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: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_001 ==== 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 09:37:13 -102.960349 1.129655 BFGS: 1 09:37:13 -103.666891 0.970463 BFGS: 2 09:37:13 -104.448260 0.820065 BFGS: 3 09:37:13 -105.141482 0.727747 BFGS: 4 09:37:13 -105.817043 0.840523 BFGS: 5 09:37:13 -106.512575 0.949310 BFGS: 6 09:37:13 -107.301278 1.021662 BFGS: 7 09:37:13 -108.272395 1.036744 BFGS: 8 09:37:13 -109.371186 1.372706 BFGS: 9 09:37:13 -110.616302 1.624857 BFGS: 10 09:37:13 -112.024102 1.776805 BFGS: 11 09:37:13 -113.625813 1.857314 BFGS: 12 09:37:13 -115.495124 1.943419 BFGS: 13 09:37:13 -117.790881 2.186028 BFGS: 14 09:37:13 -120.811233 2.833796 BFGS: 15 09:37:13 -125.031646 4.208242 BFGS: 16 09:37:13 -131.070617 6.589333 BFGS: 17 09:37:13 -139.671582 11.355369 BFGS: 18 09:37:13 -151.439639 12.244164 BFGS: 19 09:37:13 -166.867769 11.531752 BFGS: 20 09:37:13 -180.583573 12.730688 BFGS: 21 09:37:13 -194.246932 14.964707 BFGS: 22 09:37:13 -207.161281 34.893462 BFGS: 23 09:37:13 -218.527884 51.364238 BFGS: 24 09:37:13 -226.400661 38.448843 BFGS: 25 09:37:13 -233.389087 13.017491 BFGS: 26 09:37:13 -235.081802 5.386268 BFGS: 27 09:37:13 -235.690616 4.792537 BFGS: 28 09:37:13 -235.847119 5.231376 BFGS: 29 09:37:13 -235.710350 5.640873 BFGS: 30 09:37:13 -235.381462 6.022384 BFGS: 31 09:37:13 -234.948118 6.378244 BFGS: 32 09:37:13 -234.480474 6.713716 BFGS: 33 09:37:13 -234.033135 7.034640 BFGS: 34 09:37:13 -233.649775 7.344880 BFGS: 35 09:37:13 -233.367670 7.645900 BFGS: 36 09:37:13 -233.220595 7.937291 BFGS: 37 09:37:13 -233.240374 8.217586 BFGS: 38 09:37:13 -233.457709 8.484938 BFGS: 39 09:37:13 -233.902630 8.737351 BFGS: 40 09:37:13 -234.604681 8.972500 BFGS: 41 09:37:13 -235.592937 9.187208 BFGS: 42 09:37:13 -236.895962 9.376584 BFGS: 43 09:37:13 -238.541437 9.532544 BFGS: 44 09:37:13 -240.554266 9.641064 BFGS: 45 09:37:13 -242.950537 9.677168 BFGS: 46 09:37:13 -245.737254 9.597521 BFGS: 47 09:37:13 -248.624171 9.354020 BFGS: 48 09:37:13 -250.995576 9.042752 BFGS: 49 09:37:13 -252.863768 8.834048 BFGS: 50 09:37:13 -254.492009 8.715075 BFGS: 51 09:37:13 -256.001549 8.624488 BFGS: 52 09:37:13 -257.445624 8.537705 BFGS: 53 09:37:13 -258.850354 8.453615 BFGS: 54 09:37:13 -260.230071 8.765331 BFGS: 55 09:37:13 -261.562111 9.130944 BFGS: 56 09:37:13 -262.858333 9.493744 BFGS: 57 09:37:13 -264.122991 9.831598 BFGS: 58 09:37:13 -265.363023 10.161775 BFGS: 59 09:37:13 -266.580944 10.470460 BFGS: 60 09:37:13 -267.781437 10.773407 BFGS: 61 09:37:13 -268.965588 11.055375 BFGS: 62 09:37:13 -270.137390 11.337298 BFGS: 63 09:37:13 -271.296348 11.593720 BFGS: 64 09:37:13 -272.447212 11.863191 BFGS: 65 09:37:13 -273.586631 12.089379 BFGS: 66 