element(s): ['C', 'Si'] AFLOW prototype label: AB_hR22_160_11a_11a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16', 'x17', 'x18', 'x19', 'x20', 'x21', 'x22'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0943658', '26.986364', '0.71966764', '0.41660922', '0.11365575', '0.47724741', '0.84087893', '0.20460032', '0.90148741', '0.59842666', '0.29547118', '0.65902784', '0.022779399', '0.63632199', '0.27268234', '0.57569827', '0.87878814', '0.18181002', '0.81812289', '0.45452238', '0.09086449', '0.3938832', '0.69697081', '0.99995706'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.71966764] [0. 0. 0.41660922] [0. 0. 0.11365575] [0. 0. 0.47724741] [0. 0. 0.84087893] [0. 0. 0.20460032] [0. 0. 0.90148741] [0. 0. 0.59842666] [0. 0. 0.29547118] [0. 0. 0.65902784] [0. 0. 0.0227794 ] [0. 0. 0.63632199] [0. 0. 0.27268234] [0. 0. 0.57569827] [0. 0. 0.87878814] [0. 0. 0.18181002] [0. 0. 0.81812289] [0. 0. 0.45452238] [0. 0. 0.09086449] [0. 0. 0.3938832 ] [0. 0. 0.69697081] [0. 0. 0.99995706]] spacegroup = 160 cell = [[3.0944, 0, 0], [-1.5472, 2.6798290094706, 0], [0, 0, 83.5057]] ========================================= Step Time Energy fmax BFGS: 0 10:42:01 -152.164152 21.481519 BFGS: 1 10:42:02 -155.441527 21.586743 BFGS: 2 10:42:02 -158.509555 21.258634 BFGS: 3 10:42:02 -161.580047 20.990283 BFGS: 4 10:42:02 -164.640258 20.738581 BFGS: 5 10:42:02 -167.669518 20.466697 BFGS: 6 10:42:03 -170.667948 20.212083 BFGS: 7 10:42:03 -173.621878 19.959200 BFGS: 8 10:42:03 -176.538893 19.705133 BFGS: 9 10:42:03 -179.412787 19.451910 BFGS: 10 10:42:03 -182.242588 19.219846 BFGS: 11 10:42:03 -185.036391 18.949787 BFGS: 12 10:42:03 -187.789682 18.726085 BFGS: 13 10:42:03 -190.503809 18.479904 BFGS: 14 10:42:03 -193.177474 18.248743 BFGS: 15 10:42:03 -195.813257 18.010691 BFGS: 16 10:42:03 -198.412907 17.782680 BFGS: 17 10:42:03 -200.975326 17.554863 BFGS: 18 10:42:03 -203.500423 17.324929 BFGS: 19 10:42:03 -205.990778 17.122691 BFGS: 20 10:42:03 -208.446764 16.932779 BFGS: 21 10:42:03 -210.866165 16.744559 BFGS: 22 10:42:03 -213.250312 16.556157 BFGS: 23 10:42:04 -215.603799 16.372857 BFGS: 24 10:42:04 -217.922027 16.189799 BFGS: 25 10:42:04 -220.206251 16.008134 BFGS: 26 10:42:04 -222.459027 15.830754 BFGS: 27 10:42:04 -224.679773 15.652527 BFGS: 28 10:42:04 -226.868306 15.477897 BFGS: 29 10:42:04 -229.025056 15.304196 BFGS: 30 10:42:04 -231.151627 15.132181 BFGS: 31 10:42:04 -233.248926 14.961435 BFGS: 32 10:42:04 -235.317936 14.792022 BFGS: 33 10:42:04 -237.359787 14.623975 