element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', '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: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] 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 = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 09:37:52 -108.735144 11.546648 BFGS: 1 09:37:52 -109.985963 9.784214 BFGS: 2 09:37:52 -109.773596 12.319733 BFGS: 3 09:37:52 -110.201879 12.854393 BFGS: 4 09:37:52 -111.529322 6.236081 BFGS: 5 09:37:52 -111.451338 7.867359 BFGS: 6 09:37:52 -112.119760 6.112205 BFGS: 7 09:37:52 -112.150227 6.777731 BFGS: 8 09:37:52 -113.157368 3.054948 BFGS: 9 09:37:52 -112.768526 6.927959 BFGS: 10 09:37:52 -114.026683 1.308416 BFGS: 11 09:37:52 -114.477183 1.236350 BFGS: 12 09:37:52 -115.029627 1.406671 BFGS: 13 09:37:52 -115.622071 1.710455 BFGS: 14 09:37:52 -116.292643 2.075811 BFGS: 15 09:37:52 -117.054983 2.473530 BFGS: 16 09:37:52 -117.898471 2.890588 BFGS: 17 09:37:52 -118.839623 3.320335 BFGS: 18 09:37:52 -119.905810 3.764248 BFGS: 19 09:37:52 -121.137630 4.222366 BFGS: 20 09:37:52 -122.591882 4.695570 BFGS: 21 09:37:52 -124.343246 5.182731 BFGS: 22 09:37:52 -126.479398 5.681358 BFGS: 23 09:37:52 -129.086881 6.186953 BFGS: 24 09:37:52 -132.227190 6.693821 BFGS: 25 09:37:53 -135.914050 7.195223 BFGS: 26 09:37:53 -140.120419 7.687283 BFGS: 27 09:37:53 -144.838307 8.174365 BFGS: 28 09:37:53 -150.138910 8.665434 BFGS: 29 09:37:53 -156.092592 9.154546 BFGS: 30 09:37:53 -162.613674 9.616886 BFGS: 31 09:37:53 -170.025998 10.053516 BFGS: 32 09:37:53 -177.399449 10.677973 BFGS: 33 09:37:53 -184.500291 11.092918 BFGS: 34 09:37:53 -191.429904 12.216468 BFGS: 35 09:37:53 -197.919305 13.060388 BFGS: 36 09:37:53 -203.812395 13.895393 BFGS: 37 09:37:53 -209.245871 14.759480 BFGS: 38 09:37:53 -214.103071 15.801551 BFGS: 39 09:37:53 -218.203746 16.750509 BFGS: 40 09:37:53 -221.692094 17.730780 BFGS: 41 09:37:53 -224.696233 18.589463 BFGS: 42 09:37:53 -227.321719 19.328423 BFGS: 43 09:37:53 -229.666531 19.927498 BFGS: 44 09:37:53 -231.710927 20.411966 BFGS: 45 09:37:53 -233.490074 20.795091 BFGS: 46 09:37:53 -235.037068 21.087723 BFGS: 47 09:37:53 -236.382675 21.288095 BFGS: 48 09:37:53 -237.674350 24.085563 BFGS: 49 09:37:53 -238.942666 28.710461 BFGS: 50 09:37:53 -239.786331 33.535578 BFGS: 51 09:37:53 -241.599391 37.046575 BFGS: 52 09:37:53 -244.191214 38.029263 BFGS: 53 09:37:53 -246.092017 33.442430 BFGS: 54 09:37:53 -247.579926 35.630816 BFGS: 55 09:37:53 -248.886793 41.544285 BFGS: 56 09:37:53 -250.461963 31.881009 BFGS: 57 09:37:53 -251.426190 38.610408 BFGS: 58 09:37:53 -252.433872 38.819071 BFGS: 59 09:37:53 -253.441838 39.344148 BFGS: 60 09:37:53 -254.461843 39.416610 BFGS: 61 09:37:53 -255.494760 39.287006 BFGS: 62 09:37:53 -256.542811 38.964915 BFGS: 63 09:37:53 -257.615745 38.426142 BFGS: 64 09:37:53 -258.711300 37.793758 BFGS: 65 09:37:53 -259.836663 37.063002 BFGS: 66 09:37:53 -261.062485 35.481329 BFGS: 67 09:37:53 -262.464499 32.920196 BFGS: 68 09:37:53 -264.041860 28.895804 BFGS: 69 09:37:53 -265.676489 28.089749 BFGS: 70 09:37:53 -267.306905 30.853499 BFGS: 71 09:37:53 -269.025915 34.929871 BFGS: 72 09:37:53 -270.684455 34.137082 BFGS: 73 09:37:53 -272.362003 39.480380 BFGS: 74 09:37:53 -274.181961 39.967495 BFGS: 75 09:37:53 -276.221422 83.427636 BFGS: 76 09:37:53 -278.528543 81.291892 BFGS: 77 09:37:53 -280.734241 81.006383 BFGS: 78 09:37:53 -282.874295 80.455052 BFGS: 79 09:37:53 -284.973837 79.630614 BFGS: 80 09:37:53 -287.057280 78.181988 BFGS: 81 09:37:53 -289.164477 75.203600 BFGS: 82 09:37:53 -291.364519 67.935256 BFGS: 83 09:37:53 -293.567298 76.591239 BFGS: 84 09:37:53 -296.299899 82.394401 BFGS: 85 09:37:53 -298.018384 80.783826 BFGS: 86 09:37:53 -299.612836 73.435630 BFGS: 87 09:37:53 -301.134090 75.381902 BFGS: 88 09:37:53 -302.513519 75.355982 BFGS: 89 09:37:53 -303.816280 75.386130 BFGS: 90 09:37:53 -305.065392 75.563123 BFGS: 91 09:37:53 -306.274191 75.863633 BFGS: 92 09:37:53 -307.451263 76.269483 BFGS: 93 09:37:53 -308.602578 76.763451 BFGS: 94 09:37:53 -309.732591 77.327108 BFGS: 95 09:37:53 -310.844819 77.940445 BFGS: 96 09:37:53 -311.942156 78.582219 BFGS: 97 09:37:53 -313.027041 79.230569 BFGS: 98 09:37:53 -314.101556 79.863890 BFGS: 99 09:37:53 -315.167478 80.461429 BFGS: 100 09:37:53 -316.226321 81.003963 BFGS: 101 09:37:53 -317.279350 81.474335 BFGS: 102 09:37:53 -318.327605 81.858059 BFGS: 103 09:37:53 -319.371914 82.143617 BFGS: 104 09:37:53 -320.412912 82.322658 BFGS: 105 09:37:53 -321.451056 82.390029 BFGS: 106 09:37:53 -322.486644 82.343857 BFGS: 107 09:37:53 -323.519834 82.185317 BFGS: 108 09:37:53 -324.550664 81.918244 BFGS: 109 09:37:53 -325.579073 81.548651 BFGS: 110 09:37:53 -326.604915 81.084370 BFGS: 111 09:37:53 -327.627988 80.534217 BFGS: 112 09:37:53 -328.648046 79.907254 BFGS: 113 09:37:53 -329.664823 79.212315 BFGS: 114 09:37:53 -330.678058 78.457078 BFGS: 115 09:37:53 -331.687511 77.647496 BFGS: 116 09:37:53 -332.692995 76.787513 BFGS: 117 09:37:53 -333.694403 75.878403 BFGS: 118 09:37:53 -334.698948 78.655353 BFGS: 119 09:37:53 -335.836387 72.904386 BFGS: 120 09:37:53 -336.932962 70.291711 BFGS: 121 09:37:53 -337.994000 67.710178 BFGS: 122 09:37:53 -339.071957 64.600372 BFGS: 123 09:37:53 -340.151377 61.372458 BFGS: 124 09:37:53 -341.246041 57.985471 BFGS: 125 09:37:53 -342.355479 54.566719 BFGS: 126 09:37:54 -343.484769 51.156412 BFGS: 127 09:37:54 -344.633446 49.799242 BFGS: 128 09:37:54 -345.791551 51.374372 BFGS: 129 09:37:54 -346.959977 53.029283 BFGS: 130 09:37:54 -348.139595 54.712893 BFGS: 131 09:37:54 -349.329926 56.401691 BFGS: 132 09:37:54 -350.530289 58.071172 BFGS: 133 09:37:54 -351.739263 59.714111 BFGS: 134 09:37:54 -352.955331 61.322830 BFGS: 135 09:37:54 -354.176624 62.901409 BFGS: 136 09:37:54 -355.401856 64.448618 BFGS: 137 09:37:54 -356.589553 66.087819 BFGS: 138 09:37:54 -357.738552 67.468470 BFGS: 139 09:37:54 -358.839826 69.114710 BFGS: 140 09:37:54 -359.945654 70.349158 BFGS: 141 09:37:54 -361.040045 71.912990 BFGS: 142 09:37:54 -362.179353 73.119388 BFGS: 143 09:37:54 -363.336882 74.533411 BFGS: 144 09:37:54 -364.540524 75.719523 BFGS: 145 09:37:54 -365.780590 76.980629 BFGS: 146 09:37:54 -367.069914 78.084025 BFGS: 147 09:37:54 -368.408017 79.181017 BFGS: 148 09:37:54 -369.805392 80.132467 BFGS: 149 09:37:54 -371.269018 81.017057 BFGS: 150 09:37:54 -372.813661 81.729557 BFGS: 151 09:37:54 -374.452145 82.316184 BFGS: 152 09:37:54 -376.196139 82.685710 BFGS: 153 09:37:54 -378.038461 82.862841 BFGS: 154 09:37:54 -379.950362 82.631998 BFGS: 155 09:37:54 -381.892415 81.807009 BFGS: 156 09:37:54 -383.863407 80.151597 BFGS: 157 09:37:54 -385.882328 77.928440 BFGS: 158 09:37:54 -387.949541 75.156524 BFGS: 159 09:37:54 -390.019809 72.094233 BFGS: 160 09:37:54 -392.049757 68.458390 BFGS: 161 09:37:54 -393.979274 64.620909 BFGS: 162 09:37:54 -395.792891 59.997154 BFGS: 163 09:37:54 -397.441006 55.540938 BFGS: 164 09:37:54 -398.953608 49.947138 BFGS: 165 09:37:54 -400.272307 46.176211 BFGS: 166 09:37:54 -401.481083 40.038533 BFGS: 167 09:37:54 -402.498551 39.433347 BFGS: 168 09:37:54 -403.444735 32.356647 BFGS: 169 09:37:54 -404.245838 31.214377 BFGS: 170 09:37:54 -404.994393 25.975131 BFGS: 171 09:37:54 -405.668584 23.698262 BFGS: 172 09:37:54 -407.335886 66.790443 BFGS: 173 09:37:54 -408.800311 76.643874 BFGS: 174 09:37:54 -411.572215 107.261911 BFGS: 175 09:37:54 -412.350190 114.193918 BFGS: 176 09:37:54 -413.210458 117.954718 BFGS: 177 09:37:54 -415.260513 129.392723 BFGS: 178 09:37:54 -416.210298 129.579342 BFGS: 179 09:37:54 -416.978275 129.138096 BFGS: 180 09:37:54 -417.663302 128.315991 BFGS: 181 09:37:54 -418.305028 127.266080 BFGS: 182 09:37:54 -418.923186 126.061634 BFGS: 183 09:37:54 -419.528724 124.749448 BFGS: 184 09:37:54 -420.128183 