element(s): ['C'] AFLOW prototype label: A_oP16_62_4c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.80509054 0.25 0.07436885] [0.18951676 0.25 0.70009446] [0.5207376 0.25 0.90843723] [0.46345886 0.25 0.56850299]] spacegroup = 62 cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]] ========================================= Step Time Energy fmax BFGS: 0 09:46:48 -109.359090 10.020654 BFGS: 1 09:46:48 -109.778124 10.968620 BFGS: 2 09:46:48 -110.547669 9.585247 BFGS: 3 09:46:48 -109.558722 13.068861 BFGS: 4 09:46:48 -111.822982 2.916011 BFGS: 5 09:46:48 -110.923218 11.447343 BFGS: 6 09:46:48 -112.612927 1.149180 BFGS: 7 09:46:48 -112.923429 2.358364 BFGS: 8 09:46:48 -113.332422 1.738278 BFGS: 9 09:46:48 -113.863247 0.975974 BFGS: 10 09:46:48 -114.359985 1.111816 BFGS: 11 09:46:48 -114.891231 1.478916 BFGS: 12 09:46:48 -115.487173 1.867314 BFGS: 13 09:46:48 -116.200635 2.297181 BFGS: 14 09:46:48 -117.126172 2.800172 BFGS: 15 09:46:48 -118.247900 3.323863 BFGS: 16 09:46:48 -119.591646 3.858660 BFGS: 17 09:46:48 -121.210951 4.419224 BFGS: 18 09:46:48 -123.160768 5.015652 BFGS: 19 09:46:48 -125.490783 5.652202 BFGS: 20 09:46:48 -128.238298 6.329097 BFGS: 21 09:46:48 -131.422717 7.042353 BFGS: 22 09:46:48 -135.047071 7.783126 BFGS: 23 09:46:48 -139.108613 8.537806 BFGS: 24 09:46:48 -143.614000 9.289463 BFGS: 25 09:46:48 -148.591285 10.020074 BFGS: 26 09:46:48 -154.095778 11.087025 BFGS: 27 09:46:48 -160.212939 12.316273 BFGS: 28 09:46:48 -167.060011 13.584940 BFGS: 29 09:46:48 -174.766445 14.608362 BFGS: 30 09:46:48 -183.367231 14.682847 BFGS: 31 09:46:48 -192.406922 13.524083 BFGS: 32 09:46:48 -201.013856 14.064316 BFGS: 33 09:46:48 -208.735793 14.859612 BFGS: 34 09:46:48 -214.756668 15.061498 BFGS: 35 09:46:48 -220.343761 15.591044 BFGS: 36 09:46:48 -225.197555 19.247208 BFGS: 37 09:46:48 -229.624820 22.990008 BFGS: 38 09:46:48 -233.975139 26.715012 BFGS: 39 09:46:48 -238.099931 30.747824 BFGS: 40 09:46:48 -242.119424 34.819646 BFGS: 41 09:46:48 -245.983754 38.910982 BFGS: 42 09:46:48 -249.721143 42.910433 BFGS: 43 09:46:48 -253.449636 46.825493 BFGS: 44 09:46:48 -257.852944 48.151129 BFGS: 45 09:46:48 -257.793401 92.205496 BFGS: 46 09:46:48 -261.321251 83.199034 BFGS: 47 09:46:48 -265.105512 51.603437 BFGS: 48 09:46:48 -266.925061 48.447115 BFGS: 49 09:46:48 -268.560049 45.941624 BFGS: 50 09:46:48 -270.063541 44.691147 BFGS: 51 09:46:48 -271.493107 43.997069 BFGS: 52 09:46:48 -272.863276 43.726454 BFGS: 53 09:46:48 -274.183810 43.745486 BFGS: 54 09:46:48 -275.461779 43.944336 BFGS: 55 09:46:48 -276.701170 44.226511 BFGS: 56 09:46:48 -277.900829 44.503606 BFGS: 57 09:46:48 -279.060741 44.718047 BFGS: 58 09:46:48 -280.188823 44.821045 BFGS: 59 09:46:48 -281.295005 44.786099 BFGS: 60 09:46:48 -282.385928 44.617396 BFGS: 61 09:46:48 -283.464543 44.348396 BFGS: 62 09:46:48 -284.531610 44.029870 BFGS: 63 09:46:48 -285.586621 43.710636 BFGS: 64 09:46:48 -286.628823 43.406737 BFGS: 65 09:46:48 -287.658548 43.128436 BFGS: 66 09:46:48 -288.677401 42.879819 BFGS: 67 09:46:48 -289.687401 42.662675 BFGS: 68 09:46:48 -290.690799 42.477345 BFGS: 69 09:46:48 -291.689886 42.323329 BFGS: 70 09:46:48 -292.686936 42.199588 BFGS: 71 09:46:48 -293.684140 42.104758 BFGS: 72 09:46:48 -294.683580 42.037390 BFGS: 73 09:46:48 -295.687199 41.995639 BFGS: 74 09:46:48 -296.696747 41.977207 BFGS: 75 09:46:48 -297.713672 41.979058 BFGS: 76 09:46:48 -298.738933 41.996780 BFGS: 77 09:46:48 -299.772661 42.023852 BFGS: 78 09:46:48 -300.814191 42.052899 BFGS: 79 09:46:48 -301.862789 42.083610 BFGS: 80 09:46:48 -302.919285 42.114225 BFGS: 81 09:46:48 -303.982267 42.142725 BFGS: 82 09:46:48 -305.053318 42.169452 BFGS: 83 09:46:48 -306.131197 42.191974 BFGS: 84 09:46:48 -307.216925 42.211029 BFGS: 85 09:46:48 -308.309479 42.224059 BFGS: 86 09:46:48 -309.409425 42.231470 BFGS: 87 09:46:48 -310.515791 42.828226 BFGS: 88 09:46:48 -311.628740 43.865414 BFGS: 89 09:46:48 -312.747116 44.925313 BFGS: 90 09:46:48 -313.870656 46.004748 BFGS: 91 09:46:48 -314.997771 47.106855 BFGS: 92 09:46:48 -316.127720 48.228007 BFGS: 93 09:46:48 -317.258295 49.369288 BFGS: 94 09:46:48 -318.388401 50.525689 BFGS: 95 09:46:48 -319.515190 51.695177 BFGS: 96 09:46:48 -320.637722 52.871705 BFGS: 97 09:46:48 -321.752764 54.049155 BFGS: 98 09:46:48 -322.860812 55.224336 BFGS: 99 09:46:48 -323.958503 56.381249 BFGS: 100 09:46:48 -325.050001 57.533491 BFGS: 101 09:46:48 -326.131075 58.631732 BFGS: 102 09:46:48 -327.212380 59.737988 BFGS: 103 09:46:48 -328.288852 60.735546 BFGS: 104 09:46:48 -329.370706 61.712792 BFGS: 105 09:46:48 -330.459337 62.626340 BFGS: 106 09:46:48 -331.582237 63.421806 BFGS: 107 09:46:48 -332.763787 64.031123 BFGS: 108 09:46:48 -334.086933 64.253389 BFGS: 109 09:46:49 -335.702778 63.751196 BFGS: 110 09:46:49 -337.908561 61.878090 BFGS: 111 09:46:49 -340.852750 58.760549 BFGS: 112 09:46:49 -344.643042 55.007824 BFGS: 113 09:46:49 -349.270968 53.899768 BFGS: 114 09:46:49 -353.334990 76.106235 BFGS: 115 09:46:49 -352.089465 205.859093 BFGS: 116 09:46:49 -361.820642 44.298857 BFGS: 117 09:46:49 -366.237989 46.726445 BFGS: 118 09:46:49 -369.942063 48.102050 BFGS: 119 09:46:49 -372.607780 50.371616 BFGS: 120 09:46:49 -374.403630 58.333614 BFGS: 121 09:46:49 -375.723419 62.857644 BFGS: 122 09:46:49 -376.885253 66.008051 BFGS: 123 09:46:49 -377.977281 68.401258 BFGS: 124 09:46:49 -379.026522 70.322558 BFGS: 125 09:46:49 -380.040760 70.597965 BFGS: 126 09:46:49 -381.178388 61.518606 BFGS: 127 09:46:49 -381.873718 63.779478 BFGS: 128 09:46:49 -382.459471 65.371245 BFGS: 129 09:46:49 -383.050309 66.596511 BFGS: 130 09:46:49 -383.614716 67.269670 BFGS: 131 09:46:49 -384.186286 67.691681 BFGS: 132 09:46:49 -384.754874 67.865367 BFGS: 133 09:46:49 -385.333205 67.892463 BFGS: 134 09:46:49 -385.920603 67.813217 BFGS: 135 09:46:49 -386.523339 67.676046 BFGS: 136 09:46:49 -387.143556 67.517658 BFGS: 137 09:46:49 -387.802497 67.368290 BFGS: 138 09:46:49 -388.825833 66.396375 BFGS: 139 09:46:49 -389.660472 65.953414 BFGS: 140 09:46:49 -390.323167 66.076579 BFGS: 141 09:46:49 -390.908374 66.331340 BFGS: 142 09:46:49 -391.379188 66.660268 BFGS: 143 09:46:49 -391.793035 66.937235 BFGS: 144 09:46:49 -392.160145 67.060252 BFGS: 145 09:46:49 -392.500749 66.980147 BFGS: 146 09:46:49 -392.815626 66.710096 BFGS: 147 09:46:49 -393.103475 66.298391 BFGS: 148 09:46:49 -393.366579 66.339541 BFGS: 149 09:46:49 -393.608845 66.979597 BFGS: 150 09:46:49 -393.832677 67.563624 BFGS: 151 09:46:49 -394.040832 68.106428 BFGS: 152 09:46:49 -394.235179 68.613484 BFGS: 153 09:46:49 -394.417822 69.094291 BFGS: 154 09:46:49 -394.590427 69.553676 BFGS: 155 09:46:49 -394.755010 70.000398 BFGS: 156 09:46:49 -394.913086 70.437373 BFGS: 157 09:46:49 -395.066788 70.873899 BFGS: 158 09:46:49 -395.217775 71.312857 BFGS: 159 09:46:49 -395.368468 71.764585 BFGS: 160 09:46:49 -395.520563 72.229406 BFGS: 161 09:46:49 -395.677259 72.722667 BFGS: 162 09:46:49 -395.840391 73.240079 BFGS: 163 09:46:49 -396.014377 73.805208 BFGS: 164 09:46:49 -396.200632 74.399080 BFGS: 165 09:46:49 -396.405352 75.062998 BFGS: 166 09:46:49 -396.628455 75.746064 BFGS: 167 09:46:49 -396.878169 76.526073 BFGS: 168 09:46:49 -397.151165 77.288516 BFGS: 169 09:46:49 -397.460273 78.220143 BFGS: 170 09:46:49 -397.796403 79.025147 BFGS: 171 09:46:49 -398.186038 80.223888 BFGS: 172 09:46:49 -398.609433 80.858971 BFGS: 173 09:46:50 -399.128086 82.750082 BFGS: 174 09:46:50 -400.336577 102.174213 BFGS: 175 09:46:50 -401.076427 104.613774 BFGS: 176 09:46:50 -402.041236 107.769199 BFGS: 177 09:46:50 -403.265107 111.422856 BFGS: 178 09:46:50 -404.479592 115.650126 BFGS: 179 09:46:50 -405.787079 123.779500 BFGS: 180 09:46:50 -408.702741 167.179671 BFGS: 181 09:46:50 -411.545919 182.128751 BFGS: 182 09:46:50 -414.377960 187.859173 BFGS: 183 09:46:50 -417.810171 185.302095 BFGS: 184 09:46:50 -421.762031 172.077821 BFGS: 185 09:46:50 -426.193158 144.314468 BFGS: 186 09:46:50 -430.530805 94.980147 BFGS: 187 09:46:50 -433.650375 35.597147 BFGS: 188 09:46:50 -434.707100 28.709767 BFGS: 189 09:46:50 -435.687101 25.009750 BFGS: 190 09:46:50 -436.286195 24.200626 BFGS: 191 09:46:50 -436.620085 23.097508 BFGS: 192 09:46:50 -436.804547 22.156412 BFGS: 193 09:46:50 -436.996519 22.947659 BFGS: 194 09:46:50 -437.620800 22.948043 BFGS: 195 09:46:50 -439.593359 23.027731 BFGS: 196 09:46:50 -442.587021 35.476790 BFGS: 197 09:46:50 -445.568874 76.980431 BFGS: 198 09:46:50 -448.248964 115.524145 BFGS: 199 09:46:50 -450.720216 137.978541 BFGS: 200 09:46:51 -453.060759 146.891328 BFGS: 201 09:46:51 -455.301573 146.196264 BFGS: 202 09:46:51 -457.436635 138.724780 BFGS: 203 09:46:51 -459.439709 126.100331 BFGS: 204 09:46:51 -461.275870 109.216186 BFGS: 205 09:46:51 -462.911734 88.655130 BFGS: 206 09:46:51 -464.326927 64.958849 BFGS: 207 09:46:51 -465.525748 38.804260 BFGS: 208 09:46:51 -466.543942 26.061471 BFGS: 209 09:46:51 -467.393872 34.900572 BFGS: 210 09:46:51 -468.095851 42.204808 BFGS: 211 09:46:51 -468.766148 53.036018 BFGS: 212 09:46:51 -469.487737 62.078307 BFGS: 213 09:46:51 -470.327218 63.350758 BFGS: 214 09:46:51 -471.002537 55.664717 BFGS: 215 09:46:51 -471.300653 46.439733 BFGS: 216 09:46:51 -471.473460 36.865277 BFGS: 217 09:46:51 -471.645430 15.736303 BFGS: 218 09:46:51 -471.825353 29.290944 BFGS: 219 09:46:51 -472.108729 27.957026 BFGS: 220 09:46:51 -472.168121 29.518770 BFGS: 221 09:46:52 -472.322719 15.179157 BFGS: 222 09:46:52 -472.492670 16.550566 BFGS: 223 09:46:52 -472.807471 18.257933 BFGS: 224 09:46:52 -472.993416 17.718778 BFGS: 225 09:46:52 -473.088556 17.065271 BFGS: 226 09:46:52 -473.229863 26.084959 BFGS: 227 09:46:52 -473.339945 18.683088 BFGS: 228 09:46:52 -473.476998 18.581554 BFGS: 229 09:46:52 -473.548032 14.462258 BFGS: 230 09:46:52 -473.594357 14.780828 BFGS: 231 09:46:52 -474.014685 14.684193 BFGS: 232 09:46:52 -474.419692 24.074381 BFGS: 233 09:46:53 -474.770028 35.918177 BFGS: 234 09:46:53 -475.147724 41.212884 BFGS: 235 09:46:53 -475.436430 36.855681 BFGS: 236 09:46:53 -475.630657 28.330425 BFGS: 237 09:46:53 -475.898529 14.373658 BFGS: 238 09:46:53 -476.069420 14.047086 BFGS: 239 09:46:53 -476.210140 18.103973 BFGS: 240 09:46:53 -476.315832 19.417830 BFGS: 241 09:46:53 -476.421185 21.547482 BFGS: 242 09:46:53 -476.523373 22.918414 BFGS: 243 09:46:53 -476.630246 23.896714 BFGS: 244 09:46:53 -476.723678 23.312449 BFGS: 245 09:46:53 -476.836497 23.170794 BFGS: 246 09:46:53 -476.922039 22.065668 BFGS: 247 09:46:54 -477.108916 22.078017 BFGS: 248 09:46:54 -477.302157 21.555311 BFGS: 249 09:46:54 -477.530906 20.990136 BFGS: 250 09:46:54 -477.785242 20.895182 BFGS: 251 09:46:54 -478.076131 24.186160 BFGS: 252 09:46:54 -478.400141 27.696324 BFGS: 253 09:46:54 -478.768816 31.092661 BFGS: 254 09:46:54 -479.181114 34.442934 BFGS: 255 09:46:54 -479.655134 37.578830 BFGS: 256 09:46:54 -480.188867 40.661066 BFGS: 257 09:46:54 -480.808618 43.492944 BFGS: 258 09:46:54 -481.509948 46.110488 BFGS: 259 09:46:54 -482.346094 48.129013 BFGS: 260 09:46:54 -483.349178 49.296156 BFGS: 261 09:46:55 -484.686544 48.754422 BFGS: 262 09:46:55 -486.401988 45.727508 BFGS: 263 09:46:55 -488.372879 39.596103 BFGS: 264 09:46:55 -490.011020 33.675767 BFGS: 265 09:46:55 -491.672438 21.741846 BFGS: 266 09:46:55 -492.347526 22.341521 BFGS: 267 09:46:55 -493.332967 21.742435 BFGS: 268 09:46:55 -493.971181 25.921906 BFGS: 269 09:46:55 -494.671696 26.987533 BFGS: 270 09:46:55 -495.095626 23.747397 BFGS: 271 09:46:55 -495.112614 23.824054 BFGS: 272 09:46:55 -495.133349 21.463770 BFGS: 273 09:46:55 -495.138718 21.940137 BFGS: 274 09:46:56 -495.151848 26.403744 BFGS: 275 09:46:56 -495.153465 22.196289 BFGS: 276 09:46:56 -495.152632 21.711545 BFGS: 277 09:46:56 -495.157666 20.358098 BFGS: 278 09:46:56 -495.161885 20.614400 BFGS: 279 09:46:56 -495.164087 21.219631 BFGS: 280 09:46:56 -495.170812 29.141897 BFGS: 281 09:46:56 -495.183685 23.705877 BFGS: 282 09:46:56 -495.201071 21.563878 BFGS: 283 09:46:56 -495.250585 20.462877 BFGS: 284 09:46:56 -495.311173 20.596330 BFGS: 285 09:46:56 -495.445780 24.821275 BFGS: 286 09:46:56 -495.749811 39.063737 BFGS: 287 09:46:56 -496.888563 50.727221 BFGS: 288 09:46:56 -498.339855 40.466865 BFGS: 289 09:46:56 -499.876142 53.524619 BFGS: 290 09:46:56 -500.418122 35.267590 BFGS: 291 09:46:56 -500.744494 33.535395 BFGS: 292 09:46:56 -500.884980 34.402592 BFGS: 293 09:46:57 -501.019956 35.005706 BFGS: 294 09:46:57 -501.282844 33.997711 BFGS: 295 09:46:57 -501.632431 33.808356 BFGS: 296 09:46:57 -502.039356 33.609495 BFGS: 297 09:46:57 -502.475184 33.693367 BFGS: 298 09:46:57 -502.930977 33.801946 BFGS: 299 09:46:57 -503.432295 33.902691 BFGS: 300 09:46:57 -503.997191 33.744932 BFGS: 301 09:46:57 -504.625313 33.699977 BFGS: 302 09:46:57 -505.317320 33.384112 BFGS: 303 09:46:57 -506.068562 33.328031 BFGS: 304 09:46:57 -506.874535 32.827242 BFGS: 305 09:46:57 -507.745540 32.885626 BFGS: 306 09:46:57 -508.544400 35.020432 BFGS: 307 09:46:57 -509.520893 34.394741 BFGS: 308 09:46:57 -510.518119 34.002270 BFGS: 309 09:46:58 -511.560054 33.501037 BFGS: 310 09:46:58 -512.636729 33.015687 BFGS: 311 09:46:58 -513.751362 32.491140 BFGS: 312 09:46:58 -514.902720 31.949907 BFGS: 313 09:46:58 -516.092097 31.376892 BFGS: 314 09:46:58 -517.320118 30.776473 BFGS: 315 09:46:58 -518.588001 30.143592 BFGS: 316 09:46:58 -519.896857 29.478923 BFGS: 317 09:46:58 -521.247877 28.781083 BFGS: 318 09:46:58 -522.642139 28.050897 BFGS: 319 09:46:58 -524.080573 27.289355 BFGS: 320 09:46:58 -525.563865 26.498964 BFGS: 321 09:46:58 -527.092369 25.683423 BFGS: 322 09:46:58 -528.665999 24.848357 BFGS: 323 09:46:58 -530.284112 24.001456 BFGS: 324 09:46:58 -531.945372 23.152951 BFGS: 325 09:46:58 -533.647595 22.315937 BFGS: 326 09:46:59 -535.387589 21.506641 BFGS: 327 09:46:59 -537.160986 