element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 12:51:06 503.668006 25.240946 BFGS: 1 12:51:06 499.851783 25.024212 BFGS: 2 12:51:06 496.073922 24.809178 BFGS: 3 12:51:07 492.333381 24.595725 BFGS: 4 12:51:07 488.629338 24.383820 BFGS: 5 12:51:07 484.961024 24.173964 BFGS: 6 12:51:07 481.326221 23.968428 BFGS: 7 12:51:07 477.721474 23.764165 BFGS: 8 12:51:08 474.146532 23.561165 BFGS: 9 12:51:08 470.601162 23.359417 BFGS: 10 12:51:08 467.085139 23.158910 BFGS: 11 12:51:08 463.598249 22.959634 BFGS: 12 12:51:08 460.142422 22.761701 BFGS: 13 12:51:09 456.720236 22.565262 BFGS: 14 12:51:09 453.331257 22.370296 BFGS: 15 12:51:09 449.975070 22.176781 BFGS: 16 12:51:09 446.651278 21.984698 BFGS: 17 12:51:09 443.359487 21.795086 BFGS: 18 12:51:09 440.098338 21.612173 BFGS: 19 12:51:10 436.864227 21.430423 BFGS: 20 12:51:10 433.656847 21.249816 BFGS: 21 12:51:10 430.475897 21.070396 BFGS: 22 12:51:10 427.321491 20.892252 BFGS: 23 12:51:10 424.194495 20.715313 BFGS: 24 12:51:10 421.094636 20.539561 BFGS: 25 12:51:11 418.021654 20.364979 BFGS: 26 12:51:11 414.975148 20.193434 BFGS: 27 12:51:11 411.956672 20.024377 BFGS: 28 12:51:11 408.967142 19.856608 BFGS: 29 12:51:11 406.006265 19.690109 BFGS: 30 12:51:11 403.073750 19.524865 BFGS: 31 12:51:12 400.169312 19.360862 BFGS: 32 12:51:12 397.292667 19.198405 BFGS: 33 12:51:12 394.443236 19.038447 BFGS: 34 12:51:12 391.619944 18.879629 BFGS: 35 12:51:12 388.822553 18.722005 BFGS: 36 12:51:13 386.050716 18.566890 BFGS: 37 12:51:13 383.303368 18.412798 BFGS: 38 12:51:13 380.580346 18.259722 BFGS: 39 12:51:13 377.881490 18.107652 BFGS: 40 12:51:14 375.206636 17.956582 BFGS: 41 12:51:14 372.555621 17.806501 BFGS: 42 12:51:14 369.928278 17.657403 BFGS: 43 12:51:14 367.324445 17.509278 BFGS: 44 12:51:15 364.743957 17.362119 BFGS: 45 12:51:15 362.186648 17.215918 BFGS: 46 12:51:15 359.652354 17.070665 BFGS: 47 12:51:15 357.140912 16.926354 BFGS: 48 12:51:15 354.652152 16.783386 BFGS: 49 12:51:15 352.185679 16.642889 BFGS: 50 12:51:16 349.741002 16.503288 BFGS: 51 12:51:16 347.317985 16.364576 BFGS: 52 12:51:16 344.916492 16.227933 BFGS: 53 12:51:16 342.536371 16.094853 BFGS: 54 12:51:16 340.176778 15.968766 BFGS: 55 12:51:17 337.837132 15.843433 BFGS: 56 12:51:17 335.517275 15.718849 BFGS: 57 12:51:17 333.216488 15.594967 BFGS: 58 12:51:17 330.934004 15.471723 BFGS: 59 12:51:17 328.669678 15.349114 BFGS: 60 12:51:17 326.423367 15.227137 BFGS: 61 12:51:18 324.194932 15.105790 BFGS: 62 12:51:18 321.984240 14.985068 BFGS: 63 12:51:18 319.791131 14.865819 BFGS: 64 12:51:18 317.615392 14.748069 BFGS: 65 12:51:18 315.456951 14.630932 BFGS: 66 12:51:19 313.315667 14.514403 BFGS: 67 12:51:19 311.191407 14.398481 BFGS: 68 12:51:19 309.084040 14.283160 BFGS: 69 12:51:19 306.993441 14.168969 BFGS: 70 12:51:19 304.919487 14.055933 BFGS: 71 12:51:19 302.862007 13.943748 BFGS: 72 12:51:20 300.821751 13.836059 BFGS: 73 12:51:20 298.799380 13.729049 BFGS: 74 12:51:20 296.794740 13.622709 BFGS: 75 12:51:20 294.807677 13.517032 BFGS: 76 12:51:20 292.838043 13.412011 BFGS: 77 12:51:21 290.885692 13.307639 BFGS: 78 12:51:21 288.950465 13.204022 BFGS: 79 12:51:21 287.031811 13.101212 BFGS: 80 12:51:21 285.129161 12.998998 BFGS: 81 12:51:21 283.242389 12.897374 BFGS: 82 12:51:22 281.371374 12.796335 BFGS: 83 12:51:22 279.515998 12.695874 BFGS: 84 12:51:22 277.676144 12.595987 BFGS: 85 12:51:22 275.851697 12.496667 BFGS: 86 12:51:22 274.042545 12.397910 BFGS: 87 12:51:22 272.248577 12.299709 BFGS: 88 12:51:23 270.469686 12.202060 BFGS: 89 12:51:23 268.705763 12.104957 BFGS: 90 12:51:23 266.956654 12.008468 BFGS: 91 12:51:23 265.221600 11.912542 BFGS: 92 12:51:23 263.500208 11.817124 BFGS: 93 12:51:24 261.792393 11.722209 BFGS: 94 12:51:24 260.097979 11.627832 BFGS: 95 12:51:24 258.416156 11.533934 BFGS: 96 12:51:24 256.746755 11.440502 BFGS: 97 12:51:24 255.089696 11.347531 BFGS: 98 12:51:24 253.444731 11.258995 BFGS: 99 12:51:25 251.812257 11.171433 BFGS: 