123.352830 BFGS: 185 09:37:54 -420.726082 121.872986 BFGS: 186 09:37:54 -421.326372 120.291735 BFGS: 187 09:37:54 -421.933187 118.581053 BFGS: 188 09:37:54 -422.550711 116.720339 BFGS: 189 09:37:54 -423.182227 114.713932 BFGS: 190 09:37:54 -423.828851 112.580587 BFGS: 191 09:37:54 -424.489932 110.333532 BFGS: 192 09:37:54 -425.164335 107.981775 BFGS: 193 09:37:54 -425.850659 105.533457 BFGS: 194 09:37:54 -426.547309 102.996092 BFGS: 195 09:37:54 -427.252532 100.377057 BFGS: 196 09:37:54 -427.964446 97.683731 BFGS: 197 09:37:54 -428.681078 94.923197 BFGS: 198 09:37:54 -429.400385 92.102826 BFGS: 199 09:37:54 -430.120277 89.230278 BFGS: 200 09:37:54 -430.838652 86.313325 BFGS: 201 09:37:54 -431.553416 83.360445 BFGS: 202 09:37:54 -432.262524 80.380289 BFGS: 203 09:37:54 -432.964007 77.382023 BFGS: 204 09:37:54 -433.656020 74.374783 BFGS: 205 09:37:54 -434.336864 71.367988 BFGS: 206 09:37:54 -435.005030 68.370626 BFGS: 207 09:37:54 -435.659222 65.392013 BFGS: 208 09:37:55 -436.298372 62.441558 BFGS: 209 09:37:55 -436.921640 59.529907 BFGS: 210 09:37:55 -437.528425 56.669439 BFGS: 211 09:37:55 -438.118353 53.875754 BFGS: 212 09:37:55 -438.691284 51.167788 BFGS: 213 09:37:55 -439.247289 48.568321 BFGS: 214 09:37:55 -439.786620 46.102658 BFGS: 215 09:37:55 -440.309653 43.796942 BFGS: 216 09:37:55 -440.816804 41.675488 BFGS: 217 09:37:55 -441.308405 39.758174 BFGS: 218 09:37:55 -441.784521 38.058848 BFGS: 219 09:37:55 -442.244724 36.584548 BFGS: 220 09:37:55 -442.687788 35.336581 BFGS: 221 09:37:55 -443.111051 34.313569 BFGS: 222 09:37:55 -443.506882 33.523526 BFGS: 223 09:37:55 -443.884137 32.918130 BFGS: 224 09:37:55 -444.249199 32.454073 BFGS: 225 09:37:55 -444.607199 32.104532 BFGS: 226 09:37:55 -444.961887 31.848996 BFGS: 227 09:37:55 -445.293645 31.682180 BFGS: 228 09:37:55 -445.582571 31.529081 BFGS: 229 09:37:55 -445.840356 31.374516 BFGS: 230 09:37:55 -446.083339 31.253909 BFGS: 231 09:37:55 -446.322404 31.189395 BFGS: 232 09:37:55 -446.581258 31.173942 BFGS: 233 09:37:55 -446.892628 31.193794 BFGS: 234 09:37:55 -447.300374 31.260128 BFGS: 235 09:37:55 -447.853788 31.409111 BFGS: 236 09:37:55 -448.550163 31.605017 BFGS: 237 09:37:55 -449.348887 33.046182 BFGS: 238 09:37:55 -450.244659 35.461643 BFGS: 239 09:37:55 -451.237667 37.568820 BFGS: 240 09:37:55 -452.332538 39.405206 BFGS: 241 09:37:55 -453.537174 40.979528 BFGS: 242 09:37:55 -454.864586 42.314607 BFGS: 243 09:37:55 -456.331865 43.424761 BFGS: 244 09:37:55 -457.956375 44.303799 BFGS: 245 09:37:55 -459.752812 44.926495 BFGS: 246 09:37:55 -461.740151 45.311029 BFGS: 247 09:37:55 -463.947359 45.488443 BFGS: 248 09:37:55 -466.453845 45.594479 BFGS: 249 09:37:55 -469.614407 46.597435 BFGS: 250 09:37:55 -473.773896 49.580573 BFGS: 251 09:37:55 -477.625888 51.137900 BFGS: 252 09:37:55 -481.393476 50.590349 BFGS: 253 09:37:55 -485.543990 49.882896 BFGS: 254 09:37:55 -489.949427 50.408095 BFGS: 255 09:37:55 -494.469822 52.015798 BFGS: 256 09:37:55 -499.114618 53.537945 BFGS: 257 09:37:55 -503.845110 54.457575 BFGS: 258 09:37:55 -508.241236 56.938436 BFGS: 259 09:37:55 -511.981396 59.332861 BFGS: 260 09:37:55 -515.632321 130.759660 BFGS: 261 09:37:55 -517.904483 139.477507 BFGS: 262 09:37:55 -519.932861 144.355461 BFGS: 263 09:37:55 -521.861549 151.878247 BFGS: 264 09:37:55 -523.589709 157.306290 BFGS: 265 09:37:55 -525.214851 164.588031 BFGS: 266 09:37:55 -526.673829 172.246366 BFGS: 267 09:37:55 -528.014736 187.062002 BFGS: 268 09:37:55 -530.094203 221.929172 BFGS: 269 09:37:55 -535.856058 371.393988 BFGS: 270 09:37:55 -538.735947 400.213990 BFGS: 271 09:37:55 -553.978003 531.349872 BFGS: 272 09:37:55 -571.832581 586.004146 BFGS: 273 09:37:55 -589.921189 574.910752 BFGS: 274 09:37:55 -602.310236 529.614665 BFGS: 275 09:37:55 -618.148708 436.052395 BFGS: 276 09:37:55 -639.482371 338.413820 BFGS: 277 09:37:55 -664.578725 265.849551 BFGS: 