09:37:13 -274.723217 12.362792 BFGS: 67 09:37:13 -275.846655 12.542184 BFGS: 68 09:37:13 -276.987011 12.958543 BFGS: 69 09:37:13 -278.099974 12.830917 BFGS: 70 09:37:13 -279.123022 12.049295 BFGS: 71 09:37:13 -280.147963 11.579769 BFGS: 72 09:37:14 -281.124672 11.112603 BFGS: 73 09:37:14 -282.089901 10.722639 BFGS: 74 09:37:14 -283.011566 10.308801 BFGS: 75 09:37:14 -283.980734 10.022585 BFGS: 76 09:37:14 -284.840066 11.203146 BFGS: 77 09:37:14 -285.953506 11.783063 BFGS: 78 09:37:14 -287.790131 15.229876 BFGS: 79 09:37:14 -289.388195 13.559698 BFGS: 80 09:37:14 -290.874614 12.500757 BFGS: 81 09:37:14 -292.233883 11.194474 BFGS: 82 09:37:14 -293.533216 10.070587 BFGS: 83 09:37:14 -294.800890 9.308432 BFGS: 84 09:37:14 -296.053871 8.585714 BFGS: 85 09:37:14 -297.294867 8.357104 BFGS: 86 09:37:14 -298.530724 8.366945 BFGS: 87 09:37:14 -299.761489 8.357234 BFGS: 88 09:37:14 -300.991314 8.336991 BFGS: 89 09:37:14 -302.219887 8.301565 BFGS: 90 09:37:14 -303.449962 8.258411 BFGS: 91 09:37:14 -304.681341 8.203513 BFGS: 92 09:37:14 -305.915863 8.143117 BFGS: 93 09:37:14 -307.153534 8.074205 BFGS: 94 09:37:14 -308.395554 8.001620 BFGS: 95 09:37:14 -309.642115 7.947771 BFGS: 96 09:37:14 -310.893978 7.977878 BFGS: 97 09:37:14 -312.151420 8.012375 BFGS: 98 09:37:14 -313.412688 8.083371 BFGS: 99 09:37:14 -314.670380 8.222937 BFGS: 100 09:37:14 -315.925547 8.414167 BFGS: 101 09:37:14 -317.188007 8.627828 BFGS: 102 09:37:14 -318.465339 8.848009 BFGS: 103 09:37:14 -319.761712 9.065849 BFGS: 104 09:37:14 -321.039288 9.254778 BFGS: 105 09:37:14 -322.295061 9.414317 BFGS: 106 09:37:14 -323.534622 9.551632 BFGS: 107 09:37:14 -324.759052 9.664468 BFGS: 108 09:37:14 -325.971642 9.762339 BFGS: 109 09:37:14 -327.172409 9.839818 BFGS: 110 09:37:14 -328.364437 9.908453 BFGS: 111 09:37:14 -329.547197 9.959873 BFGS: 112 09:37:14 -330.724006 10.007138 BFGS: 113 09:37:14 -331.894078 10.039865 BFGS: 114 09:37:14 -333.060823 10.070922 BFGS: 115 09:37:14 -334.223654 10.090244 BFGS: 116 09:37:14 -335.385643 10.107811 BFGS: 117 09:37:14 -336.546907 10.116518 BFGS: 118 09:37:14 -337.709615 10.121449 BFGS: 119 09:37:14 -338.873260 10.119354 BFGS: 120 09:37:14 -340.039519 10.111050 BFGS: 121 09:37:14 -341.208967 10.097823 BFGS: 122 09:37:14 -342.382495 10.080903 BFGS: 123 09:37:14 -343.560476 10.061344 BFGS: 124 09:37:14 -344.742948 10.038699 BFGS: 125 09:37:14 -345.929929 10.012052 BFGS: 126 09:37:14 -347.121404 9.980039 BFGS: 127 09:37:14 -348.317351 9.940710 BFGS: 128 09:37:14 -349.517726 9.891664 BFGS: 129 09:37:14 -350.722481 9.830080 BFGS: 130 09:37:14 -351.931573 9.753055 BFGS: 131 09:37:14 -353.144996 9.657865 BFGS: 132 09:37:14 -354.362796 9.542201 BFGS: 133 09:37:14 -355.585109 9.404438 BFGS: 134 09:37:14 -356.812178 9.243708 BFGS: 135 