100 12:51:25 250.191774 11.084631 BFGS: 101 12:51:25 248.583031 10.998331 BFGS: 102 12:51:25 246.985994 10.912526 BFGS: 103 12:51:25 245.400610 10.828384 BFGS: 104 12:51:26 243.826782 10.746919 BFGS: 105 12:51:26 242.264710 10.665936 BFGS: 106 12:51:26 240.714302 10.586814 BFGS: 107 12:51:26 239.175585 10.509277 BFGS: 108 12:51:26 237.648672 10.432273 BFGS: 109 12:51:27 236.133494 10.355797 BFGS: 110 12:51:27 234.629977 10.279846 BFGS: 111 12:51:27 233.138049 10.204415 BFGS: 112 12:51:27 231.657636 10.129499 BFGS: 113 12:51:28 230.188664 10.055094 BFGS: 114 12:51:28 228.731057 9.981193 BFGS: 115 12:51:28 227.284740 9.907794 BFGS: 116 12:51:28 225.849639 9.834889 BFGS: 117 12:51:28 224.425676 9.762474 BFGS: 118 12:51:29 223.012776 9.690544 BFGS: 119 12:51:29 221.610864 9.619092 BFGS: 120 12:51:29 220.219863 9.548114 BFGS: 121 12:51:29 218.839651 9.477603 BFGS: 122 12:51:29 217.469697 9.407520 BFGS: 123 12:51:29 216.109928 9.337859 BFGS: 124 12:51:30 214.760293 9.268615 BFGS: 125 12:51:30 213.420739 9.199783 BFGS: 126 12:51:30 212.091216 9.131359 BFGS: 127 12:51:30 210.771667 9.063587 BFGS: 128 12:51:30 209.461860 8.997001 BFGS: 129 12:51:30 208.161526 8.931013 BFGS: 130 12:51:31 206.870102 8.865471 BFGS: 131 12:51:31 205.587458 8.800323 BFGS: 132 12:51:31 204.313567 8.735562 BFGS: 133 12:51:31 203.048325 8.672949 BFGS: 134 12:51:31 201.791500 8.611280 BFGS: 135 12:51:31 200.543011 8.550036 BFGS: 136 12:51:32 199.302852 8.489207 BFGS: 137 12:51:32 198.070828 8.430027 BFGS: 138 12:51:32 196.845464 8.371982 BFGS: 139 12:51:32 195.625872 8.314722 BFGS: 140 12:51:33 194.411655 8.259143 BFGS: 141 12:51:33 193.203118 8.203840 BFGS: 142 12:51:33 192.000244 8.148805 BFGS: 143 12:51:33 190.803015 8.094027 BFGS: 144 12:51:33 189.611399 8.041298 BFGS: 145 12:51:33 188.425585 7.993043 BFGS: 146 12:51:34 187.246406 7.946263 BFGS: 147 12:51:34 186.074073 7.899678 BFGS: 148 12:51:34 184.908533 7.853281 BFGS: 149 12:51:34 183.749735 7.807064 BFGS: 150 12:51:34 182.597618 7.761046 BFGS: 151 12:51:35 181.451975 7.715209 BFGS: 152 12:51:35 180.312693 7.669532 BFGS: 153 12:51:35 179.179740 7.624005 BFGS: 154 12:51:35 178.053082 7.578623 BFGS: 155 12:51:36 176.932672 7.533442 BFGS: 156 12:51:36 175.818323 7.488442 BFGS: 157 12:51:36 174.709929 7.443563 BFGS: 158 12:51:36 173.607462 7.398798 BFGS: 159 12:51:36 172.510893 7.354265 BFGS: 160 12:51:37 171.420205 7.310441 BFGS: 161 12:51:37 170.335487 7.266700 BFGS: 162 12:51:37 169.256705 7.223037 BFGS: 163 12:51:37 168.183826 7.179448 BFGS: 164 12:51:37 167.116769 7.137698 BFGS: 165 12:51:38 166.055510 7.097514 BFGS: 166 12:51:38 165.000195 7.057414 BFGS: 167 12:51:38 163.950794 7.017389 BFGS: 168 12:51:38 162.907281 6.977434 BFGS: 169 12:51:38 161.869630 6.937542 BFGS: 170 12:51:39 160.837820 6.897706 BFGS: 171 12:51:39 159.811829 6.857922 BFGS: 172 12:51:39 158.791638 6.818186 BFGS: 173 12:51:39 157.777158 6.778503 BFGS: 174 12:51:39 156.768191 6.738848 BFGS: 175 12:51:39 155.764727 6.699216 BFGS: 176 12:51:40 154.766756 6.659604 BFGS: 177 12:51:40 153.774271 6.620007 BFGS: 178 12:51:40 152.787265 6.580422 BFGS: 179 12:51:40 151.805733 6.540846 BFGS: 180 12:51:40 150.829672 6.501277 BFGS: 181 12:51:41 149.859080 6.461711 BFGS: 182 12:51:41 148.893955 6.422146 BFGS: 183 12:51:41 147.934297 6.382582 BFGS: 184 12:51:41 146.980109 6.343016 BFGS: 185 12:51:41 146.031394 6.303446 BFGS: 186 12:51:41 145.088155 6.263874 BFGS: 187 12:51:42 144.150399 6.224297 BFGS: 188 12:51:42 143.218133 6.184716 BFGS: 189 12:51:42 142.291365 6.145131 BFGS: 190 12:51:42 141.370104 6.105542 BFGS: 191 12:51:42 140.454363 6.065951 BFGS: 192 12:51:43 139.544153 6.026359 BFGS: 193 12:51:43 138.639487 5.986767 BFGS: 194 12:51:43 137.740381 5.947177 BFGS: 195 12:51:43 136.846852 5.907592 BFGS: 196 12:51:43 135.958915 5.868014 BFGS: 197 12:51:44 135.076589 5.828445 BFGS: 198 12:51:44 134.199895 5.788889 BFGS: 199 12:51:44 133.328851 5.749350 BFGS: 200 12:51:44 132.463480 5.709831 