278 09:37:55 -678.991823 243.012472 BFGS: 279 09:37:55 -690.043177 231.685878 BFGS: 280 09:37:55 -699.011004 225.371711 BFGS: 281 09:37:55 -705.909145 223.521928 BFGS: 282 09:37:55 -710.684004 224.742686 BFGS: 283 09:37:55 -713.982881 223.760570 BFGS: 284 09:37:55 -716.409851 221.870642 BFGS: 285 09:37:55 -718.390740 219.145864 BFGS: 286 09:37:55 -720.171711 215.553956 BFGS: 287 09:37:55 -721.893635 210.950642 BFGS: 288 09:37:55 -723.660902 205.070523 BFGS: 289 09:37:55 -725.587565 197.493877 BFGS: 290 09:37:55 -727.861425 187.699481 BFGS: 291 09:37:55 -730.898158 175.570743 BFGS: 292 09:37:55 -733.603179 167.671177 BFGS: 293 09:37:55 -735.938909 163.047119 BFGS: 294 09:37:55 -738.091166 160.352300 BFGS: 295 09:37:55 -740.133010 158.845435 BFGS: 296 09:37:55 -742.105062 157.660863 BFGS: 297 09:37:55 -744.041808 155.646739 BFGS: 298 09:37:55 -745.882859 152.460637 BFGS: 299 09:37:55 -747.606815 148.626675 BFGS: 300 09:37:55 -749.313443 144.524513 BFGS: 301 09:37:55 -750.897549 140.816618 BFGS: 302 09:37:55 -752.378673 137.641433 BFGS: 303 09:37:55 -753.781664 134.958761 BFGS: 304 09:37:55 -755.127319 132.665527 BFGS: 305 09:37:55 -756.430690 130.654642 BFGS: 306 09:37:55 -757.702084 128.833615 BFGS: 307 09:37:55 -758.948386 127.129786 BFGS: 308 09:37:55 -760.174106 125.489835 BFGS: 309 09:37:55 -761.382119 123.877506 BFGS: 310 09:37:55 -762.574210 122.271676 BFGS: 311 09:37:55 -763.751485 120.661708 BFGS: 312 09:37:55 -764.914663 119.044723 BFGS: 313 09:37:55 -766.064277 117.421226 BFGS: 314 09:37:55 -767.200808 115.792377 BFGS: 315 09:37:55 -768.324728 114.158628 BFGS: 316 09:37:55 -769.436500 112.517203 BFGS: 317 09:37:55 -770.536546 110.862811 BFGS: 318 09:37:55 -771.625182 109.186167 BFGS: 319 09:37:55 -772.702552 107.475785 BFGS: 320 09:37:55 -773.768643 105.727218 BFGS: 321 09:37:55 -774.823381 103.938876 BFGS: 322 09:37:55 -775.866648 102.109861 BFGS: 323 09:37:55 -776.898301 100.240203 BFGS: 324 09:37:55 -777.918181 98.330594 BFGS: 325 09:37:55 -778.926124 96.381629 BFGS: 326 09:37:55 -779.921954 94.393365 BFGS: 327 09:37:55 -780.905496 92.366692 BFGS: 328 09:37:55 -781.876569 90.301762 BFGS: 329 09:37:55 -782.834986 88.199322 BFGS: 330 09:37:55 -783.780567 86.060120 BFGS: 331 09:37:55 -784.713132 83.884684 BFGS: 332 09:37:55 -785.632505 81.674340 BFGS: 333 09:37:55 -786.538522 79.429760 BFGS: 334 09:37:55 -787.431029 77.152397 BFGS: 335 09:37:55 -788.309886 74.843713 BFGS: 336 09:37:55 -789.174968 72.504953 BFGS: 337 09:37:55 -790.026175 70.138350 BFGS: 338 09:37:55 -790.863429 67.745466 BFGS: 339 09:37:56 -791.686675 65.328715 BFGS: 340 09:37:56 -792.495896 62.890717 BFGS: 341 09:37:56 -793.291104 60.433929 BFGS: 342 09:37:56 -794.072356 57.961967 BFGS: 343 09:37:56 -794.839751 55.477992 BFGS: 344 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-816.978737 61.833109 BFGS: 369 09:37:56 -817.604872 63.312730 BFGS: 370 09:37:56 -818.179046 64.527034 BFGS: 371 09:37:56 -818.714984 65.395188 BFGS: 372 09:37:56 -819.234533 65.859828 BFGS: 373 09:37:56 -819.768697 65.905033 BFGS: 374 09:37:56 -820.358857 65.565904 BFGS: 375 09:37:56 -821.059106 64.934812 BFGS: 376 09:37:56 -821.935792 64.190211 BFGS: 377 09:37:56 -823.059563 63.268618 BFGS: 378 09:37:56 -824.352413 62.440790 BFGS: 379 09:37:56 -826.842277 63.942634 BFGS: 380 09:37:56 -829.982992 67.442664 BFGS: 381 09:37:56 -832.740568 68.616684 BFGS: 382 09:37:56 -834.679080 67.379920 BFGS: 383 09:37:56 -835.913222 74.319425 BFGS: 384 09:37:56 -837.837644 78.296056 BFGS: 385 09:37:56 -842.948308 75.385019 BFGS: 386 09:37:56 -845.871620 57.825911 BFGS: 387 09:37:56 -847.416553 43.369723 BFGS: 388 09:37:56 -848.164905 42.183263 BFGS: 389 09:37:56 -850.736579 46.591356 BFGS: 390 09:37:56 -853.615645 53.194986 BFGS: 391 09:37:56 -855.805454 49.706962 BFGS: 392 09:37:56 -858.204154 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-1074.362345 