20.744472 BFGS: 328 09:46:59 -538.962091 20.051929 BFGS: 329 09:46:59 -540.783746 20.337578 BFGS: 330 09:46:59 -542.617128 21.198433 BFGS: 331 09:46:59 -544.451550 22.063782 BFGS: 332 09:46:59 -546.274387 22.952923 BFGS: 333 09:46:59 -548.075860 23.835042 BFGS: 334 09:46:59 -549.843730 24.686407 BFGS: 335 09:46:59 -551.566134 25.464914 BFGS: 336 09:46:59 -553.230122 26.132606 BFGS: 337 09:46:59 -554.823556 26.647483 BFGS: 338 09:46:59 -556.334230 26.969124 BFGS: 339 09:46:59 -557.750791 27.060460 BFGS: 340 09:47:00 -559.062045 26.885543 BFGS: 341 09:47:00 -560.257250 26.412948 BFGS: 342 09:47:00 -561.325728 25.774414 BFGS: 343 09:47:00 -562.257325 25.704082 BFGS: 344 09:47:00 -563.043161 25.464008 BFGS: 345 09:47:00 -563.678201 25.035926 BFGS: 346 09:47:00 -564.167753 25.064518 BFGS: 347 09:47:00 -564.548504 25.734179 BFGS: 348 09:47:00 -564.881430 25.251015 BFGS: 349 09:47:00 -565.428650 26.461657 BFGS: 350 09:47:00 -566.141472 30.869649 BFGS: 351 09:47:00 -566.672177 35.774545 BFGS: 352 09:47:00 -566.909386 33.774614 BFGS: 353 09:47:00 -567.057013 35.543274 BFGS: 354 09:47:00 -567.145077 29.304693 BFGS: 355 09:47:01 -567.213954 30.911570 BFGS: 356 09:47:01 -567.377696 36.052816 BFGS: 357 09:47:01 -567.490640 37.831875 BFGS: 358 09:47:01 -567.578246 38.348041 BFGS: 359 09:47:01 -567.602934 38.361687 BFGS: 360 09:47:01 -567.677264 39.138121 BFGS: 361 09:47:01 -567.845273 39.582326 BFGS: 362 09:47:01 -568.411320 39.621050 BFGS: 363 09:47:01 -569.108484 38.535226 BFGS: 364 09:47:01 -569.701905 37.169551 BFGS: 365 09:47:01 -570.303138 36.996541 BFGS: 366 09:47:01 -571.046625 33.791627 BFGS: 367 09:47:01 -572.023079 33.676792 BFGS: 368 09:47:01 -573.032134 38.426456 BFGS: 369 09:47:01 -573.576449 34.366647 BFGS: 370 09:47:01 -573.899385 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-1047.416234 24.943578 BFGS: 9767 09:52:45 -1047.416747 24.901955 BFGS: 9768 09:52:45 -1047.417259 24.895415 BFGS: 9769 09:52:45 -1047.417772 24.989055 BFGS: 9770 09:52:45 -1047.418286 24.900490 BFGS: 9771 09:52:45 -1047.418800 24.904005 BFGS: 9772 09:52:45 -1047.419218 25.560231 BFGS: 9773 09:52:46 -1047.419825 24.894630 BFGS: 9774 09:52:46 -1047.420339 24.909581 BFGS: 9775 09:52:46 -1047.420852 24.941221 BFGS: 9776 09:52:46 -1047.421364 24.903416 BFGS: 9777 09:52:46 -1047.421876 24.894144 BFGS: 9778 09:52:46 -1047.422390 24.933455 BFGS: 9779 09:52:46 -1047.422902 24.912611 BFGS: 9780 09:52:46 -1047.423408 24.836489 BFGS: 9781 09:52:46 -1047.423921 24.862385 BFGS: 9782 09:52:46 -1047.424430 24.843014 BFGS: 9783 09:52:46 -1047.424940 24.842432 BFGS: 9784 09:52:46 -1047.425456 25.034188 BFGS: 9785 09:52:46 -1047.425973 24.890449 BFGS: 9786 09:52:46 -1047.426484 24.888886 BFGS: 9787 09:52:46 -1047.426462 26.488361 BFGS: 9788 09:52:46 -1047.427506 24.876832 BFGS: 9789 09:52:46 -1047.428019 24.893177 BFGS: 9790 09:52:46 -1047.428531 24.917926 BFGS: 9791 09:52:46 -1047.429041 24.890482 BFGS: 9792 09:52:46 -1047.429550 24.876442 BFGS: 9793 09:52:46 -1047.430061 24.877157 BFGS: 9794 09:52:46 -1047.430523 25.385041 BFGS: 9795 09:52:46 -1047.431082 24.875306 BFGS: 9796 09:52:46 -1047.431594 24.887412 BFGS: 9797 09:52:46 -1047.432105 24.926275 BFGS: 9798 09:52:46 -1047.432614 24.881775 BFGS: 9799 09:52:46 -1047.433124 24.876870 BFGS: 9800 09:52:46 -1047.433628 25.071994 BFGS: 9801 09:52:46 -1047.434144 24.875338 BFGS: 9802 09:52:46 -1047.434654 24.881601 BFGS: 9803 09:52:47 -1047.435160 