BFGS: 201 12:51:44 131.603804 5.670335 BFGS: 202 12:51:44 130.749846 5.630868 BFGS: 203 12:51:45 129.901629 5.591434 BFGS: 204 12:51:45 129.059178 5.552038 BFGS: 205 12:51:45 128.222516 5.512684 BFGS: 206 12:51:45 127.391670 5.473378 BFGS: 207 12:51:45 126.566663 5.434125 BFGS: 208 12:51:45 125.747521 5.394930 BFGS: 209 12:51:46 124.934269 5.355800 BFGS: 210 12:51:46 124.126932 5.316740 BFGS: 211 12:51:46 123.325534 5.277757 BFGS: 212 12:51:46 122.530080 5.238949 BFGS: 213 12:51:46 121.740416 5.200320 BFGS: 214 12:51:47 120.956476 5.161787 BFGS: 215 12:51:47 120.178271 5.123353 BFGS: 216 12:51:47 119.405811 5.085023 BFGS: 217 12:51:47 118.639107 5.046802 BFGS: 218 12:51:47 117.878169 5.008695 BFGS: 219 12:51:48 117.123005 4.970708 BFGS: 220 12:51:48 116.373625 4.932846 BFGS: 221 12:51:48 115.630034 4.895113 BFGS: 222 12:51:48 114.892240 4.857516 BFGS: 223 12:51:48 114.160246 4.820059 BFGS: 224 12:51:48 113.433975 4.783789 BFGS: 225 12:51:49 112.713136 4.748912 BFGS: 226 12:51:49 111.997279 4.719490 BFGS: 227 12:51:49 111.286339 4.690156 BFGS: 228 12:51:49 110.580055 4.661655 BFGS: 229 12:51:49 109.878235 4.633391 BFGS: 230 12:51:50 109.180951 4.605214 BFGS: 231 12:51:50 108.488224 4.577125 BFGS: 232 12:51:50 107.800077 4.549123 BFGS: 233 12:51:50 107.116531 4.521208 BFGS: 234 12:51:50 106.437606 4.493381 BFGS: 235 12:51:50 105.763320 4.465643 BFGS: 236 12:51:51 105.093690 4.437993 BFGS: 237 12:51:51 104.428732 4.410432 BFGS: 238 12:51:51 103.768460 4.382961 BFGS: 239 12:51:51 103.112886 4.355581 BFGS: 240 12:51:51 102.461963 4.329308 BFGS: 241 12:51:52 101.815129 4.304500 BFGS: 242 12:51:52 101.172174 4.279756 BFGS: 243 12:51:52 100.533123 4.255077 BFGS: 244 12:51:52 99.898000 4.230462 BFGS: 245 12:51:52 99.266827 4.205910 BFGS: 246 12:51:52 98.639627 4.181422 BFGS: 247 12:51:53 98.016420 4.156998 BFGS: 248 12:51:53 97.397225 4.132639 BFGS: 249 12:51:53 96.782060 4.108344 BFGS: 250 12:51:53 96.170943 4.084114 BFGS: 251 12:51:53 95.563888 4.059950 BFGS: 252 12:51:54 94.960908 4.035853 BFGS: 253 12:51:54 94.362016 4.011823 BFGS: 254 12:51:54 93.767221 3.987862 BFGS: 255 12:51:54 93.176531 3.963969 BFGS: 256 12:51:54 92.589954 3.940147 BFGS: 257 12:51:55 92.007492 3.916396 BFGS: 258 12:51:55 91.429149 3.892717 BFGS: 259 12:51:55 90.854926 3.869112 BFGS: 260 12:51:55 90.284821 3.845582 BFGS: 261 12:51:55 89.718832 3.822128 BFGS: 262 12:51:55 89.156952 3.798751 BFGS: 263 12:51:56 88.599174 3.775453 BFGS: 264 12:51:56 88.045491 3.752236 BFGS: 265 12:51:56 87.495891 3.729099 BFGS: 266 12:51:56 86.950182 3.707656 BFGS: 267 12:51:56 86.407854 3.686581 BFGS: 268 12:51:56 85.868867 3.665552 BFGS: 269 12:51:56 85.333224 3.644568 BFGS: 270 12:51:57 84.800928 3.623632 BFGS: 271 12:51:57 84.271979 3.602744 BFGS: 272 12:51:57 83.746377 3.581906 BFGS: 273 12:51:57 83.224123 3.561119 BFGS: 274 12:51:57 82.705214 3.540383 BFGS: 275 12:51:57 82.189647 3.519699 BFGS: 276 12:51:57 81.677420 3.499070 BFGS: 277 12:51:57 81.168527 3.478496 BFGS: 278 12:51:58 80.662963 3.457978 BFGS: 279 12:51:58 80.160720 3.437518 BFGS: 280 12:51:58 79.661793 3.417116 BFGS: 281 12:51:58 79.166171 3.396774 BFGS: 282 12:51:58 78.673845 3.376493 BFGS: 283 12:51:58 78.184805 3.356274 BFGS: 284 12:51:58 77.699039 3.336118 BFGS: 285 12:51:58 77.216534 3.316026 BFGS: 286 12:51:59 76.737278 3.296000 BFGS: 287 12:51:59 76.261257 3.276040 BFGS: 288 12:51:59 75.788454 3.256148 BFGS: 289 12:51:59 75.318855 3.236325 BFGS: 290 12:51:59 74.852444 3.216571 BFGS: 291 12:51:59 74.389161 3.197973 BFGS: 292 12:52:00 73.928698 3.180417 BFGS: 293 12:52:00 73.470945 3.162903 BFGS: 294 12:52:00 73.015889 3.145431 BFGS: 295 12:52:00 72.563520 3.128002 BFGS: 296 12:52:00 72.113819 3.110775 BFGS: 297 12:52:00 71.666590 3.094161 BFGS: 298 12:52:00 71.221827 3.077595 BFGS: 299 12:52:01 70.779525 3.061076 BFGS: 300 12:52:01 70.339677 3.044606 BFGS: 301 12:52:01 69.902277 3.028183 BFGS: 302 12:52:01 69.467321 3.011809 BFGS: 303 12:52:01 69.034800 