88.987249 BFGS: 5050 09:38:48 -1075.950409 36.952442 BFGS: 5051 09:38:48 -1075.970078 33.213096 BFGS: 5052 09:38:48 -1076.003057 27.899890 BFGS: 5053 09:38:48 -1076.043274 21.551454 BFGS: 5054 09:38:48 -1076.055511 19.451683 BFGS: 5055 09:38:48 -1076.054663 19.729582 BFGS: 5056 09:38:48 -1076.051573 20.128586 BFGS: 5057 09:38:48 -1076.048309 20.432706 BFGS: 5058 09:38:48 -1076.045098 20.793881 BFGS: 5059 09:38:48 -1076.042108 21.251550 BFGS: 5060 09:38:48 -1076.039902 22.128919 BFGS: 5061 09:38:48 -1076.039189 23.337677 BFGS: 5062 09:38:48 -1076.041057 24.734614 BFGS: 5063 09:38:48 -1076.043065 24.839517 BFGS: 5064 09:38:48 -1076.042019 23.569265 BFGS: 5065 09:38:48 -1076.038958 22.795602 BFGS: 5066 09:38:48 -1076.035661 22.620158 BFGS: 5067 09:38:48 -1076.032357 22.549088 BFGS: 5068 09:38:48 -1076.029053 22.548394 BFGS: 5069 09:38:48 -1076.025748 22.648738 BFGS: 5070 09:38:48 -1076.022436 22.512492 BFGS: 5071 09:38:48 -1076.019125 22.484223 BFGS: 5072 09:38:48 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-1069.789760 13.568308 BFGS: 7051 09:39:10 -1069.786869 13.550625 BFGS: 7052 09:39:10 -1069.725120 24.337061 BFGS: 7053 09:39:10 -1069.781114 13.671060 BFGS: 7054 09:39:10 -1069.778231 13.703359 BFGS: 7055 09:39:10 -1069.775359 13.946851 BFGS: 7056 09:39:10 -1069.772490 13.822002 BFGS: 7057 09:39:10 -1069.769638 13.744377 BFGS: 7058 09:39:10 -1069.766777 13.751147 BFGS: 7059 09:39:10 -1069.763900 13.772822 BFGS: 7060 09:39:10 -1069.761023 13.889259 BFGS: 7061 09:39:10 -1069.758141 13.784224 BFGS: 7062 09:39:11 -1069.755259 13.773119 BFGS: 7063 09:39:11 -1069.752302 14.163908 BFGS: 7064 09:39:11 -1069.749496 13.757443 BFGS: 7065 09:39:11 -1069.746617 13.777596 BFGS: 7066 09:39:11 -1069.743736 13.887164 BFGS: 7067 09:39:11 -1069.740854 13.761510 BFGS: 7068 09:39:11 -1069.737973 13.753880 BFGS: 7069 09:39:11 -1069.733886 15.079184 BFGS: 7070 09:39:11 -1069.732207 13.728564 BFGS: 7071 09:39:11 -1069.729329 13.760541 BFGS: 7072 09:39:11 -1069.726449 13.813361 BFGS: 7073 09:39:11 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-1068.457492 12.343723 BFGS: 7511 09:39:16 -1068.454590 12.240319 BFGS: 7512 09:39:16 -1068.451689 12.236075 BFGS: 7513 09:39:16 -1068.431116 17.230336 BFGS: 7514 09:39:16 -1068.445883 12.211670 BFGS: 7515 09:39:16 -1068.442986 12.240557 BFGS: 7516 09:39:16 -1068.440086 12.281204 BFGS: 7517 09:39:16 -1068.437183 12.234514 BFGS: 7518 09:39:16 -1068.434278 12.206258 BFGS: 7519 09:39:16 -1068.431375 12.194202 BFGS: 7520 09:39:16 -1068.384328 19.394558 BFGS: 7521 09:39:16 -1068.423850 11.180235 BFGS: 7522 09:39:16 -1068.422370 12.551802 BFGS: 7523 09:39:16 -1068.419542 12.056263 BFGS: 7524 09:39:16 -1068.416646 12.167563 BFGS: 7525 09:39:16 -1068.413733 12.172150 BFGS: 7526 09:39:16 -1068.410800 12.370232 BFGS: 7527 09:39:16 -1068.407904 12.160121 BFGS: 7528 09:39:16 -1068.404991 12.168867 BFGS: 7529 09:39:16 -1068.402067 12.328563 BFGS: 7530 09:39:16 -1068.399161 12.160401 BFGS: 7531 09:39:16 -1068.396247 12.165496 BFGS: 7532 09:39:16 -1068.393302 12.399762 BFGS: 7533 09:39:16 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-1062.055016 20.542776 BFGS: 9765 09:39:41 -1062.052158 20.585260 BFGS: 9766 09:39:41 -1062.048147 21.381647 BFGS: 9767 09:39:41 -1062.046440 20.661944 BFGS: 9768 09:39:41 -1062.043582 20.701810 BFGS: 9769 09:39:41 -1062.040724 20.741378 BFGS: 9770 09:39:41 -1062.037866 20.749717 BFGS: 9771 09:39:41 -1062.035008 20.754315 BFGS: 9772 09:39:41 -1061.841265 30.014477 BFGS: 9773 09:39:41 -1062.024500 23.733168 BFGS: 9774 09:39:41 -1062.024677 21.354802 BFGS: 9775 09:39:41 -1062.022093 20.733004 BFGS: 9776 09:39:41 -1062.019301 20.591031 BFGS: 9777 09:39:41 -1062.016498 20.567048 BFGS: 9778 09:39:41 -1062.013695 20.495182 BFGS: 9779 09:39:41 -1062.010890 20.498474 BFGS: 9780 09:39:41 -1062.008113 20.342748 BFGS: 9781 09:39:41 -1062.005359 20.256043 BFGS: 9782 09:39:41 -1062.002806 20.021466 BFGS: 9783 09:39:41 -1062.000340 19.992827 BFGS: 9784 09:39:41 -1061.997768 20.333182 BFGS: 9785 09:39:41 -1061.994993 20.721219 BFGS: 9786 09:39:41 -1061.992144 20.879524 BFGS: 9787 09:39:41 -1061.989286 20.919821 BFGS: 9788 09:39:41 -1061.986428 20.922765 BFGS: 9789 09:39:41 -1061.983569 20.938018 BFGS: 9790 09:39:41 -1061.980696 20.736680 BFGS: 9791 09:39:41 -1061.977849 20.974314 BFGS: 9792 09:39:41 -1061.974989 20.983467 BFGS: 9793 09:39:41 -1061.972132 21.071191 BFGS: 9794 09:39:41 -1061.969276 21.030167 BFGS: 9795 09:39:41 -1061.966417 20.983936 BFGS: 9796 09:39:41 -1061.963558 21.038435 BFGS: 9797 09:39:41 -1061.960699 21.055805 BFGS: 9798 09:39:41 -1061.957840 21.033025 BFGS: 9799 09:39:41 -1061.954981 21.082637 BFGS: 9800 09:39:41 -1061.952122 21.097768 BFGS: 9801 09:39:41 -1061.948967 20.750957 BFGS: 9802 09:39:41 -1061.946403 21.132308 BFGS: 9803 09:39:41 -1061.943545 21.134338 BFGS: 9804 09:39:41 -1061.940687 21.129893 BFGS: 9805 09:39:41 -1061.937827 21.164573 BFGS: 9806 09:39:41 -1061.934967 21.187979 BFGS: 9807 09:39:41 -1061.932107 21.207872 BFGS: 9808 09:39:41 -1061.928712 20.811238 BFGS: 9809 09:39:41 -1061.926388 21.236489 BFGS: 9810 09:39:41 -1061.923530 21.237466 BFGS: 9811 09:39:41 -1061.920671 21.231731 BFGS: 9812 09:39:41 -1061.917811 21.265027 BFGS: 9813 09:39:41 -1061.914951 21.288989 BFGS: 9814 09:39:41 -1061.912091 21.309939 BFGS: 9815 09:39:41 -1061.909205 21.210133 BFGS: 9816 09:39:41 -1061.906372 21.333856 BFGS: 9817 09:39:41 -1061.903513 21.339251 BFGS: 9818 09:39:41 -1061.900654 21.320770 BFGS: 9819 09:39:41 -1061.897793 21.369747 BFGS: 9820 09:39:41 -1061.894933 21.385758 BFGS: 9821 09:39:41 -1061.892047 21.275440 BFGS: 9822 09:39:41 -1061.889213 21.417922 BFGS: 9823 09:39:41 -1061.886354 21.423496 BFGS: 9824 09:39:41 -1061.883495 21.408443 BFGS: 9825 09:39:41 -1061.880634 21.455254 BFGS: 9826 09:39:41 -1061.877774 21.472238 BFGS: 9827 09:39:41 -1061.874905 21.407345 BFGS: 9828 09:39:41 -1061.872053 21.503012 BFGS: 9829 09:39:41 -1061.869194 21.511241 BFGS: 9830 09:39:41 -1061.866332 21.481503 BFGS: 9831 09:39:42 -1061.863473 21.543905 BFGS: 9832 09:39:42 -1061.860612 21.556409 BFGS: 9833 09:39:42 -1061.857703 21.408395 BFGS: 9834 09:39:42 -1061.854891 21.590892 BFGS: 9835 09:39:42 -1061.852032 21.595249 BFGS: 9836 09:39:42 -1061.849172 21.585000 BFGS: 9837 09:39:42 -1061.846310 21.626658 BFGS: 9838 09:39:42 -1061.843449 21.645815 BFGS: 9839 09:39:42 -1061.840590 21.633696 BFGS: 9840 09:39:42 -1061.837729 21.669851 BFGS: 9841 09:39:42 -1061.834867 21.690193 BFGS: 9842 09:39:42 -1061.832008 21.691453 BFGS: 9843 09:39:42 -1061.829147 21.705504 BFGS: 9844 09:39:42 -1061.826286 21.694634 BFGS: 9845 09:39:42 -1061.823424 21.745849 BFGS: 9846 09:39:42 -1061.820563 21.759932 BFGS: 9847 09:39:42 -1060.876666 55.507888 BFGS: 9848 09:39:42 -1061.814840 21.792794 BFGS: 9849 09:39:42 -1061.811981 21.792050 BFGS: 9850 09:39:42 -1061.809120 21.781035 BFGS: 9851 09:39:42 -1061.806259 21.826142 BFGS: 9852 09:39:42 -1061.803397 21.845958 BFGS: 9853 09:39:42 -1061.800537 21.835396 BFGS: 9854 09:39:42 -1061.797675 21.871957 BFGS: 9855 09:39:42 -1061.794813 21.891569 BFGS: 9856 09:39:42 -1061.791953 21.885788 BFGS: 9857 09:39:42 -1061.789092 21.912542 BFGS: 9858 09:39:42 -1061.786229 21.935464 BFGS: 9859 09:39:42 -1061.783366 21.966456 BFGS: 9860 09:39:42 -1061.780506 21.962109 BFGS: 9861 09:39:42 -1061.777632 21.922280 BFGS: 9862 09:39:42 -1061.774783 21.988217 BFGS: 9863 09:39:42 -1061.771922 21.996041 BFGS: 9864 09:39:42 -1061.769060 21.976884 BFGS: 9865 09:39:42 -1061.766199 22.033416 BFGS: 9866 09:39:42 -1061.763337 22.045916 BFGS: 9867 09:39:42 -1061.760268 21.764825 BFGS: 9868 09:39:42 -1061.757613 22.081094 BFGS: 9869 09:39:42 -1061.754752 22.083742 BFGS: 9870 09:39:42 -1061.751891 22.079986 BFGS: 9871 