25.026131 BFGS: 9804 09:52:47 -1047.435673 24.873273 BFGS: 9805 09:52:47 -1047.436183 24.878575 BFGS: 9806 09:52:47 -1047.436685 25.065332 BFGS: 9807 09:52:47 -1047.437201 24.870664 BFGS: 9808 09:52:47 -1047.437710 24.877723 BFGS: 9809 09:52:47 -1047.438217 25.003985 BFGS: 9810 09:52:47 -1047.438728 24.870450 BFGS: 9811 09:52:47 -1047.439237 24.874548 BFGS: 9812 09:52:47 -1047.439732 25.142212 BFGS: 9813 09:52:47 -1047.440254 24.866163 BFGS: 9814 09:52:47 -1047.440763 24.875590 BFGS: 9815 09:52:47 -1047.441271 24.952736 BFGS: 9816 09:52:47 -1047.441779 24.869173 BFGS: 9817 09:52:47 -1047.442287 24.869178 BFGS: 9818 09:52:47 -1047.441170 27.702426 BFGS: 9819 09:52:47 -1047.443302 24.858751 BFGS: 9820 09:52:47 -1047.443812 24.876365 BFGS: 9821 09:52:47 -1047.444320 24.899253 BFGS: 9822 09:52:47 -1047.444827 24.874130 BFGS: 9823 09:52:47 -1047.445333 24.858379 BFGS: 9824 09:52:47 -1047.445839 24.851761 BFGS: 9825 09:52:47 -1047.446350 24.898363 BFGS: 9826 09:52:47 -1047.446857 24.880296 BFGS: 9827 09:52:47 -1045.155823 143.716616 BFGS: 9828 09:52:47 -1047.393857 20.518259 BFGS: 9829 09:52:47 -1047.433987 20.097245 BFGS: 9830 09:52:47 -1047.435648 20.353407 BFGS: 9831 09:52:47 -1047.436348 20.888394 BFGS: 9832 09:52:47 -1047.436910 21.191642 BFGS: 9833 09:52:48 -1047.437412 21.284244 BFGS: 9834 09:52:48 -1047.437900 21.454475 BFGS: 9835 09:52:48 -1047.438373 21.405017 BFGS: 9836 09:52:48 -1047.438751 22.240075 BFGS: 9837 09:52:48 -1047.439499 21.599080 BFGS: 9838 09:52:48 -1047.440144 21.333005 BFGS: 9839 09:52:48 -1047.441662 20.527763 BFGS: 9840 09:52:48 -1047.443905 20.835800 BFGS: 9841 09:52:48 -1047.447071 21.699666 BFGS: 9842 09:52:48 -1047.450635 22.823279 BFGS: 9843 09:52:48 -1047.453439 23.769718 BFGS: 9844 09:52:48 -1047.455198 24.328875 BFGS: 9845 09:52:48 -1047.456246 24.757909 BFGS: 9846 09:52:48 -1047.456938 24.994824 BFGS: 9847 09:52:48 -1047.457475 24.887005 BFGS: 9848 09:52:48 -1047.457981 24.859343 BFGS: 9849 09:52:48 -1047.458485 24.878116 BFGS: 9850 09:52:48 -1047.458989 24.920235 BFGS: 9851 09:52:48 -1047.459493 24.862415 BFGS: 9852 09:52:48 -1047.459997 24.847306 BFGS: 9853 09:52:48 -1047.460149 26.029031 BFGS: 9854 09:52:48 -1047.460781 24.346938 BFGS: 9855 09:52:48 -1047.461485 25.167586 BFGS: 9856 09:52:48 -1047.461999 24.889809 BFGS: 9857 09:52:48 -1047.462505 24.872716 BFGS: 9858 09:52:48 -1047.417254 36.254544 BFGS: 9859 09:52:48 -1047.391147 21.221493 BFGS: 9860 09:52:48 -1047.458644 24.136406 BFGS: 9861 09:52:48 -1047.459882 24.420459 BFGS: 9862 09:52:48 -1047.461296 24.873324 BFGS: 9863 09:52:48 -1047.462141 25.112719 BFGS: 9864 09:52:48 -1047.463048 25.083436 BFGS: 9865 09:52:48 -1047.463659 24.815412 BFGS: 9866 09:52:48 -1047.464315 24.529784 BFGS: 9867 09:52:48 -1047.465163 24.131831 BFGS: 9868 09:52:48 -1047.466308 23.698293 BFGS: 9869 09:52:48 -1047.467652 23.568332 BFGS: 9870 09:52:48 -1047.468803 24.172827 BFGS: 9871 09:52:48 -1047.469527 24.726995 BFGS: 9872 09:52:48 -1047.470062 24.868259 BFGS: 9873 09:52:48 -1047.470566 24.859996 BFGS: 9874 09:52:49 -1047.471068 24.858584 BFGS: 9875 09:52:49 -1047.471570 24.856988 BFGS: 9876 09:52:49 -1047.472061 25.102361 BFGS: 9877 09:52:49 -1047.472571 24.827891 BFGS: 9878 09:52:49 -1047.473074 24.840252 BFGS: 9879 09:52:49 -1047.473575 24.941039 BFGS: 9880 09:52:49 -1047.474076 24.835236 BFGS: 9881 09:52:49 -1047.474577 24.833428 BFGS: 9882 09:52:49 -1047.474689 26.285796 BFGS: 9883 09:52:49 -1047.475579 24.825507 BFGS: 9884 09:52:49 -1047.476081 24.842574 BFGS: 9885 09:52:49 -1047.476583 24.886422 BFGS: 9886 09:52:49 -1047.477083 24.837898 BFGS: 9887 09:52:49 -1047.477582 24.824847 BFGS: 9888 09:52:49 -1047.478082 24.830705 BFGS: 9889 09:52:49 -1047.478330 26.008263 BFGS: 9890 09:52:49 -1047.479083 24.824819 BFGS: 9891 09:52:49 -1047.479584 24.840179 BFGS: 9892 09:52:49 -1047.480085 24.890679 BFGS: 9893 09:52:49 -1047.480584 24.833798 BFGS: 9894 09:52:49 -1047.481083 24.821956 BFGS: 9895 09:52:49 -1047.481584 24.836319 BFGS: 9896 09:52:49 -1047.482082 24.986798 BFGS: 9897 09:52:49 -1047.482582 24.828155 BFGS: 9898 09:52:49 -1047.483082 24.829735 BFGS: 9899 09:52:49 -1047.483526 25.392515 BFGS: 9900 09:52:49 -1047.484080 24.818206 BFGS: 9901 09:52:49 -1047.484580 24.830126 BFGS: 9902 09:52:50 -1047.485080 24.908065 BFGS: 9903 09:52:50 -1047.485577 24.824441 BFGS: 9904 09:52:50 -1047.486076 24.817733 BFGS: 9905 09:52:50 -1047.486575 24.947985 BFGS: 9906 09:52:50 -1047.487073 24.825601 BFGS: 9907 09:52:50 -1047.487572 24.823728 BFGS: 9908 09:52:50 -1047.487987 25.527469 BFGS: 9909 09:52:50 -1047.488567 24.815833 BFGS: 9910 09:52:50 -1047.489067 24.829916 BFGS: 9911 09:52:50 -1047.489566 24.905217 BFGS: 9912 09:52:50 -1047.490063 24.822493 BFGS: 9913 09:52:50 -1047.490560 24.814088 BFGS: 9914 09:52:50 -1047.491059 24.895402 BFGS: 9915 09:52:50 -1047.491556 24.827888 BFGS: 9916 09:52:50 -1047.492052 24.813118 BFGS: 9917 09:52:50 -1047.492550 24.819724 BFGS: 9918 09:52:50 -1047.492991 25.412122 BFGS: 9919 09:52:50 -1047.493544 24.810380 BFGS: 9920 09:52:50 -1047.494042 24.821710 BFGS: 9921 09:52:50 -1047.494540 24.910548 BFGS: 9922 09:52:50 -1047.495036 24.814224 BFGS: 9923 09:52:50 -1047.495532 24.807632 BFGS: 9924 09:52:50 -1047.496029 24.967726 BFGS: 9925 09:52:50 -1047.496526 24.813323 BFGS: 9926 09:52:50 -1047.497022 24.813372 BFGS: 9927 09:52:50 -1047.422679 45.476619 BFGS: 9928 09:52:50 -1047.498013 24.798805 BFGS: 9929 09:52:50 -1047.498512 24.815824 BFGS: 9930 09:52:50 -1047.499008 24.882621 BFGS: 9931 09:52:50 -1047.499503 24.813298 BFGS: 9932 09:52:50 -1047.499998 24.798780 BFGS: 9933 09:52:50 -1047.500493 24.797138 BFGS: 9934 09:52:50 -1047.500984 25.068022 BFGS: 9935 09:52:50 -1047.501485 24.805520 BFGS: 9936 09:52:51 -1047.501981 24.810515 BFGS: 9937 09:52:51 -1047.502470 25.061449 BFGS: 9938 09:52:51 -1047.502971 24.799545 BFGS: 9939 09:52:51 -1047.503467 24.805713 BFGS: 9940 09:52:51 -1047.503959 25.007019 BFGS: 9941 09:52:51 -1047.504456 24.797980 BFGS: 9942 09:52:51 -1047.504951 24.802041 BFGS: 9943 09:52:51 -1047.505434 25.128326 BFGS: 9944 09:52:51 -1047.505940 24.793851 BFGS: 9945 09:52:51 -1047.506435 24.802890 BFGS: 9946 09:52:51 -1047.506929 24.959355 BFGS: 9947 09:52:51 -1047.507423 24.796492 BFGS: 9948 09:52:51 -1047.507918 24.797086 BFGS: 9949 09:52:51 -1047.508036 26.231928 BFGS: 9950 09:52:51 -1047.508905 24.787208 BFGS: 9951 09:52:51 -1047.509400 24.813264 BFGS: 9952 09:52:51 -1047.509894 24.886162 BFGS: 9953 09:52:51 -1047.510387 24.807691 BFGS: 9954 09:52:51 -1047.510880 24.787385 BFGS: 9955 09:52:51 -1047.511373 24.792371 BFGS: 9956 09:52:51 -1047.510971 27.020588 BFGS: 9957 09:52:52 -1047.512359 24.788070 BFGS: 9958 09:52:52 -1047.512854 24.816495 BFGS: 9959 09:52:52 -1047.513348 24.885357 BFGS: 9960 09:52:52 -1047.513840 24.811103 BFGS: 9961 09:52:52 -1047.514331 24.784737 BFGS: 9962 09:52:52 -1047.514823 24.783227 