2.995483 BFGS: 304 12:52:01 68.604710 2.979206 BFGS: 305 12:52:02 68.177043 2.962978 BFGS: 306 12:52:02 67.751793 2.946798 BFGS: 307 12:52:02 67.328954 2.930667 BFGS: 308 12:52:02 66.908518 2.914586 BFGS: 309 12:52:02 66.490479 2.898554 BFGS: 310 12:52:02 66.074830 2.882572 BFGS: 311 12:52:03 65.661564 2.866639 BFGS: 312 12:52:03 65.250397 2.853176 BFGS: 313 12:52:03 64.841059 2.840000 BFGS: 314 12:52:03 64.433526 2.826863 BFGS: 315 12:52:03 64.027794 2.813766 BFGS: 316 12:52:03 63.623857 2.800708 BFGS: 317 12:52:03 63.221712 2.787688 BFGS: 318 12:52:04 62.821354 2.774708 BFGS: 319 12:52:04 62.422780 2.761766 BFGS: 320 12:52:04 62.025984 2.748861 BFGS: 321 12:52:04 61.630964 2.735995 BFGS: 322 12:52:04 61.237715 2.723166 BFGS: 323 12:52:04 60.846234 2.710375 BFGS: 324 12:52:04 60.456516 2.697621 BFGS: 325 12:52:05 60.068559 2.684904 BFGS: 326 12:52:05 59.682359 2.672223 BFGS: 327 12:52:05 59.297912 2.659580 BFGS: 328 12:52:05 58.915215 2.646972 BFGS: 329 12:52:05 58.534265 2.634401 BFGS: 330 12:52:05 58.155059 2.621865 BFGS: 331 12:52:05 57.777594 2.609365 BFGS: 332 12:52:06 57.401866 2.596901 BFGS: 333 12:52:06 57.027873 2.584472 BFGS: 334 12:52:06 56.655611 2.572078 BFGS: 335 12:52:06 56.285079 2.559719 BFGS: 336 12:52:06 55.916274 2.547395 BFGS: 337 12:52:06 55.549192 2.535106 BFGS: 338 12:52:07 55.183831 2.522851 BFGS: 339 12:52:07 54.820190 2.510630 BFGS: 340 12:52:07 54.458264 2.498443 BFGS: 341 12:52:07 54.098052 2.486290 BFGS: 342 12:52:07 53.739553 2.474171 BFGS: 343 12:52:07 53.382762 2.462086 BFGS: 344 12:52:07 53.027679 2.450034 BFGS: 345 12:52:08 52.674300 2.438016 BFGS: 346 12:52:08 52.322625 2.426030 BFGS: 347 12:52:08 51.972650 2.414078 BFGS: 348 12:52:08 51.624375 2.402159 BFGS: 349 12:52:08 51.277796 2.390273 BFGS: 350 12:52:08 50.932912 2.378419 BFGS: 351 12:52:09 50.589722 2.366598 BFGS: 352 12:52:09 50.248223 2.354809 BFGS: 353 12:52:09 49.908413 2.343052 BFGS: 354 12:52:09 49.570292 2.331328 BFGS: 355 12:52:09 49.233856 2.319636 BFGS: 356 12:52:09 48.899105 2.307976 BFGS: 357 12:52:10 48.566036 2.296347 BFGS: 358 12:52:10 48.234648 2.284751 BFGS: 359 12:52:10 47.904940 2.273186 BFGS: 360 12:52:10 47.576910 2.261653 BFGS: 361 12:52:10 47.250556 2.250151 BFGS: 362 12:52:10 46.925876 2.238681 BFGS: 363 12:52:10 46.602870 2.227242 BFGS: 364 12:52:11 46.281534 2.215835 BFGS: 365 12:52:11 45.961869 2.204459 BFGS: 366 12:52:11 45.643872 2.193113 BFGS: 367 12:52:11 45.327542 2.181799 BFGS: 368 12:52:11 45.012877 2.170516 BFGS: 369 12:52:11 44.699875 2.159264 BFGS: 370 12:52:11 44.388536 2.148043 BFGS: 371 12:52:12 44.078856 2.136853 BFGS: 372 12:52:12 43.770835 2.125694 BFGS: 373 12:52:12 43.464472 2.114565 BFGS: 374 12:52:12 43.159763 2.103467 BFGS: 375 12:52:12 42.856708 2.092400 BFGS: 376 12:52:12 42.555304 2.081364 BFGS: 377 12:52:12 42.255550 2.070358 BFGS: 378 12:52:13 41.957444 2.059383 BFGS: 379 12:52:13 41.660984 2.048439 BFGS: 380 12:52:13 41.366168 2.037525 BFGS: 381 12:52:13 41.072994 2.026642 BFGS: 382 12:52:13 40.781460 2.015790 BFGS: 383 12:52:13 40.491563 2.004968 BFGS: 384 12:52:13 40.203302 1.994178 BFGS: 385 12:52:13 39.916674 1.983417 BFGS: 386 12:52:14 39.631676 1.972688 BFGS: 387 12:52:14 39.348306 1.961989 BFGS: 388 12:52:14 39.066561 1.951321 BFGS: 389 12:52:14 38.786439 1.940684 BFGS: 390 12:52:14 38.507937 1.930078 BFGS: 391 12:52:14 38.231052 1.919503 BFGS: 392 12:52:14 37.955780 1.908959 BFGS: 393 12:52:14 37.682119 1.898446 BFGS: 394 12:52:15 37.410066 1.887963 BFGS: 395 12:52:15 37.139617 1.877512 BFGS: 396 12:52:15 36.870768 1.867093 BFGS: 397 12:52:15 36.603516 1.856704 BFGS: 398 12:52:15 36.337857 1.846347 BFGS: 399 12:52:15 36.073787 1.836022 BFGS: 400 12:52:15 35.811302 1.825728 BFGS: 401 12:52:15 35.550397 1.815465 BFGS: 402 12:52:16 35.291069 1.805235 BFGS: 403 12:52:16 35.033313 1.795036 BFGS: 404 12:52:16 34.777124 1.784869 BFGS: 405 12:52:16 34.522497 1.774735 BFGS: 406 12:52:16 34.269428 1.764632 BFGS: 407 12:52:16 