09:39:42 -1061.749028 22.114553 BFGS: 9872 09:39:42 -1061.746165 22.137122 BFGS: 9873 09:39:42 -1061.743304 22.158083 BFGS: 9874 09:39:42 -1061.740427 22.057688 BFGS: 9875 09:39:42 -1061.737579 22.179876 BFGS: 9876 09:39:42 -1061.734718 22.187198 BFGS: 9877 09:39:42 -1061.731856 22.168040 BFGS: 9878 09:39:42 -1061.728993 22.219596 BFGS: 9879 09:39:42 -1061.726131 22.234761 BFGS: 9880 09:39:42 -1061.722955 21.887595 BFGS: 9881 09:39:42 -1061.720405 22.268946 BFGS: 9882 09:39:42 -1061.717544 22.271546 BFGS: 9883 09:39:42 -1061.714682 22.268267 BFGS: 9884 09:39:42 -1061.711819 22.301983 BFGS: 9885 09:39:42 -1061.708956 22.325259 BFGS: 9886 09:39:42 -1061.706093 22.347079 BFGS: 9887 09:39:42 -1061.700487 21.633861 BFGS: 9888 09:39:42 -1061.700368 22.377873 BFGS: 9889 09:39:42 -1061.697506 22.379494 BFGS: 9890 09:39:42 -1061.694644 22.374122 BFGS: 9891 09:39:42 -1061.691781 22.404029 BFGS: 9892 09:39:42 -1061.688917 22.428448 BFGS: 9893 09:39:42 -1061.686053 22.452023 BFGS: 9894 09:39:42 -1061.683193 22.451117 BFGS: 9895 09:39:42 -1061.680330 22.461967 BFGS: 9896 09:39:42 -1061.677467 22.449834 BFGS: 9897 09:39:42 -1061.674603 22.494784 BFGS: 9898 09:39:42 -1061.671740 22.510551 BFGS: 9899 09:39:42 -1061.668837 22.383693 BFGS: 9900 09:39:42 -1061.666013 22.542192 BFGS: 9901 09:39:42 -1061.663151 22.547470 BFGS: 9902 09:39:42 -1061.660288 22.536707 BFGS: 9903 09:39:42 -1061.657424 22.579128 BFGS: 9904 09:39:42 -1061.654561 22.597426 BFGS: 9905 09:39:42 -1061.651697 22.575820 BFGS: 9906 09:39:42 -1061.648834 22.624331 BFGS: 9907 09:39:42 -1061.645971 22.638947 BFGS: 9908 09:39:42 -1061.634801 20.932802 BFGS: 9909 09:39:42 -1061.640243 22.674241 BFGS: 9910 09:39:42 -1061.637381 22.675634 BFGS: 9911 09:39:42 -1061.634518 22.674988 BFGS: 9912 09:39:42 -1061.631653 22.705637 BFGS: 9913 09:39:42 -1061.628789 22.731029 BFGS: 9914 09:39:42 -1061.625924 22.758535 BFGS: 9915 09:39:42 -1061.623062 22.765511 BFGS: 9916 09:39:42 -1061.620199 22.741959 BFGS: 9917 09:39:42 -1061.617334 22.780703 BFGS: 9918 09:39:42 -1061.614470 22.800395 BFGS: 9919 09:39:42 -1061.611607 22.801480 BFGS: 9920 09:39:42 -1061.608743 22.819564 BFGS: 9921 09:39:43 -1061.605878 22.837217 BFGS: 9922 09:39:43 -1061.603013 22.871538 BFGS: 9923 09:39:43 -1061.600046 23.308664 BFGS: 9924 09:39:43 -1061.597276 22.719798 BFGS: 9925 09:39:43 -1061.594422 22.900843 BFGS: 9926 09:39:43 -1061.591556 22.929014 BFGS: 9927 09:39:43 -1061.588691 22.954197 BFGS: 9928 09:39:43 -1061.585829 22.957962 BFGS: 9929 09:39:43 -1061.582966 22.932704 BFGS: 9930 09:39:43 -1061.580101 22.967424 BFGS: 9931 09:39:43 -1061.577236 22.989224 BFGS: 9932 09:39:43 -1061.574372 23.005565 BFGS: 9933 09:39:43 -1061.571506 22.967468 BFGS: 9934 09:39:43 -1061.568643 23.031877 BFGS: 9935 09:39:43 -1061.565778 23.042929 BFGS: 9936 09:39:43 -1061.562903 22.970582 BFGS: 9937 09:39:43 -1061.560049 23.076710 BFGS: 9938 09:39:43 -1061.557185 23.084262 BFGS: 9939 09:39:43 -1061.554320 23.064049 BFGS: 9940 09:39:43 -1061.551455 23.116782 BFGS: 9941 09:39:43 -1061.548590 23.131313 BFGS: 9942 09:39:43 -1047.748592 437.519708 BFGS: 9943 09:39:43 -1061.542859 23.130093 BFGS: 9944 09:39:43 -1061.539994 23.135983 BFGS: 9945 09:39:43 -1061.537112 23.059613 BFGS: 9946 09:39:43 -1061.534265 23.197522 BFGS: 9947 09:39:43 -1061.531401 23.211856 BFGS: 9948 09:39:43 -1061.528536 23.199745 BFGS: 9949 09:39:43 -1061.525670 23.247713 BFGS: 9950 09:39:43 -1061.522805 23.263056 BFGS: 9951 09:39:43 -1061.518942 22.663761 BFGS: 9952 09:39:43 -1061.517074 23.297466 BFGS: 9953 09:39:43 -1061.514210 23.299850 BFGS: 9954 09:39:43 -1061.511345 23.298720 BFGS: 9955 09:39:43 -1061.508479 23.329792 BFGS: 9956 09:39:43 -1061.505613 23.354293 BFGS: 9957 09:39:43 -1061.502746 23.379575 BFGS: 9958 09:39:43 -1061.499883 23.372521 BFGS: 9959 09:39:43 -1061.497017 23.389680 BFGS: 9960 09:39:43 -1061.494150 23.362800 BFGS: 