09:37:14 -358.044383 9.060080 BFGS: 136 09:37:14 -359.282256 8.854583 BFGS: 137 09:37:14 -360.526484 8.629421 BFGS: 138 09:37:14 -361.777903 8.388097 BFGS: 139 09:37:14 -363.037469 8.135703 BFGS: 140 09:37:14 -364.306200 7.879035 BFGS: 141 09:37:14 -365.585095 7.626899 BFGS: 142 09:37:14 -366.875013 7.580030 BFGS: 143 09:37:14 -368.176533 7.704637 BFGS: 144 09:37:14 -369.489803 7.882110 BFGS: 145 09:37:14 -370.814385 8.123476 BFGS: 146 09:37:15 -372.149172 8.437786 BFGS: 147 09:37:15 -373.492395 8.827111 BFGS: 148 09:37:15 -374.846406 9.274429 BFGS: 149 09:37:15 -376.212870 9.772766 BFGS: 150 09:37:15 -377.582283 10.289197 BFGS: 151 09:37:15 -378.946008 10.800381 BFGS: 152 09:37:15 -380.299744 11.285837 BFGS: 153 09:37:15 -381.639879 12.892182 BFGS: 154 09:37:15 -382.964012 14.709864 BFGS: 155 09:37:15 -384.270446 16.356108 BFGS: 156 09:37:15 -385.558707 17.833426 BFGS: 157 09:37:15 -386.829691 19.186591 BFGS: 158 09:37:15 -388.083487 20.411447 BFGS: 159 09:37:15 -389.320675 21.557504 BFGS: 160 09:37:15 -390.541239 22.596098 BFGS: 161 09:37:15 -391.746121 23.611877 BFGS: 162 09:37:15 -392.934653 24.509721 BFGS: 163 09:37:15 -394.108849 25.478636 BFGS: 164 09:37:15 -395.266020 26.254075 BFGS: 165 09:37:15 -396.410825 27.251342 BFGS: 166 09:37:15 -397.537186 27.965176 BFGS: 167 09:37:15 -398.651805 28.887438 BFGS: 168 09:37:15 -399.749003 29.617047 BFGS: 169 09:37:15 -400.833657 30.431236 BFGS: 170 09:37:15 -401.902787 31.141580 BFGS: 171 09:37:15 -402.959032 31.866427 BFGS: 172 09:37:15 -404.001110 32.521133 BFGS: 173 09:37:15 -405.030605 33.157671 BFGS: 174 09:37:15 -406.047091 33.733142 BFGS: 175 09:37:15 -407.051721 34.272076 BFGS: 176 09:37:15 -408.044519 34.749372 BFGS: 177 09:37:16 -409.026467 35.177266 BFGS: 178 09:37:16 -409.997851 35.539070 BFGS: 179 09:37:17 -410.959591 35.841086 BFGS: 180 09:37:17 -411.912141 36.071165 BFGS: 181 09:37:17 -412.856400 36.232720 BFGS: 182 09:37:17 -413.792934 36.316521 BFGS: 183 09:37:17 -414.722645 36.324796 BFGS: 184 09:37:17 -415.646188 36.249525 BFGS: 185 09:37:17 -416.564582 36.088658 BFGS: 186 09:37:17 -417.478803 35.832542 BFGS: 187 09:37:17 -418.390198 35.477737 BFGS: 188 09:37:17 -419.300152 35.016143 BFGS: 189 09:37:18 -420.210369 34.445717 BFGS: 190 09:37:18 -421.122559 33.763355 BFGS: 191 09:37:18 -422.038547 32.973797 BFGS: 192 09:37:18 -422.959905 32.086264 BFGS: 193 09:37:18 -423.887823 31.121501 BFGS: 194 09:37:18 -424.822563 30.110892 BFGS: 195 09:37:18 -425.762541 29.104217 BFGS: 196 09:37:18 -426.646537 28.789908 BFGS: 197 09:37:18 -427.699664 28.135351 BFGS: 198 09:37:18 -428.884910 27.214728 BFGS: 199 09:37:18 -430.165094 26.567046 BFGS: 200 09:37:18 -431.475488 26.089913 BFGS: 201 09:37:18 -432.767162 25.803065 BFGS: 202 09:37:19 -434.013210 25.626403 