 BFGS: 320 11:14:28 -184.144171 10.131219 BFGS: 321 11:14:28 -184.177661 10.255847 BFGS: 322 11:14:28 -184.222629 10.333521 BFGS: 323 11:14:28 -184.271393 10.419146 BFGS: 324 11:14:28 -184.335634 10.389045 BFGS: 325 11:14:29 -184.392397 10.385662 BFGS: 326 11:14:29 -184.457025 10.240866 BFGS: 327 11:14:29 -184.533899 9.947891 BFGS: 328 11:14:29 -184.605350 9.566903 BFGS: 329 11:14:29 -184.697804 8.800869 BFGS: 330 11:14:29 -184.745636 8.342534 BFGS: 331 11:14:29 -184.806552 7.418763 BFGS: 332 11:14:30 -184.841618 6.809037 BFGS: 333 11:14:30 -184.879766 5.969531 BFGS: 334 11:14:30 -184.901424 5.465722 BFGS: 335 11:14:30 -184.919108 5.134026 BFGS: 336 11:14:30 -184.934467 4.913625 BFGS: 337 11:14:30 -184.946565 5.024147 BFGS: 338 11:14:30 -184.957385 5.137782 BFGS: 339 11:14:30 -184.961395 5.161153 BFGS: 340 11:14:30 -184.965494 5.084639 BFGS: 341 11:14:30 -184.966777 5.047631 BFGS: 342 11:14:30 -184.968389 4.995055 BFGS: 343 11:14:30 -184.970529 4.951875 BFGS: 344 11:14:30 -184.976554 4.915509 BFGS: 345 11:14:30 -184.986384 4.917972 BFGS: 346 11:14:30 -184.997428 4.951275 BFGS: 347 11:14:30 -185.009482 4.994083 BFGS: 348 11:14:30 -185.022289 5.037348 BFGS: 349 11:14:30 -185.035623 5.078384 BFGS: 350 11:14:30 -185.049365 5.116170 BFGS: 351 11:14:31 -185.063431 5.150783 BFGS: 352 11:14:31 -185.077779 5.182496 BFGS: 353 11:14:31 -185.092275 5.218341 BFGS: 354 11:14:31 -185.107091 5.245641 BFGS: 355 11:14:31 -185.122043 5.271165 BFGS: 356 11:14:31 -185.137175 5.294712 BFGS: 357 11:14:31 -185.152455 5.316820 BFGS: 358 11:14:31 -185.167876 5.337600 BFGS: 359 11:14:31 -185.183425 5.357217 BFGS: 360 11:14:31 -185.199094 5.375776 BFGS: 361 11:14:31 -185.214874 5.393305 BFGS: 362 11:14:31 -185.230755 5.409997 BFGS: 363 11:14:31 -185.246732 5.425848 BFGS: 364 11:14:31 -185.262791 5.440993 BFGS: 365 11:14:31 -185.278939 5.455290 BFGS: 366 11:14:32 -185.295162 5.468884 BFGS: 367 11:14:32 -185.311457 5.481779 BFGS: 368 11:14:32 -185.327819 5.494004 BFGS: 369 11:14:32 -185.344243 5.505573 BFGS: 370 11:14:32 -185.360754 5.515885 BFGS: 371 11:14:32 -185.377174 5.527886 BFGS: 372 11:14:32 -185.393761 5.538769 BFGS: 373 11:14:32 -185.410395 5.548301 BFGS: 374 11:14:32 -185.427069 5.556878 BFGS: 375 11:14:33 -185.443778 5.564699 BFGS: 376 11:14:33 -185.460520 5.571515 BFGS: 377 11:14:33 -185.477220 5.578533 BFGS: 378 11:14:33 -185.494000 5.584571 BFGS: 379 11:14:33 -185.510811 5.589912 BFGS: 380 11:14:33 -185.527655 5.590660 BFGS: 381 11:14:33 -185.544228 5.598664 BFGS: 382 11:14:33 -185.560977 5.603620 BFGS: 383 11:14:33 -185.577799 5.607260 BFGS: 384 11:14:33 -185.594663 5.609730 BFGS: 385 11:14:33 -185.611487 5.611131 BFGS: 386 11:14:33 -185.628365 5.612082 BFGS: 387 11:14:33 -185.645251 5.612296 BFGS: 388 11:14:34 -185.662155 5.614046 BFGS: 389 11:14:34 -185.678921 5.612249 BFGS: 390 11:14:34 -185.695766 