BFGS: 9963 09:52:52 -1047.515307 25.113358 BFGS: 9964 09:52:52 -1047.515809 24.789881 BFGS: 9965 09:52:52 -1047.516302 24.804222 BFGS: 9966 09:52:52 -1047.516792 25.002843 BFGS: 9967 09:52:52 -1047.517286 24.785711 BFGS: 9968 09:52:52 -1047.517779 24.796265 BFGS: 9969 09:52:52 -1047.518256 25.150557 BFGS: 9970 09:52:52 -1047.518762 24.779550 BFGS: 9971 09:52:52 -1047.519255 24.803884 BFGS: 9972 09:52:52 -1047.519746 24.949945 BFGS: 9973 09:52:52 -1047.520237 24.789406 BFGS: 9974 09:52:52 -1047.520729 24.789832 BFGS: 9975 09:52:52 -1047.498571 35.860130 BFGS: 9976 09:52:52 -1047.521710 24.771040 BFGS: 9977 09:52:52 -1047.522203 24.813676 BFGS: 9978 09:52:52 -1047.522695 24.879844 BFGS: 9979 09:52:52 -1047.523185 24.812851 BFGS: 9980 09:52:52 -1047.523674 24.771758 BFGS: 9981 09:52:52 -1047.524164 24.763645 BFGS: 9982 09:52:52 -1047.524657 24.814413 BFGS: 9983 09:52:52 -1047.525149 24.866777 BFGS: 9984 09:52:52 -1047.525639 24.829843 BFGS: 9985 09:52:52 -1047.526128 24.800361 BFGS: 9986 09:52:52 -1047.526618 24.807184 BFGS: 9987 09:52:52 -1047.527057 25.383344 BFGS: 9988 09:52:52 -1047.527597 24.772260 BFGS: 9989 09:52:52 -1047.528089 24.810456 BFGS: 9990 09:52:53 -1047.528579 24.909503 BFGS: 9991 09:52:53 -1047.529068 24.799946 BFGS: 9992 09:52:53 -1047.529557 24.782498 BFGS: 9993 09:52:53 -1047.530047 24.937398 BFGS: 9994 09:52:53 -1047.530536 24.799234 BFGS: 9995 09:52:53 -1047.531025 24.788984 BFGS: 9996 09:52:53 -1047.531503 25.137346 BFGS: 9997 09:52:53 -1047.532003 24.780308 BFGS: 9998 09:52:53 -1047.532493 24.805667 BFGS: 9999 09:52:53 -1047.532981 24.973598 BFGS: 10000 09:52:53 -1047.533470 24.788707 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 35.501818501881566 eV/Angstrom Maximum stress component: 19.20802037390561 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.91424885 0.25 0.29386522] [0.58575115 0.75 0.79386522] [0.08575115 0.75 0.70613478] [0.41424885 0.25 0.20613478] [0.32156361 0.25 0.78783136] [0.17843639 0.75 0.28783136] [0.67843639 0.75 0.21216864] [0.82156361 0.25 0.71216864] [0.61472769 0.25 0.97833084] [0.88527231 0.75 0.47833084] [0.38527231 0.75 0.02166916] [0.11472769 0.25 0.52166916] [0.42304166 0.25 0.4802891 ] [0.07695834 0.75 0.9802891 ] [0.57695834 0.75 0.5197109 ] [0.92304166 0.25 0.0197109 ]] cellpar = Cell([[2.6473868452761624, -1.0967359350418468e-34, 0.0], [-5.310269600015958e-35, 1.3282400352269617, 0.0], [0.0, 0.0, 2.994226343957229]]) forces = [[-2.87996120e+01 1.19308478e-33 5.03012380e+00] [ 2.87996120e+01 5.36470685e-28 5.03012380e+00] [ 2.87996120e+01 -1.19308478e-33 -5.03012380e+00] [-2.87996120e+01 -5.36470685e-28 -5.03012380e+00] [-1.91562348e+01 1.07294455e-27 -3.35164071e+01] [ 1.91562348e+01 -5.36472671e-28 -3.35164071e+01] [ 1.91562348e+01 2.14588672e-27 3.35164071e+01] [-1.91562348e+01 5.36472671e-28 3.35164071e+01] [ 3.55018185e+01 -2.14588898e-27 -3.12295276e+01] [-3.55018185e+01 -5.36470407e-28 -3.12295276e+01] [-3.55018185e+01 -1.07294229e-27 3.12295276e+01] [ 3.55018185e+01 5.36470407e-28 3.12295276e+01] [-2.99061159e+01 -1.34116731e-28 -1.05214775e+01] [ 2.99061159e+01 -6.70602237e-29 -1.05214775e+01] [ 2.99061159e+01 -1.34119208e-28 1.05214775e+01] [-2.99061159e+01 6.70602237e-29 1.05214775e+01]] stress = [ 2.72429685e+00 -8.23928452e+00 1.92080204e+01 0.00000000e+00 0.00000000e+00 2.29724217e-28] energy per atom = -65.47084188579065 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0