BFGS: 203 09:37:19 -435.231394 25.512152 BFGS: 204 09:37:19 -436.426737 25.399200 BFGS: 205 09:37:19 -437.604521 25.264650 BFGS: 206 09:37:19 -438.770121 25.086431 BFGS: 207 09:37:19 -439.930258 24.850271 BFGS: 208 09:37:19 -441.092327 24.547993 BFGS: 209 09:37:20 -442.262888 24.166995 BFGS: 210 09:37:20 -443.488123 23.835383 BFGS: 211 09:37:20 -444.813400 23.567478 BFGS: 212 09:37:20 -446.250848 23.380470 BFGS: 213 09:37:20 -447.791413 23.275932 BFGS: 214 09:37:20 -449.417853 23.234899 BFGS: 215 09:37:20 -451.114085 23.232989 BFGS: 216 09:37:20 -452.868023 23.251311 BFGS: 217 09:37:21 -454.675156 23.277053 BFGS: 218 09:37:21 -458.967044 26.275753 BFGS: 219 09:37:21 -461.296923 27.631688 BFGS: 220 09:37:21 -463.646761 28.956717 BFGS: 221 09:37:21 -466.121543 30.645564 BFGS: 222 09:37:21 -468.753994 32.778551 BFGS: 223 09:37:21 -471.553470 35.340132 BFGS: 224 09:37:22 -474.528815 38.309211 BFGS: 225 09:37:22 -477.697356 41.685558 BFGS: 226 09:37:22 -481.088040 45.489104 BFGS: 227 09:37:22 -484.743201 49.751257 BFGS: 228 09:37:22 -488.721024 54.504849 BFGS: 229 09:37:23 -493.099613 59.772618 BFGS: 230 09:37:23 -497.983059 65.550874 BFGS: 231 09:37:23 -503.509766 71.782119 BFGS: 232 09:37:23 -509.863038 78.305362 BFGS: 233 09:37:23 -517.282610 84.762783 BFGS: 234 09:37:23 -526.072362 90.426580 BFGS: 235 09:37:24 -536.588677 93.894054 BFGS: 236 09:37:24 -549.164583 92.633556 BFGS: 237 09:37:24 -563.831581 82.791324 BFGS: 238 09:37:24 -589.083689 45.340790 BFGS: 239 09:37:24 -616.836480 25.573461 BFGS: 240 09:37:24 -625.473566 46.612314 BFGS: 241 09:37:24 -631.301308 34.424982 BFGS: 242 09:37:24 -634.074526 32.635268 BFGS: 243 09:37:24 -636.577625 31.731483 BFGS: 244 09:37:25 -638.946361 31.140854 BFGS: 245 09:37:25 -641.224355 30.689830 BFGS: 246 09:37:25 -643.432362 30.306461 BFGS: 247 09:37:25 -645.582308 29.956778 BFGS: 248 09:37:25 -647.681925 29.623780 BFGS: 249 09:37:25 -649.736730 29.298857 BFGS: 250 09:37:25 -651.751005 28.977877 BFGS: 251 09:37:25 -653.728323 28.659254 BFGS: 252 09:37:26 -655.671862 29.399115 BFGS: 253 09:37:26 -657.584569 30.845745 BFGS: 254 09:37:26 -659.469290 32.290462 BFGS: 255 09:37:26 -661.328818 33.735410 BFGS: 256 09:37:26 -663.165938 35.181999 BFGS: 257 09:37:26 -664.983449 36.631109 BFGS: 258 09:37:27 -666.784168 38.083198 BFGS: 259 09:37:27 -668.570934 39.538423 BFGS: 260 09:37:27 -670.346604 40.996707 BFGS: 261 09:37:27 -672.114046 42.457844 BFGS: 262 09:37:27 -673.876130 43.921568 BFGS: 263 09:37:27 -675.635705 45.387572 BFGS: 264 09:37:28 -677.395593 46.855580 BFGS: 265 09:37:28 -679.158552 48.325372 BFGS: 266 09:37:28 -680.927248 49.796803 BFGS: 267 09:37:28 -682.704217 51.269835 BFGS: 268 09:37:28 -684.491796 52.744554 BFGS: 269 09:37:28 -686.292041 54.221162 BFGS: 