BFGS: 34 10:42:04 -239.376317 14.456514 BFGS: 35 10:42:04 -241.368835 14.290712 BFGS: 36 10:42:04 -243.336207 14.125062 BFGS: 37 10:42:04 -245.279225 13.962112 BFGS: 38 10:42:04 -247.197437 13.797957 BFGS: 39 10:42:04 -249.092092 13.638750 BFGS: 40 10:42:05 -250.962906 13.476766 BFGS: 41 10:42:05 -252.810291 13.319138 BFGS: 42 10:42:05 -254.633936 13.161026 BFGS: 43 10:42:05 -256.434343 13.005109 BFGS: 44 10:42:05 -258.211624 12.850026 BFGS: 45 10:42:05 -259.966059 12.696478 BFGS: 46 10:42:05 -261.697817 12.544004 BFGS: 47 10:42:05 -263.407152 12.393012 BFGS: 48 10:42:05 -265.094210 12.242963 BFGS: 49 10:42:05 -266.759312 12.094596 BFGS: 50 10:42:05 -268.402646 11.946894 BFGS: 51 10:42:05 -270.024595 11.800992 BFGS: 52 10:42:05 -271.625123 11.655803 BFGS: 53 10:42:06 -273.204475 11.512154 BFGS: 54 10:42:06 -274.762784 11.369486 BFGS: 55 10:42:06 -276.300291 11.228127 BFGS: 56 10:42:06 -277.817174 11.087870 BFGS: 57 10:42:06 -279.313641 10.948816 BFGS: 58 10:42:06 -280.789878 10.810895 BFGS: 59 10:42:06 -282.246082 10.674130 BFGS: 60 10:42:06 -283.682439 10.538493 BFGS: 61 10:42:06 -285.099140 10.403984 BFGS: 62 10:42:06 -286.496368 10.270588 BFGS: 63 10:42:06 -287.874311 10.138300 BFGS: 64 10:42:06 -289.233149 10.007108 BFGS: 65 10:42:06 -290.573232 9.880193 BFGS: 66 10:42:06 -291.897460 9.761274 BFGS: 67 10:42:06 -293.214762 9.712277 BFGS: 68 10:42:06 -294.536019 9.720067 BFGS: 69 10:42:06 -295.867757 9.732143 BFGS: 70 10:42:06 -297.233986 9.752151 BFGS: 71 10:42:06 -298.698353 9.786868 BFGS: 72 10:42:06 -300.372194 9.840164 BFGS: 73 10:42:07 -302.193341 9.891750 BFGS: 74 10:42:07 -304.256880 10.083284 BFGS: 75 10:42:07 -306.450117 10.313115 BFGS: 76 10:42:07 -308.491047 10.375968 BFGS: 77 10:42:07 -310.223741 10.251738 BFGS: 78 10:42:07 -311.762599 10.071583 BFGS: 79 10:42:07 -313.211705 9.902691 BFGS: 80 10:42:07 -314.608615 9.886992 BFGS: 81 10:42:07 -315.969111 9.874656 BFGS: 82 10:42:07 -317.302570 9.866725 BFGS: 83 10:42:07 -318.616075 9.861032 BFGS: 84 10:42:07 -319.916262 9.857177 BFGS: 85 10:42:07 -321.210038 9.854412 BFGS: 86 10:42:07 -322.502917 9.851469 BFGS: 87 10:42:08 -323.795562 9.847392 BFGS: 88 10:42:08 -325.087384 9.842351 BFGS: 89 10:42:08 -326.377559 9.836478 BFGS: 90 10:42:08 -327.665221 9.829953 BFGS: 91 10:42:08 -328.949632 9.823009 BFGS: 92 10:42:08 -330.230470 9.815892 BFGS: 93 10:42:08 -331.508130 9.808766 BFGS: 94 10:42:08 -332.783733 9.801584 BFGS: 95 10:42:08 -334.058530 9.794058 BFGS: 96 10:42:08 -335.333168 9.785853 BFGS: 97 10:42:08 -336.607738 