5.610805 BFGS: 391 11:14:34 -185.712629 5.608521 BFGS: 392 11:14:34 -185.729492 5.605390 BFGS: 393 11:14:34 -185.746344 5.601462 BFGS: 394 11:14:34 -185.763181 5.596767 BFGS: 395 11:14:34 -185.779997 5.591317 BFGS: 396 11:14:34 -185.796779 5.584755 BFGS: 397 11:14:34 -185.813545 5.577905 BFGS: 398 11:14:34 -185.830278 5.570248 BFGS: 399 11:14:34 -185.846976 5.561819 BFGS: 400 11:14:34 -185.863636 5.552608 BFGS: 401 11:14:35 -185.880257 5.542616 BFGS: 402 11:14:35 -185.896834 5.531837 BFGS: 403 11:14:35 -185.913366 5.520270 BFGS: 404 11:14:35 -185.929850 5.507906 BFGS: 405 11:14:35 -185.946278 5.494823 BFGS: 406 11:14:35 -185.962655 5.480871 BFGS: 407 11:14:35 -185.978976 5.466103 BFGS: 408 11:14:35 -185.995238 5.450505 BFGS: 409 11:14:35 -186.011435 5.434022 BFGS: 410 11:14:36 -186.027569 5.416763 BFGS: 411 11:14:36 -186.043636 5.398653 BFGS: 412 11:14:36 -186.059634 5.379697 BFGS: 413 11:14:36 -186.075559 5.359886 BFGS: 414 11:14:36 -186.091381 5.339647 BFGS: 415 11:14:36 -186.107144 5.318373 BFGS: 416 11:14:36 -186.122822 5.295529 BFGS: 417 11:14:36 -186.138429 5.272490 BFGS: 418 11:14:36 -186.153947 5.248337 BFGS: 419 11:14:36 -186.169378 5.223368 BFGS: 420 11:14:36 -186.184717 5.197455 BFGS: 421 11:14:36 -186.199980 5.173235 BFGS: 422 11:14:36 -186.215074 5.148019 BFGS: 423 11:14:36 -186.230094 5.119111 BFGS: 424 11:14:36 -186.245038 5.089962 BFGS: 425 11:14:36 -186.259882 5.059549 BFGS: 426 11:14:36 -186.274629 5.028252 BFGS: 427 11:14:37 -186.289269 4.995964 BFGS: 428 11:14:37 -186.303800 4.962742 BFGS: 429 11:14:37 -186.318217 4.928560 BFGS: 430 11:14:37 -186.332517 4.893428 BFGS: 431 11:14:37 -186.346696 4.857337 BFGS: 432 11:14:37 -186.360753 4.820285 BFGS: 433 11:14:37 -186.374684 4.782268 BFGS: 434 11:14:37 -186.388487 4.743282 BFGS: 435 11:14:37 -186.402158 4.703321 BFGS: 436 11:14:37 -186.415695 4.662380 BFGS: 437 11:14:37 -186.429095 4.620454 BFGS: 438 11:14:37 -186.442355 4.577537 BFGS: 439 11:14:37 -186.455488 4.533622 BFGS: 440 11:14:38 -186.468223 4.488360 BFGS: 441 11:14:38 -186.480965 4.443791 BFGS: 442 11:14:38 -186.493571 4.397713 BFGS: 443 11:14:38 -186.506052 4.350335 BFGS: 444 11:14:38 -186.518392 4.301883 BFGS: 445 11:14:38 -186.530594 4.252854 BFGS: 446 11:14:38 -186.542629 4.201946 BFGS: 447 11:14:38 -186.554505 4.150214 BFGS: 448 11:14:38 -186.566214 4.097204 BFGS: 449 11:14:38 -186.577755 4.043207 BFGS: 450 11:14:38 -186.589124 3.988026 BFGS: 451 11:14:38 -186.600320 3.931797 BFGS: 452 11:14:38 -186.611338 3.874407 BFGS: 453 11:14:38 -186.622177 3.815929 BFGS: 454 11:14:38 -186.632833 3.752582 BFGS: 455 11:14:38 -186.643489 3.699779 BFGS: 456 11:14:39 -186.653828 3.634970 BFGS: 457 11:14:39 -186.663974 3.573699 BFGS: 458 11:14:39 -186.673907 3.509163 BFGS: 459 11:14:39 -186.683628 3.443975 BFGS: 460 11:14:39 -186.693165 3.376883 BFGS: 461 11:14:39 -186.702483 3.309080 BFGS: 462 11:14:39 -186.711601 3.239338 BFGS: 463 11:14:39 -186.720507 3.168893 BFGS: 464 11:14:39 -186.729213 3.096723 BFGS: 465 11:14:39 -186.737715 3.023420 BFGS: 466 11:14:39 -186.745944 2.965220 BFGS: 467 11:14:40 -186.753987 2.990627 BFGS: 468 11:14:40 -186.761806 3.018262 BFGS: 469 11:14:40 -186.769437 3.043965 BFGS: 470 11:14:40 -186.776832 3.072032 BFGS: 471 11:14:40 -186.784036 3.098087 BFGS: 472 11:14:40 -186.790996 3.126720 BFGS: 473 11:14:40 -186.797798 3.152111 BFGS: 474 11:14:40 -186.804266 3.182947 BFGS: 475 11:14:40 -186.810601 3.209682 BFGS: 476 11:14:40 -186.816668 3.240365 BFGS: 477 11:14:40 -186.822574 3.268179 BFGS: 478 11:14:40 -186.828244 3.299473 BFGS: 479 11:14:40 -186.833755 3.329891 BFGS: 480 11:14:40 -186.839049 3.362021 BFGS: 481 11:14:40 -186.844205 3.393814 BFGS: 482 11:14:41 -186.849200 3.427868 BFGS: 483 11:14:41 -186.854130 3.463097 BFGS: 484 11:14:41 -186.858995 3.501264 BFGS: 485 11:14:41 -186.863988 3.542467 BFGS: 486 11:14:41 -186.869332 3.591742 BFGS: 487 11:14:41 -186.875952 3.658252 BFGS: 488 11:14:41 -186.881128 3.683501 BFGS: 489 11:14:41 -186.886294 3.677680 BFGS: 490 11:14:41 -186.890401 3.665423 BFGS: 491 11:14:41 -186.894005 3.646351 BFGS: 492 11:14:41 -186.897289 3.625637 BFGS: 493 11:14:41 -186.900283 3.602247 BFGS: 494 11:14:41 -186.903012 3.577748 BFGS: 495 11:14:41 -186.905484 3.551761 BFGS: 496 11:14:41 -186.907699 3.524398 BFGS: 497 11:14:41 -186.909656 3.496545 BFGS: 498 11:14:42 -186.911362 3.467546 BFGS: 499 11:14:42 -186.912819 3.437772 BFGS: 500 11:14:42 -186.914033 3.407744 BFGS: 501 11:14:42 -186.915009 3.376406 BFGS: 502 11:14:42 -186.915755 3.345097 BFGS: 503 11:14:42 -186.916285 3.312942 BFGS: 504 11:14:42 -186.916578 3.285630 BFGS: 505 11:14:42 -186.916686 3.272255 BFGS: 506 11:14:42 -186.916733 3.262344 BFGS: 507 11:14:42 -186.916754 3.260380 BFGS: 508 11:14:42 -186.916779 3.260339 BFGS: 509 11:14:42 -186.916788 3.263961 BFGS: 510 11:14:42 -186.916794 3.268307 BFGS: 511 11:14:42 -186.916796 3.270699 BFGS: 512 11:14:43 -186.916797 3.272670 BFGS: 513 11:14:43 -186.916797 3.273122 BFGS: 514 11:14:43 -186.916798 3.272935 BFGS: 515 11:14:43 -186.916798 3.272608 BFGS: 516 11:14:43 -186.916798 3.272073 BFGS: 517 11:14:43 -186.916798 3.271944 BFGS: 518 11:14:43 -186.916798 3.271745 BFGS: 519 11:14:43 -186.916798 3.271744 BFGS: 520 11:14:43 -186.916798 3.271794 BFGS: 521 11:14:43 -186.916798 3.271872 BFGS: 522 11:14:44 -186.916799 3.272032 BFGS: 523 11:14:44 -186.916799 3.272283 BFGS: 524 11:14:44 -186.916800 3.272700 BFGS: 525 11:14:44 -186.916803 3.273367 BFGS: 526 11:14:44 -186.916812 3.274443 BFGS: 527 11:14:44 -186.916834 3.276170 BFGS: 528 11:14:44 -186.916891 3.278945 BFGS: 529 11:14:44 -186.917040 3.283388 BFGS: 530 11:14:44 -186.917432 3.290470 BFGS: 531 11:14:44 -186.918458 3.301653 BFGS: 532 11:14:44 -186.920793 3.315936 BFGS: 533 11:14:44 -186.924855 3.332097 BFGS: 534 11:14:45 -186.931679 3.346598 BFGS: 535 11:14:45 -186.942330 3.360378 BFGS: 536 11:14:45 -186.958128 3.373756 BFGS: 537 11:14:45 -186.980987 3.385779 BFGS: 538 11:14:45 -187.014227 3.393072 BFGS: 539 11:14:45 -187.059634 3.405153 BFGS: 540 11:14:45 -187.130940 3.522920 BFGS: 541 11:14:45 -187.225889 3.725571 BFGS: 542 11:14:45 -187.296352 3.841727 BFGS: 543 11:14:45 -187.355195 3.916638 BFGS: 544 11:14:45 -187.407852 3.968580 BFGS: 545 11:14:45 -187.456304 4.001026 BFGS: 546 11:14:46 -187.503385 4.025601 BFGS: 547 11:14:46 -187.547685 4.040679 BFGS: 548 11:14:46 -187.590011 4.050704 BFGS: 549 11:14:46 -187.630523 4.055158 BFGS: 550 11:14:46 -187.669952 4.056484 BFGS: 551 11:14:46 -187.708245 4.054123 BFGS: 552 11:14:46 -187.745853 4.049372 BFGS: 553 11:14:46 -187.782855 4.043085 BFGS: 554 11:14:46 -187.818982 4.033936 BFGS: 555 11:14:46 -187.854850 4.023844 BFGS: 556 11:14:46 -187.890001 4.011246 BFGS: 557 11:14:46 -187.924994 3.998136 BFGS: 558 11:14:46 -187.959326 3.982807 BFGS: 559 11:14:46 -187.993508 3.967256 BFGS: 560 11:14:46 -188.027190 3.949770 BFGS: 561 11:14:46 -188.060781 3.932053 BFGS: 562 11:14:47 -188.093891 3.912814 BFGS: 563 11:14:47 -188.126785 3.893321 BFGS: 564 11:14:47 -188.159317 3.872490 BFGS: 565 11:14:47 -188.191697 3.851194 BFGS: 566 11:14:47 -188.223670 3.828761 BFGS: 567 11:14:47 -188.255554 3.806085 BFGS: 568 11:14:47 -188.286970 3.782092 BFGS: 569 11:14:47 -188.318413 3.758356 BFGS: 570 11:14:47 -188.349221 3.733020 BFGS: 571 11:14:47 -188.380269 3.708265 BFGS: 572 11:14:47 -188.410461 3.681482 BFGS: 573 11:14:47 -188.441159 3.655890 BFGS: 574 11:14:47 -188.470711 3.627740 BFGS: 575 11:14:47 -188.501049 3.601333 BFGS: 576 11:14:47 -188.530030 3.572073 BFGS: 577 11:14:47 -188.559876 3.543133 BFGS: 578 11:14:48 -188.588391 3.514103 BFGS: 579 11:14:48 -188.617577 3.485571 BFGS: 580 11:14:48 -188.645766 3.455080 BFGS: 581 11:14:48 -188.674334 3.425218 BFGS: 582 11:14:48 -188.702232 3.394785 BFGS: 583 11:14:48 -188.730123 3.363571 BFGS: 584 11:14:48 -188.757564 3.331844 BFGS: 585 11:14:48 -188.784888 3.299793 BFGS: 586 11:14:48 -188.811721 3.267528 BFGS: 587 11:14:48 -188.838572 3.234594 BFGS: 588 11:14:48 -188.864928 3.201161 BFGS: 589 11:14:48 -188.891214 3.167453 BFGS: 590 11:14:48 -188.917040 3.133172 BFGS: 591 11:14:48 -188.942773 3.098633 BFGS: 592 11:14:48 -188.968049 3.063541 BFGS: 593 11:14:49 -188.993226 3.028173 BFGS: 594 11:14:49 -189.017934 2.992276 BFGS: 595 11:14:49 -189.042553 2.956085 BFGS: 596 11:14:49 -189.066674 2.919382 BFGS: 597 11:14:49 -189.090731 2.882370 BFGS: 598 11:14:49 -189.114245 2.844862 BFGS: 599 11:14:49 -189.137741 2.807025 BFGS: 600 11:14:49 -189.160622 2.768712 BFGS: 601 11:14:49 -189.183564 2.730040 BFGS: 602 11:14:49 -189.205787 2.691906 BFGS: 603 11:14:49 -189.227704 2.657119 BFGS: 604 11:14:49 -189.249347 2.616271 BFGS: 605 11:14:49 -189.271182 2.576491 BFGS: 606 11:14:49 -189.292026 2.535997 BFGS: 607 11:14:49 -189.313406 2.494811 BFGS: 608 11:14:49 -189.333487 2.453796 BFGS: 609 11:14:50 -189.354317 2.411315 BFGS: 610 11:14:50 -189.373692 2.369568 BFGS: 611 11:14:50 -189.393844 2.325054 BFGS: 612 11:14:50 -189.412593 2.283234 BFGS: 613 11:14:50 -189.431899 2.239242 BFGS: 614 11:14:50 -189.450085 2.195796 BFGS: 615 11:14:50 -189.468602 2.150869 BFGS: 616 11:14:50 -189.486174 2.106360 BFGS: 617 11:14:50 -189.503903 2.060551 BFGS: 618 11:14:50 -189.520817 2.015049 BFGS: 619 11:14:50 -189.537764 1.968350 BFGS: 620 11:14:50 -189.553981 1.921881 BFGS: 621 11:14:50 -189.570146 1.874274 BFGS: 622 11:14:50 -189.585632 1.826838 BFGS: 623 11:14:50 -189.601021 1.778246 BFGS: 624 11:14:50 -189.615724 1.730007 BFGS: 625 11:14:51 -189.630319 1.680495 BFGS: 626 11:14:51 -189.644238 1.631278 BFGS: 627 11:14:51 -189.658031 1.580291 BFGS: 628 11:14:51 -189.671215 1.530283 BFGS: 629 11:14:51 -189.684082 1.479369 BFGS: 630 11:14:51 -189.696431 1.428178 BFGS: 631 11:14:51 -189.708468 1.376064 BFGS: 632 11:14:51 -189.719956 1.323875 BFGS: 633 11:14:51 -189.731144 1.270640 BFGS: 634 11:14:51 -189.741739 1.217541 BFGS: 635 11:14:51 -189.752064 1.163153 BFGS: 636 11:14:51 -189.761730 1.109243 BFGS: 637 11:14:51 -189.771185 1.053738 BFGS: 638 11:14:51 -189.779878 0.999158 BFGS: 639 11:14:51 -189.788464 0.943522 BFGS: 640 11:14:51 -189.796170 0.887711 BFGS: 641 11:14:51 -189.803873 0.828735 BFGS: 642 11:14:52 -189.810540 0.773283 BFGS: 643 11:14:52 -189.817281 0.712971 BFGS: 644 11:14:52 -189.822974 0.656876 BFGS: 645 11:14:52 -189.828640 0.597349 BFGS: 646 11:14:52 -189.833415 0.539052 BFGS: 647 11:14:52 -189.837960 0.477627 BFGS: 648 11:14:52 -189.841765 0.418791 BFGS: 649 11:14:52 -189.845206 0.357147 BFGS: 650 11:14:52 -189.848047 0.298622 BFGS: 651 11:14:52 -189.850549 0.235209 BFGS: 652 11:14:52 -189.852273 0.178763 BFGS: 653 11:14:52 -189.853611 0.135417 BFGS: 654 11:14:52 -189.854385 0.117827 BFGS: 655 11:14:52 -189.854711 0.091230 BFGS: 656 11:14:53 -189.854762 0.082058 BFGS: 657 11:14:53 -189.854897 0.045825 BFGS: 658 11:14:53 -189.854988 0.016961 BFGS: 659 11:14:53 -189.855016 0.005681 BFGS: 660 11:14:53 -189.855019 0.001394 BFGS: 661 11:14:53 -189.855019 0.001501 BFGS: 662 11:14:53 -189.855019 0.001252 BFGS: 663 11:14:53 -189.855019 0.000284 BFGS: 664 11:14:53 -189.855019 0.000083 BFGS: 665 11:14:53 -189.855019 0.000023 BFGS: 666 11:14:53 -189.855019 0.000009 BFGS: 667 11:14:53 -189.855019 0.000001 BFGS: 668 11:14:53 -189.855019 0.000001 BFGS: 669 11:14:53 -189.855019 0.000000 BFGS: 670 11:14:54 -189.855019 0.000000 BFGS: 671 11:14:54 -189.855019 0.000000 BFGS: 672 11:14:54 -189.855019 0.000000 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