270 09:37:29 -688.106615 55.699983 BFGS: 271 09:37:29 -689.936602 57.181459 BFGS: 272 09:37:29 -691.782207 58.666176 BFGS: 273 09:37:29 -693.642187 60.154978 BFGS: 274 09:37:29 -695.512342 61.649654 BFGS: 275 09:37:29 -697.360370 63.173851 BFGS: 276 09:37:29 -699.138241 64.711754 BFGS: 277 09:37:29 -700.791056 66.242267 BFGS: 278 09:37:29 -702.341797 67.771681 BFGS: 279 09:37:29 -704.117919 69.407795 BFGS: 280 09:37:30 -705.784916 70.981361 BFGS: 281 09:37:30 -707.517081 72.591829 BFGS: 282 09:37:30 -709.302699 74.222483 BFGS: 283 09:37:30 -711.158853 75.879858 BFGS: 284 09:37:30 -713.073947 77.550417 BFGS: 285 09:37:30 -715.075218 79.251148 BFGS: 286 09:37:30 -717.148365 80.960670 BFGS: 287 09:37:31 -719.334331 82.707347 BFGS: 288 09:37:31 -721.610361 84.452215 BFGS: 289 09:37:31 -724.032567 86.239187 BFGS: 290 09:37:31 -726.561964 88.003359 BFGS: 291 09:37:32 -729.261960 89.802613 BFGS: 292 09:37:32 -732.073855 91.550216 BFGS: 293 09:37:32 -735.047494 93.302767 BFGS: 294 09:37:32 -738.101070 94.972627 BFGS: 295 09:37:32 -741.252277 96.610553 BFGS: 296 09:37:32 -744.426735 98.181690 BFGS: 297 09:37:32 -747.629044 99.748876 BFGS: 298 09:37:33 -750.732453 101.260642 BFGS: 299 09:37:33 -753.426321 102.585359 BFGS: 300 09:37:33 -755.272795 103.559619 BFGS: 301 09:37:33 -756.443809 103.601050 BFGS: 302 09:37:33 -757.497257 101.549126 BFGS: 303 09:37:33 -758.412268 97.337852 BFGS: 304 09:37:33 -758.953173 96.910393 BFGS: 305 09:37:33 -761.191093 96.207129 BFGS: 306 09:37:34 -762.987813 96.679171 BFGS: 307 09:37:34 -764.265999 97.587274 BFGS: 308 09:37:34 -765.417279 98.737252 BFGS: 309 09:37:34 -766.517847 100.179612 BFGS: 310 09:37:35 -767.568139 102.030754 BFGS: 311 09:37:35 -768.491899 104.637386 BFGS: 312 09:37:35 -768.943556 105.868026 BFGS: 313 09:37:35 -769.285709 106.608954 BFGS: 314 09:37:35 -769.525941 106.412406 BFGS: 315 09:37:35 -769.738678 106.132857 BFGS: 316 09:37:36 -769.904223 105.789260 BFGS: 317 09:37:36 -770.064427 105.561263 BFGS: 318 09:37:36 -770.225870 105.497959 BFGS: 319 09:37:37 -770.234174 106.725395 BFGS: 320 09:37:37 -770.548011 105.167029 BFGS: 321 09:37:37 -770.713757 105.233776 BFGS: 322 09:37:37 -770.861725 105.539368 BFGS: 323 09:37:37 -771.041468 105.038036 BFGS: 324 09:37:38 -771.203369 104.931809 BFGS: 325 09:37:38 -771.262087 105.509941 BFGS: 326 09:37:38 -771.519423 104.613917 BFGS: 327 09:37:38 -771.680951 104.551751 BFGS: 328 09:37:38 -771.837800 104.657412 BFGS: 329 09:37:38 -771.992486 104.315387 BFGS: 330 09:37:39 -772.146921 104.200974 BFGS: 331 09:37:39 -771.338601 107.275426 BFGS: 332 09:37:39 -772.451325 103.901045 BFGS: 333 09:37:39 -772.610261 103.898678 BFGS: 334 09:37:39 -772.765383 103.989810 BFGS: 335 09:37:39 -772.913959 103.700455 BFGS: 336 09:37:40 -773.061813 103.563718 BFGS: 337 09:37:40 -773.210850 104.091868 BFGS: 338 09:37:40 -773.361564 103.442610 BFGS: 339 09:37:40 -773.509048 103.246641 BFGS: 340 09:37:41 -773.510248 102.289148 BFGS: 341 09:37:41 -773.753234 101.976187 BFGS: 342 09:37:41 -773.777133 105.858102 BFGS: 343 09:37:41 -774.094977 102.827130 BFGS: 344 09:37:42 -774.243056 102.717458 BFGS: 345 09:37:42 -774.375021 102.994315 BFGS: 346 09:37:42 -774.530718 102.444449 BFGS: 347 09:37:42 -774.674998 102.368688 BFGS: 348 09:37:42 -774.786480 102.813365 BFGS: 349 09:37:43 -774.955975 102.136174 BFGS: 350 09:37:43 -775.098752 102.080309 BFGS: 351 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6838 09:44:20 -806.215644 0.000000 BFGS: 6839 09:44:20 -806.215644 0.000000 BFGS: 6840 09:44:20 -806.215644 0.000000 BFGS: 6841 09:44:20 -806.215644 0.000000 BFGS: 6842 09:44:20 -806.215644 0.000000 BFGS: 6843 09:44:20 -806.215644 0.000000 BFGS: 6844 09:44:20 -806.215644 0.000000 BFGS: 6845 09:44:20 -806.215644 0.000000 BFGS: 6846 09:44:20 -806.215644 0.000000 BFGS: 6847 09:44:20 -806.215644 0.000000 BFGS: 6848 09:44:20 -806.215644 0.000000 BFGS: 6849 09:44:20 -806.215644 0.000000 BFGS: 6850 09:44:20 -806.215644 0.000000 BFGS: 6851 09:44:20 -806.215644 0.000000 BFGS: 6852 09:44:20 -806.215644 0.000000 BFGS: 6853 09:44:20 -806.215644 0.000000 BFGS: 6854 09:44:20 -806.215644 0.000000 BFGS: 6855 09:44:20 -806.215644 0.000000 BFGS: 6856 09:44:20 -806.215644 0.000000 BFGS: 6857 09:44:20 -806.215644 0.000000 BFGS: 6858 09:44:20 -806.215644 0.000000 BFGS: 6859 09:44:20 -806.215644 0.000000 BFGS: 6860 09:44:20 -806.215644 0.000000 BFGS: 6861 09:44:20 -806.215644 0.000000 BFGS: 6862 09:44:20 -806.215644 0.000000 BFGS: 6863 09:44:20 -806.215644 0.000000 BFGS: 6864 09:44:20 -806.215644 0.000000 BFGS: 6865 09:44:20 -806.215644 0.000000 BFGS: 6866 09:44:20 -806.215644 0.000000 BFGS: 6867 09:44:20 -806.215644 0.000000 BFGS: 6868 09:44:20 -806.215644 0.000000 BFGS: 6869 09:44:20 -806.215644 0.000000 BFGS: 6870 09:44:20 -806.215644 0.000000 BFGS: 6871 09:44:20 -806.215644 0.000000 BFGS: 6872 09:44:20 -806.215644 0.000000 BFGS: 6873 09:44:20 -806.215644 0.000000 BFGS: 6874 09:44:20 -806.215644 0.000000 BFGS: 6875 09:44:20 -806.215644 0.000000 BFGS: 6876 09:44:20 -806.215644 0.000000 BFGS: 6877 09:44:20 -806.215644 0.000000 BFGS: 6878 09:44:20 -806.215644 0.000000 BFGS: 6879 09:44:20 -806.215644 0.000000 BFGS: 6880 09:44:20 -806.215644 0.000000 BFGS: 6881 09:44:20 -806.215644 0.000000 BFGS: 6882 09:44:20 -806.215644 0.000000 BFGS: 6883 09:44:20 -806.215644 0.000000 BFGS: 6884 09:44:20 -806.215644 0.000000 BFGS: 6885 09:44:20 -806.215644 0.000000 BFGS: 6886 09:44:20 -806.215644 0.000000 BFGS: 6887 09:44:21 -806.215644 0.000000 BFGS: 6888 09:44:21 -806.215644 0.000000 