34.017911 1.754562 BFGS: 408 12:52:16 33.767940 1.744525 BFGS: 409 12:52:16 33.519511 1.734520 BFGS: 410 12:52:17 33.272617 1.724547 BFGS: 411 12:52:17 33.027253 1.714608 BFGS: 412 12:52:17 32.783413 1.704701 BFGS: 413 12:52:17 32.541091 1.694827 BFGS: 414 12:52:17 32.300279 1.684987 BFGS: 415 12:52:17 32.060973 1.675180 BFGS: 416 12:52:17 31.823164 1.665407 BFGS: 417 12:52:17 31.586847 1.655667 BFGS: 418 12:52:18 31.352014 1.645962 BFGS: 419 12:52:18 31.118657 1.636290 BFGS: 420 12:52:18 30.886771 1.626652 BFGS: 421 12:52:18 30.656346 1.617049 BFGS: 422 12:52:18 30.427376 1.607480 BFGS: 423 12:52:18 30.199852 1.597946 BFGS: 424 12:52:18 29.973767 1.588446 BFGS: 425 12:52:18 29.749112 1.578981 BFGS: 426 12:52:18 29.525879 1.569552 BFGS: 427 12:52:19 29.304060 1.560158 BFGS: 428 12:52:19 29.083646 1.550799 BFGS: 429 12:52:19 28.864628 1.541475 BFGS: 430 12:52:19 28.646997 1.532187 BFGS: 431 12:52:19 28.430745 1.522935 BFGS: 432 12:52:19 28.215862 1.513719 BFGS: 433 12:52:19 28.002339 1.504540 BFGS: 434 12:52:19 27.790167 1.495396 BFGS: 435 12:52:19 27.579335 1.486289 BFGS: 436 12:52:19 27.369836 1.477218 BFGS: 437 12:52:20 27.161658 1.468184 BFGS: 438 12:52:20 26.954792 1.459187 BFGS: 439 12:52:20 26.749228 1.450227 BFGS: 440 12:52:20 26.544957 1.441304 BFGS: 441 12:52:20 26.341967 1.432418 BFGS: 442 12:52:20 26.140250 1.423569 BFGS: 443 12:52:20 25.939795 1.414758 BFGS: 444 12:52:20 25.740591 1.405984 BFGS: 445 12:52:20 25.542629 1.397248 BFGS: 446 12:52:21 25.345898 1.388549 BFGS: 447 12:52:21 25.150387 1.379888 BFGS: 448 12:52:21 24.956087 1.371265 BFGS: 449 12:52:21 24.762987 1.362680 BFGS: 450 12:52:21 24.571076 1.354133 BFGS: 451 12:52:21 24.380344 1.345624 BFGS: 452 12:52:21 24.190781 1.337154 BFGS: 453 12:52:21 24.002376 1.328721 BFGS: 454 12:52:21 23.815119 1.320327 BFGS: 455 12:52:22 23.628999 1.311971 BFGS: 456 12:52:22 23.444006 1.303653 BFGS: 457 12:52:22 23.260129 1.295373 BFGS: 458 12:52:22 23.077359 1.287132 BFGS: 459 12:52:22 22.895684 1.278929 BFGS: 460 12:52:22 22.715095 1.270765 BFGS: 461 12:52:22 22.535582 1.262639 BFGS: 462 12:52:22 22.357134 1.254551 BFGS: 463 12:52:22 22.179718 1.247000 BFGS: 464 12:52:23 22.003216 1.240054 BFGS: 465 12:52:23 21.827650 1.233133 BFGS: 466 12:52:23 21.653015 1.226235 BFGS: 467 12:52:23 21.479309 1.219361 BFGS: 468 12:52:23 21.306528 1.212510 BFGS: 469 12:52:23 21.134668 1.205684 BFGS: 470 12:52:23 20.963725 1.198881 BFGS: 471 12:52:23 20.793697 1.192101 BFGS: 472 12:52:23 20.624580 1.185344 BFGS: 473 12:52:24 20.456370 1.178611 BFGS: 474 12:52:24 20.289065 1.171900 BFGS: 475 12:52:24 20.122659 1.165213 BFGS: 476 12:52:24 19.957152 1.158548 BFGS: 477 12:52:24 19.792538 1.151905 BFGS: 478 12:52:24 19.628816 1.145285 BFGS: 479 12:52:24 19.465981 1.138688 BFGS: 480 12:52:24 19.304030 1.132112 BFGS: 481 12:52:24 19.142961 1.125559 BFGS: 482 12:52:24 18.982770 1.119028 BFGS: 483 12:52:25 18.823453 1.112518 BFGS: 484 12:52:25 18.665009 1.106031 BFGS: 485 12:52:25 18.507433 1.099565 BFGS: 486 12:52:25 18.350723 1.093120 BFGS: 487 12:52:25 18.194875 1.086698 BFGS: 488 12:52:25 18.039887 1.080296 BFGS: 489 12:52:25 17.885755 1.073916 BFGS: 490 12:52:25 17.732476 1.067557 BFGS: 491 12:52:25 17.580048 1.061219 BFGS: 492 12:52:25 17.428467 1.054902 BFGS: 493 12:52:26 17.277731 1.048606 BFGS: 494 12:52:26 17.127835 1.042331 BFGS: 495 12:52:26 16.978779 1.036077 BFGS: 496 12:52:26 16.830558 1.029843 BFGS: 497 12:52:26 16.683169 1.023630 BFGS: 498 12:52:26 16.536610 1.017437 BFGS: 499 12:52:26 16.390878 1.011264 BFGS: 500 12:52:26 16.245970 1.005112 BFGS: 501 12:52:26 16.101883 0.998980 BFGS: 502 12:52:27 15.958613 0.992869 BFGS: 503 12:52:27 15.816159 0.986777 BFGS: 504 12:52:27 15.674518 0.980705 BFGS: 505 12:52:27 15.533686 0.974653 BFGS: 506 12:52:27 15.393661 0.968621 BFGS: 507 12:52:27 15.254440 0.962609 BFGS: 508 12:52:27 15.116020 0.956616 BFGS: 509 12:52:27 14.978398 0.950643 BFGS: 510 12:52:27 14.841572 0.944689 BFGS: 511 12:52:28 