9961 09:39:43 -1061.491284 23.416103 BFGS: 9962 09:39:43 -1061.488417 23.507373 BFGS: 9963 09:39:43 -1061.485551 23.501039 BFGS: 9964 09:39:43 -1061.482675 23.246532 BFGS: 9965 09:39:43 -1061.479821 23.469405 BFGS: 9966 09:39:43 -1061.476955 23.480589 BFGS: 9967 09:39:43 -1061.473267 22.892774 BFGS: 9968 09:39:43 -1061.471224 23.521005 BFGS: 9969 09:39:43 -1061.468359 23.528850 BFGS: 9970 09:39:43 -1061.465494 23.531915 BFGS: 9971 09:39:43 -1061.462627 23.562506 BFGS: 9972 09:39:43 -1061.459760 23.586758 BFGS: 9973 09:39:43 -1061.456893 23.610572 BFGS: 9974 09:39:43 -1061.454028 23.592479 BFGS: 9975 09:39:43 -1061.451162 23.627774 BFGS: 9976 09:39:43 -1061.448296 23.642989 BFGS: 9977 09:39:43 -1061.445409 23.548940 BFGS: 9978 09:39:43 -1061.442563 23.673765 BFGS: 9979 09:39:43 -1061.439697 23.680055 BFGS: 9980 09:39:43 -1061.436831 23.666216 BFGS: 9981 09:39:43 -1061.433964 23.711933 BFGS: 9982 09:39:43 -1061.431097 23.728426 BFGS: 9983 09:39:43 -1061.428214 23.647405 BFGS: 9984 09:39:43 -1061.425364 23.760405 BFGS: 9985 09:39:43 -1061.422498 23.767679 BFGS: 9986 09:39:43 -1061.419631 23.752060 BFGS: 9987 09:39:43 -1061.416764 23.799768 BFGS: 9988 09:39:43 -1061.413897 23.815472 BFGS: 9989 09:39:43 -1061.410954 23.647766 BFGS: 9990 09:39:43 -1061.408163 23.848879 BFGS: 9991 09:39:43 -1061.405297 23.853715 BFGS: 9992 09:39:43 -1061.402431 23.847769 BFGS: 9993 09:39:43 -1061.399563 23.884817 BFGS: 9994 09:39:43 -1061.396696 23.904965 BFGS: 9995 09:39:43 -1061.393830 23.909824 BFGS: 9996 09:39:43 -1061.390963 23.922039 BFGS: 9997 09:39:43 -1061.388091 23.885866 BFGS: 9998 09:39:43 -1061.385227 23.964792 BFGS: 9999 09:39:43 -1061.382361 23.973095 BFGS: 10000 09:39:43 -1061.379493 23.947187 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 48.67428485497349 eV/Angstrom Maximum stress component: 9.664605708187908 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 = [[6.70520773e-02 7.07281942e-24 1.91525277e-01] [9.32947923e-01 0.00000000e+00 8.08474723e-01] [5.67052077e-01 5.00000000e-01 1.91525277e-01] [4.32947923e-01 5.00000000e-01 8.08474723e-01] [5.91474149e-01 0.00000000e+00 4.53888617e-01] [4.08525851e-01 4.63784184e-25 5.46111383e-01] [9.14741493e-02 5.00000000e-01 4.53888617e-01] [9.08525851e-01 5.00000000e-01 5.46111383e-01] [1.36947210e-01 0.00000000e+00 9.45023328e-01] [8.63052790e-01 0.00000000e+00 5.49766724e-02] [6.36947210e-01 5.00000000e-01 9.45023328e-01] [3.63052790e-01 5.00000000e-01 5.49766724e-02] [7.91276692e-01 1.58510441e-30 3.05861130e-01] [2.08723308e-01 1.28150333e-29 6.94138870e-01] [2.91276692e-01 5.00000000e-01 3.05861130e-01] [7.08723308e-01 5.00000000e-01 6.94138870e-01]] cellpar = Cell([[3.451285836982955, 3.160424419221391e-16, -1.4713795664065723], [2.77380395776191e-17, 0.8840468904308896, 1.5385332019803177e-17], [0.601682721170945, 7.123372715712222e-17, 3.0924432138929583]]) forces = [[-7.81251234e+00 -8.75827027e-16 -2.99626710e+01] [ 7.81251234e+00 8.75827027e-16 2.99626710e+01] [-7.81251234e+00 -8.75827027e-16 -2.99626710e+01] [ 7.81251234e+00 8.75827027e-16 2.99626710e+01] [ 2.02281943e+01 1.95358964e-15 1.23890194e+01] [-2.02281943e+01 -1.95358964e-15 -1.23890194e+01] [ 2.02281943e+01 1.95358964e-15 1.23890194e+01] [-2.02281943e+01 -1.95358964e-15 -1.23890194e+01] [-4.86742849e+01 -4.50574594e-15 1.06799633e+01] [ 4.86742849e+01 4.50574594e-15 -1.06799633e+01] [-4.86742849e+01 -4.50574594e-15 1.06799633e+01] [ 4.86742849e+01 4.50574594e-15 -1.06799633e+01] [ 6.55375511e-01 -4.19718083e-17 -2.14459042e+01] [-6.55375511e-01 4.19718083e-17 2.14459042e+01] [ 6.55375511e-01 -4.19718083e-17 -2.14459042e+01] [-6.55375511e-01 4.19718083e-17 2.14459042e+01]] stress = [-1.84507804e+00 -4.32762731e+00 6.07170771e+00 2.63595713e-15 -9.66460571e+00 -3.43792329e-15] energy per atom = -66.33621829503662 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0