BFGS: 6889 09:44:21 -806.215644 0.000000 BFGS: 6890 09:44:21 -806.215644 0.000000 BFGS: 6891 09:44:21 -806.215644 0.000000 BFGS: 6892 09:44:21 -806.215644 0.000000 BFGS: 6893 09:44:21 -806.215644 0.000000 BFGS: 6894 09:44:21 -806.215644 0.000000 BFGS: 6895 09:44:21 -806.215644 0.000000 BFGS: 6896 09:44:21 -806.215644 0.000000 BFGS: 6897 09:44:21 -806.215644 0.000000 BFGS: 6898 09:44:21 -806.215644 0.000000 BFGS: 6899 09:44:21 -806.215644 0.000000 BFGS: 6900 09:44:21 -806.215644 0.000000 BFGS: 6901 09:44:21 -806.215644 0.000000 BFGS: 6902 09:44:21 -806.215644 0.000000 BFGS: 6903 09:44:21 -806.215644 0.000000 BFGS: 6904 09:44:21 -806.215644 0.000000 BFGS: 6905 09:44:21 -806.215644 0.000000 BFGS: 6906 09:44:21 -806.215644 0.000000 BFGS: 6907 09:44:21 -806.215644 0.000000 BFGS: 6908 09:44:21 -806.215644 0.000000 BFGS: 6909 09:44:21 -806.215644 0.000000 BFGS: 6910 09:44:21 -806.215644 0.000000 BFGS: 6911 09:44:21 -806.215644 0.000000 BFGS: 6912 09:44:21 -806.215644 0.000000 BFGS: 6913 09:44:21 -806.215644 0.000000 BFGS: 6914 09:44:21 -806.215644 0.000000 BFGS: 6915 09:44:21 -806.215644 0.000000 BFGS: 6916 09:44:21 -806.215644 0.000000 BFGS: 6917 09:44:21 -806.215644 0.000000 BFGS: 6918 09:44:21 -806.215644 0.000000 BFGS: 6919 09:44:21 -806.215644 0.000000 BFGS: 6920 09:44:21 -806.215644 0.000000 BFGS: 6921 09:44:21 -806.215644 0.000000 BFGS: 6922 09:44:21 -806.215644 0.000000 BFGS: 6923 09:44:21 -806.215644 0.000000 BFGS: 6924 09:44:21 -806.215644 0.000000 BFGS: 6925 09:44:21 -806.215644 0.000000 BFGS: 6926 09:44:21 -806.215644 0.000000 BFGS: 6927 09:44:21 -806.215644 0.000000 BFGS: 6928 09:44:21 -806.215644 0.000000 BFGS: 6929 09:44:21 -806.215644 0.000000 BFGS: 6930 09:44:21 -806.215644 0.000000 BFGS: 6931 09:44:21 -806.215644 0.000000 BFGS: 6932 09:44:21 -806.215644 0.000000 BFGS: 6933 09:44:21 -806.215644 0.000000 BFGS: 6934 09:44:21 -806.215644 0.000000 BFGS: 6935 09:44:21 -806.215644 0.000000 BFGS: 6936 09:44:21 -806.215644 0.000000 BFGS: 6937 09:44:22 -806.215644 0.000000 BFGS: 6938 09:44:22 -806.215644 0.000000 BFGS: 6939 09:44:22 -806.215644 0.000000 BFGS: 6940 09:44:22 -806.215644 0.000000 BFGS: 6941 09:44:22 -806.215644 0.000000 BFGS: 6942 09:44:22 -806.215644 0.000000 BFGS: 6943 09:44:22 -806.215644 0.000000 BFGS: 6944 09:44:22 -806.215644 0.000000 BFGS: 6945 09:44:22 -806.215644 0.000000 BFGS: 6946 09:44:22 -806.215644 0.000000 BFGS: 6947 09:44:22 -806.215644 0.000000 BFGS: 6948 09:44:22 -806.215644 0.000000 BFGS: 6949 09:44:22 -806.215644 0.000000 BFGS: 6950 09:44:22 -806.215644 0.000000 BFGS: 6951 09:44:22 -806.215644 0.000000 Minimization converged after 6951 steps. Maximum force component: 2.027453468771269e-08 eV/Angstrom Maximum stress component: 1.1803261056873446e-09 