14.705539 0.938755 BFGS: 512 12:52:28 14.570297 0.932840 BFGS: 513 12:52:28 14.435841 0.926944 BFGS: 514 12:52:28 14.302171 0.921068 BFGS: 515 12:52:28 14.169283 0.915211 BFGS: 516 12:52:28 14.037174 0.909372 BFGS: 517 12:52:28 13.905842 0.903553 BFGS: 518 12:52:28 13.775284 0.897753 BFGS: 519 12:52:28 13.645497 0.891971 BFGS: 520 12:52:29 13.516480 0.886208 BFGS: 521 12:52:29 13.388229 0.880464 BFGS: 522 12:52:29 13.260742 0.874738 BFGS: 523 12:52:29 13.134016 0.869032 BFGS: 524 12:52:29 13.008049 0.863343 BFGS: 525 12:52:29 12.882839 0.857673 BFGS: 526 12:52:29 12.758382 0.852021 BFGS: 527 12:52:29 12.634676 0.846388 BFGS: 528 12:52:29 12.511720 0.840772 BFGS: 529 12:52:30 12.389510 0.835175 BFGS: 530 12:52:30 12.268044 0.829596 BFGS: 531 12:52:30 12.147321 0.824034 BFGS: 532 12:52:30 12.027336 0.818491 BFGS: 533 12:52:30 11.908089 0.812965 BFGS: 534 12:52:30 11.789577 0.807458 BFGS: 535 12:52:30 11.671797 0.801968 BFGS: 536 12:52:30 11.554748 0.796495 BFGS: 537 12:52:30 11.438427 0.791040 BFGS: 538 12:52:30 11.322832 0.785602 BFGS: 539 12:52:31 11.207961 0.780182 BFGS: 540 12:52:31 11.093812 0.774779 BFGS: 541 12:52:31 10.980383 0.769394 BFGS: 542 12:52:31 10.867671 0.764025 BFGS: 543 12:52:31 10.755675 0.758674 BFGS: 544 12:52:31 10.644392 0.753339 BFGS: 545 12:52:31 10.533821 0.748022 BFGS: 546 12:52:31 10.423960 0.742721 BFGS: 547 12:52:32 10.314806 0.737437 BFGS: 548 12:52:32 10.206359 0.732170 BFGS: 549 12:52:32 10.098615 0.726919 BFGS: 550 12:52:32 9.991574 0.721685 BFGS: 551 12:52:32 9.885233 0.716468 BFGS: 552 12:52:32 9.779591 0.711266 BFGS: 553 12:52:32 9.674645 0.706081 BFGS: 554 12:52:32 9.570395 0.700913 BFGS: 555 12:52:32 9.466839 0.695760 BFGS: 556 12:52:33 9.363974 0.690624 BFGS: 557 12:52:33 9.261800 0.685503 BFGS: 558 12:52:33 9.160315 0.680399 BFGS: 559 12:52:33 9.059516 0.675310 BFGS: 560 12:52:33 8.959404 0.670237 BFGS: 561 12:52:33 8.859976 0.665179 BFGS: 562 12:52:33 8.761230 0.660138 BFGS: 563 12:52:33 8.663166 0.655111 BFGS: 564 12:52:33 8.565783 0.650100 BFGS: 565 12:52:34 8.469077 0.645105 BFGS: 566 12:52:34 8.373049 0.640124 BFGS: 567 12:52:34 8.277697 0.635159 BFGS: 568 12:52:34 8.183020 0.630209 BFGS: 569 12:52:34 8.089017 0.625274 BFGS: 570 12:52:34 7.995686 0.620354 BFGS: 571 12:52:34 7.903026 0.615449 BFGS: 572 12:52:34 7.811036 0.610558 BFGS: 573 12:52:35 7.719715 0.605682 BFGS: 574 12:52:35 7.629062 0.600821 BFGS: 575 12:52:35 7.539075 0.595974 BFGS: 576 12:52:35 7.449755 0.591142 BFGS: 577 12:52:35 7.361099 0.586324 BFGS: 578 12:52:35 7.273107 0.581520 BFGS: 579 12:52:35 7.185778 0.576730 BFGS: 580 12:52:35 7.099110 0.571955 BFGS: 581 12:52:35 7.013104 0.567193 BFGS: 582 12:52:36 6.927757 0.562445 BFGS: 583 12:52:36 6.843070 0.557712 BFGS: 584 12:52:36 6.759042 0.552992 BFGS: 585 12:52:36 6.675670 0.548285 BFGS: 586 12:52:36 6.592956 0.543592 BFGS: 587 12:52:36 6.510898 0.538913 BFGS: 588 12:52:36 6.429495 0.534247 BFGS: 589 12:52:36 6.348746 0.529595 BFGS: 590 12:52:36 6.268652 0.524955 BFGS: 591 12:52:37 6.189210 0.520329 BFGS: 592 12:52:37 6.110421 0.515716 BFGS: 593 12:52:37 6.032268 0.511459 BFGS: 594 12:52:37 5.954722 0.507356 BFGS: 595 12:52:37 5.877785 0.503268 BFGS: 596 12:52:37 5.801454 0.499195 BFGS: 597 12:52:37 5.725726 0.495138 BFGS: 598 12:52:37 5.650600 0.491096 BFGS: 599 12:52:37 5.576062 0.487336 BFGS: 600 12:52:38 5.502074 0.483739 BFGS: 601 12:52:38 5.428635 0.480151 BFGS: 602 12:52:38 5.355746 0.476573 BFGS: 603 12:52:38 5.283404 0.473003 BFGS: 604 12:52:38 5.211610 0.469443 BFGS: 605 12:52:38 5.140361 0.465891 BFGS: 606 12:52:38 5.069658 0.462349 BFGS: 607 12:52:38 4.999500 0.458815 BFGS: 608 12:52:39 4.929885 0.455290 BFGS: 609 12:52:39 4.860814 0.451775 BFGS: 610 12:52:39 4.792284 0.448268 BFGS: 611 12:52:39 4.724295 0.444770 BFGS: 612 12:52:39 4.656846 0.441281 BFGS: 613 12:52:39 4.589937 0.437801 BFGS: 614 12:52:39 4.523567 0.434330 BFGS: 615 12:52:39 4.457734 0.430867 BFGS: 616 12:52:39 4.392438 0.427414 BFGS: 617 12:52:40 4.327679 0.423969 BFGS: 618 12:52:40 4.263454 0.420532 BFGS: 619 12:52:40 4.199764 0.417105 BFGS: 620 12:52:40 4.136607 0.413686 BFGS: 621 12:52:40 4.073982 0.410276 BFGS: 622 12:52:40 4.011889 0.406874 BFGS: 623 12:52:40 3.950327 0.403481 BFGS: 624 12:52:40 3.889295 0.400097 BFGS: 625 12:52:40 3.828792 0.396721 BFGS: 626 12:52:40 3.768816 0.393354 BFGS: 627 12:52:41 3.709368 0.389995 BFGS: 628 12:52:41 3.650446 0.386645 BFGS: 629 12:52:41 3.592048 0.383303 BFGS: 630 12:52:41 3.534176 0.379970 BFGS: 631 12:52:41 3.476826 0.376645 BFGS: 632 12:52:41 3.419998 0.373328 BFGS: 633 12:52:41 3.363692 0.370020 BFGS: 634 12:52:41 3.307906 0.366720 BFGS: 635 12:52:41 3.252640 0.363429 BFGS: 636 12:52:42 3.197891 0.360146 BFGS: 637 12:52:42 3.143660 0.356871 BFGS: 638 12:52:42 3.089945 0.353604 BFGS: 639 12:52:42 3.036746 0.350346 BFGS: 640 12:52:42 2.984060 0.347096 BFGS: 641 12:52:42 2.931887 0.343854 BFGS: 642 12:52:42 2.880227 0.340620 BFGS: 643 12:52:42 2.829077 0.337395 BFGS: 644 12:52:42 2.778438 0.334178 BFGS: 645 12:52:42 2.728307 0.330968 BFGS: 646 12:52:42 2.678683 0.327767 BFGS: 647 12:52:43 2.629566 0.324574 BFGS: 648 12:52:43 2.580955 0.321389 BFGS: 649 12:52:43 2.532848 0.318212 BFGS: 650 12:52:43 2.485244 0.315043 BFGS: 651 12:52:43 2.438142 0.311882 BFGS: 652 12:52:43 2.391541 0.308729 BFGS: 653 12:52:43 2.345439 0.305584 BFGS: 654 12:52:43 2.299837 0.302447 BFGS: 655 12:52:43 2.254731 0.299318 BFGS: 656 12:52:44 2.210122 0.296197 BFGS: 657 12:52:44 2.166007 0.293084 BFGS: 658 12:52:44 2.122387 0.289978 BFGS: 659 12:52:44 2.079259 0.286881 BFGS: 660 12:52:44 2.036622 0.283791 BFGS: 661 12:52:44 1.994475 0.280709 BFGS: 662 12:52:44 1.952817 0.277635 BFGS: 663 12:52:44 1.911647 0.274569 BFGS: 664 12:52:45 1.870963 0.271510 BFGS: 665 12:52:45 1.830765 0.268459 BFGS: 666 12:52:45 1.791050 0.265416 BFGS: 667 12:52:45 1.751818 0.262381 BFGS: 668 12:52:45 1.713067 0.259353 BFGS: 669 12:52:45 1.674796 0.256333 BFGS: 670 12:52:45 1.637004 0.253321 BFGS: 671 12:52:45 1.599690 0.250316 BFGS: 672 12:52:45 1.562851 0.247319 BFGS: 673 12:52:46 1.526488 0.244330 BFGS: 674 12:52:46 1.490598 0.241348 BFGS: 675 12:52:46 1.455180 0.238374 BFGS: 676 12:52:46 1.420233 0.235408 BFGS: 677 12:52:46 1.385756 0.232449 BFGS: 678 12:52:46 1.351747 0.229497 BFGS: 679 12:52:46 1.318205 0.226553 BFGS: 680 12:52:46 1.285129 0.223617 BFGS: 681 12:52:46 1.252516 0.220688 BFGS: 682 12:52:47 1.220367 0.217767 BFGS: 683 12:52:47 1.188679 0.214853 BFGS: 684 12:52:47 1.157451 0.211947 BFGS: 685 12:52:47 1.126682 0.209048 BFGS: 686 12:52:47 1.096371 0.206156 BFGS: 687 12:52:47 1.066515 0.203272 BFGS: 688 12:52:47 1.037114 0.200395 BFGS: 689 12:52:47 1.008166 0.197526 BFGS: 690 12:52:47 0.979671 0.194664 BFGS: 691 12:52:47 0.951625 0.191810 BFGS: 692 12:52:48 0.924029 0.188963 BFGS: 693 12:52:48 0.896880 0.186123 BFGS: 694 12:52:48 0.870178 0.183291 BFGS: 695 12:52:48 0.843920 0.180466 BFGS: 696 12:52:48 0.818106 0.177648 BFGS: 697 12:52:48 0.792734 0.174837 BFGS: 698 12:52:48 0.767803 0.172034 BFGS: 699 12:52:48 0.743310 0.169238 BFGS: 700 12:52:48 0.719256 0.166450 BFGS: 701 12:52:49 0.695637 0.163668 BFGS: 702 12:52:49 0.672454 0.160894 BFGS: 703 12:52:49 0.649704 0.158127 BFGS: 704 12:52:49 0.627386 0.155368 BFGS: 705 12:52:49 0.605498 0.152615 BFGS: 706 12:52:49 0.584040 0.149870 BFGS: 707 12:52:49 0.563009 0.147132 BFGS: 708 12:52:49 0.542405 0.144401 BFGS: 709 12:52:49 0.522225 0.141678 BFGS: 710 12:52:50 0.502468 0.138961 BFGS: 711 12:52:50 0.483133 0.136252 BFGS: 712 12:52:50 0.464219 0.133550 BFGS: 713 12:52:50 0.445723 0.130854 BFGS: 714 12:52:50 0.427645 0.128166 BFGS: 715 12:52:50 0.409983 0.125486 BFGS: 716 12:52:50 0.392735 0.122812 BFGS: 717 12:52:50 0.375900 0.120145 BFGS: 718 12:52:50 0.359476 0.117486 BFGS: 719 12:52:51 0.343463 0.114833 BFGS: 720 12:52:51 0.327857 0.112188 BFGS: 721 12:52:51 0.312659 0.109549 BFGS: 722 12:52:51 0.297866 0.106918 BFGS: 723 12:52:51 0.283477 