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 = [[4.87485403e-28 5.43719141e-28 1.82445372e-01] [6.66666667e-01 3.33333333e-01 5.15778705e-01] [3.33333333e-01 6.66666667e-01 8.49112039e-01] [1.00000000e+00 1.00000000e+00 8.17554628e-01] [6.66666667e-01 3.33333333e-01 1.50887961e-01] [3.33333333e-01 6.66666667e-01 4.84221295e-01] [6.65117767e-01 7.37573282e-01 1.90534634e-01] [2.62426718e-01 9.27544485e-01 1.90534634e-01] [7.24555145e-02 3.34882233e-01 1.90534634e-01] [3.31784434e-01 7.09066153e-02 5.23867967e-01] [9.29093385e-01 2.60877819e-01 5.23867967e-01] [7.39122181e-01 6.68215566e-01 5.23867967e-01] [9.98451101e-01 4.04239949e-01 8.57201301e-01] [5.95760051e-01 5.94211152e-01 8.57201301e-01] [4.05788848e-01 1.54889921e-03 8.57201301e-01] [3.34882233e-01 2.62426718e-01 8.09465366e-01] [7.37573282e-01 7.24555145e-02 8.09465366e-01] [9.27544485e-01 6.65117767e-01 8.09465366e-01] [1.54889921e-03 5.95760051e-01 1.42798699e-01] [4.04239949e-01 4.05788848e-01 1.42798699e-01] [5.94211152e-01 9.98451101e-01 1.42798699e-01] [6.68215566e-01 9.29093385e-01 4.76132033e-01] [7.09066153e-02 7.39122181e-01 4.76132033e-01] [2.60877819e-01 3.31784434e-01 4.76132033e-01]] cellpar = Cell([[4.05708485718135, 2.2518576021278247, -3.5325126295130088e-15], [-3.9787083177382288, 2.387609750564742, 3.855601741363062e-15], [-4.520426685512781e-16, 3.1276945825128913e-15, 3.881710026263354]]) forces = [[-1.06211014e-24 7.34740594e-24 9.11882245e-09] [-1.06283139e-24 7.34741813e-24 9.11882245e-09] [-1.06157448e-24 7.34708449e-24 9.11882245e-09] [ 1.06138889e-24 -7.34739376e-24 -9.11882245e-09] [ 1.06139592e-24 -7.34697734e-24 -9.11882245e-09] [ 1.06121034e-24 -7.34728661e-24 -9.11882245e-09] [ 7.44345566e-10 2.02745347e-08 1.77853515e-11] [-1.79304349e-08 -9.49264517e-09 1.77853515e-11] [ 1.71860893e-08 -1.07818895e-08 1.77853515e-11] [ 7.44345566e-10 2.02745347e-08 1.77853515e-11] [-1.79304349e-08 -9.49264517e-09 1.77853515e-11] [ 1.71860893e-08 -1.07818895e-08 1.77853515e-11] [ 7.44345566e-10 2.02745347e-08 1.77853515e-11] [-1.79304349e-08 -9.49264517e-09 1.77853515e-11] [ 1.71860893e-08 -1.07818895e-08 1.77853515e-11] [-7.44345566e-10 -2.02745347e-08 -1.77853515e-11] [ 1.79304349e-08 9.49264517e-09 -1.77853515e-11] [-1.71860893e-08 1.07818895e-08 -1.77853515e-11] [-7.44345566e-10 -2.02745347e-08 -1.77853515e-11] [ 1.79304349e-08 9.49264517e-09 -1.77853515e-11] [-1.71860893e-08 1.07818895e-08 -1.77853515e-11] [-7.44345566e-10 -2.02745347e-08 -1.77853515e-11] [ 1.79304349e-08 9.49264517e-09 -1.77853515e-11] [-1.71860893e-08 1.07818895e-08 -1.77853515e-11]] stress = [-8.63520402e-10 -8.63520402e-10 1.18032611e-09 5.94968235e-25 9.35468893e-25 1.37904910e-24] energy per atom = -33.5923185004978 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0