0.104294 BFGS: 724 12:52:51 0.269491 0.101676 BFGS: 725 12:52:51 0.255905 0.099066 BFGS: 726 12:52:51 0.242719 0.096463 BFGS: 727 12:52:51 0.229930 0.093866 BFGS: 728 12:52:52 0.217538 0.091277 BFGS: 729 12:52:52 0.205540 0.088695 BFGS: 730 12:52:52 0.193935 0.086119 BFGS: 731 12:52:52 0.182723 0.083551 BFGS: 732 12:52:52 0.171900 0.080990 BFGS: 733 12:52:52 0.161465 0.078435 BFGS: 734 12:52:52 0.151417 0.075887 BFGS: 735 12:52:52 0.141755 0.073347 BFGS: 736 12:52:52 0.132476 0.070813 BFGS: 737 12:52:53 0.123579 0.068286 BFGS: 738 12:52:53 0.115062 0.065767 BFGS: 739 12:52:53 0.106922 0.063258 BFGS: 740 12:52:53 0.099139 0.060763 BFGS: 741 12:52:53 0.091708 0.058276 BFGS: 742 12:52:53 0.084629 0.055796 BFGS: 743 12:52:53 0.077896 0.053324 BFGS: 744 12:52:53 0.071508 0.050859 BFGS: 745 12:52:53 0.065462 0.048403 BFGS: 746 12:52:53 0.059755 0.045954 BFGS: 747 12:52:54 0.054383 0.043513 BFGS: 748 12:52:54 0.049340 0.041085 BFGS: 749 12:52:54 0.044611 0.038669 BFGS: 750 12:52:54 0.040193 0.036261 BFGS: 751 12:52:54 0.036056 0.034165 BFGS: 752 12:52:54 0.032155 0.032150 BFGS: 753 12:52:54 0.028487 0.030141 BFGS: 754 12:52:54 0.025052 0.028138 BFGS: 755 12:52:54 0.021850 0.026140 BFGS: 756 12:52:54 0.018878 0.024148 BFGS: 757 12:52:55 0.016138 0.022162 BFGS: 758 12:52:55 0.013628 0.020181 BFGS: 759 12:52:55 0.011347 0.018205 BFGS: 760 12:52:55 0.009293 0.016235 BFGS: 761 12:52:55 0.007461 0.014271 BFGS: 762 12:52:55 0.005851 0.013010 BFGS: 763 12:52:55 0.004462 0.012535 BFGS: 764 12:52:55 0.003292 0.012032 BFGS: 765 12:52:56 0.002340 0.011246 BFGS: 766 12:52:56 0.001575 0.009576 BFGS: 767 12:52:56 0.000986 0.007897 BFGS: 768 12:52:56 0.000570 0.005758 BFGS: 769 12:52:56 0.000301 0.003360 BFGS: 770 12:52:56 0.000134 0.003080 BFGS: 771 12:52:56 0.000040 0.002877 BFGS: 772 12:52:56 0.000013 0.002236 BFGS: 773 12:52:56 0.000006 0.001583 BFGS: 774 12:52:56 0.000000 0.000003 BFGS: 775 12:52:57 0.000000 0.000000 Minimization converged after 775 steps. Maximum force component: 1.0920806832744961e-09 eV/Angstrom Maximum stress component: 3.27846564726321e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 2.51160687e-01] [6.66666667e-01 3.33333333e-01 5.84494020e-01] [3.33333333e-01 6.66666667e-01 9.17827353e-01] [1.00000000e+00 1.00000000e+00 7.48839313e-01] [6.66666667e-01 3.33333333e-01 8.21726466e-02] [3.33333333e-01 6.66666667e-01 4.15505980e-01] [6.67466779e-01 8.63647851e-01 8.49475771e-02] [1.36352149e-01 8.03818929e-01 8.49475771e-02] [1.96181071e-01 3.32533221e-01 8.49475771e-02] [3.34133446e-01 1.96981184e-01 4.18280910e-01] [8.03018816e-01 1.37152262e-01 4.18280910e-01] [8.62847738e-01 6.65866554e-01 4.18280910e-01] [8.00112650e-04 5.30314517e-01 7.51614244e-01] [4.69685483e-01 4.70485595e-01 7.51614244e-01] [5.29514405e-01 9.99199887e-01 7.51614244e-01] [3.32533221e-01 1.36352149e-01 9.15052423e-01] [8.63647851e-01 1.96181071e-01 9.15052423e-01] [8.03818929e-01 6.67466779e-01 9.15052423e-01] [9.99199887e-01 4.69685483e-01 2.48385756e-01] [5.30314517e-01 5.29514405e-01 2.48385756e-01] [4.70485595e-01 8.00112650e-04 2.48385756e-01] [6.65866554e-01 8.03018816e-01 5.81719090e-01] [1.96981184e-01 8.62847738e-01 5.81719090e-01] [1.37152262e-01 3.34133446e-01 5.81719090e-01]] cellpar = Cell([[23.964139225813085, 3.571113210274896e-11, 1.6877919419711291e-15], [-11.982069612937448, 20.75355334936343, -3.8461593429957556e-15], [1.005035005926363e-15, 9.895493710194402e-15, 14.768566690087166]]) forces = [[-7.43186078e-26 -7.31735026e-25 -1.09208068e-09] [-7.43186078e-26 -7.31735026e-25 -1.09208068e-09] [-7.43186078e-26 -7.31735026e-25 -1.09208068e-09] [ 7.43186078e-26 7.31735026e-25 1.09208068e-09] [ 7.43186078e-26 7.31735026e-25 1.09208068e-09] [ 7.43186078e-26 7.31735026e-25 1.09208068e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-6.26941029e-43 -1.74023795e-42 -3.27846565e-12 -1.92992937e-27 -2.73352696e-28 -1.60914115e-43] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0