9.776814 BFGS: 98 10:42:08 -337.882117 9.766908 BFGS: 99 10:42:09 -339.156072 9.756132 BFGS: 100 10:42:09 -340.429284 9.744490 BFGS: 101 10:42:09 -341.701353 9.731990 BFGS: 102 10:42:09 -342.971802 9.718641 BFGS: 103 10:42:09 -344.240074 9.704450 BFGS: 104 10:42:09 -345.505534 9.689425 BFGS: 105 10:42:09 -346.767472 9.673573 BFGS: 106 10:42:09 -348.025104 9.656895 BFGS: 107 10:42:09 -349.277579 9.639392 BFGS: 108 10:42:09 -350.523991 9.621061 BFGS: 109 10:42:09 -351.763390 9.601894 BFGS: 110 10:42:09 -352.994802 9.581878 BFGS: 111 10:42:09 -354.217247 9.560997 BFGS: 112 10:42:09 -355.429764 9.539229 BFGS: 113 10:42:10 -356.631434 9.516547 BFGS: 114 10:42:10 -357.821404 9.492920 BFGS: 115 10:42:10 -358.998909 9.468311 BFGS: 116 10:42:10 -360.163290 9.442680 BFGS: 117 10:42:10 -361.314006 9.415981 BFGS: 118 10:42:10 -362.450643 9.388166 BFGS: 119 10:42:10 -363.572926 9.359627 BFGS: 120 10:42:10 -364.681530 9.332479 BFGS: 121 10:42:10 -365.780122 9.305835 BFGS: 122 10:42:10 -366.872295 9.280937 BFGS: 123 10:42:10 -367.963486 9.257803 BFGS: 124 10:42:10 -369.055847 9.233972 BFGS: 125 10:42:10 -370.148229 9.208076 BFGS: 126 10:42:10 -371.239983 9.180061 BFGS: 127 10:42:10 -372.330447 9.149857 BFGS: 128 10:42:10 -373.418923 9.117371 BFGS: 129 10:42:10 -374.504703 9.082491 BFGS: 130 10:42:10 -375.587122 9.045063 BFGS: 131 10:42:10 -376.665757 9.005152 BFGS: 132 10:42:10 -377.740707 8.964322 BFGS: 133 10:42:10 -378.812852 8.921783 BFGS: 134 10:42:10 -379.883061 8.877530 BFGS: 135 10:42:10 -380.952763 8.831358 BFGS: 136 10:42:10 -382.022823 8.782902 BFGS: 137 10:42:10 -383.093304 8.731785 BFGS: 138 10:42:10 -384.163879 8.677769 BFGS: 139 10:42:11 -385.234052 8.620696 BFGS: 140 10:42:11 -386.303177 8.560425 BFGS: 141 10:42:11 -387.370453 8.496816 BFGS: 142 10:42:11 -388.434907 8.429720 BFGS: 143 10:42:11 -389.495379 8.358975 BFGS: 144 10:42:11 -390.550510 8.284409 BFGS: 145 10:42:11 -391.598748 8.205835 BFGS: 146 10:42:11 -392.638355 8.123061 BFGS: 147 10:42:11 -393.667445 8.035889 BFGS: 148 10:42:11 -394.684039 7.944129 BFGS: 149 10:42:11 -395.686127 7.847600 BFGS: 150 10:42:11 -396.671756 7.746141 BFGS: 151 10:42:11 -397.639107 7.639619 BFGS: 152 10:42:11 -398.586563 7.527928 BFGS: 153 10:42:11 -399.512767 7.410998 BFGS: 154 10:42:11 -400.416641 7.288786 BFGS: 155 10:42:11 -401.297397 7.161277 BFGS: 156 10:42:11 -402.154663 7.030816 BFGS: 157 10:42:11 -402.989564 6.897551 BFGS: 158 10:42:11 -403.803443 6.759137 BFGS: 159 10:42:12 -404.596015 6.614624 BFGS: 160 10:42:12 -405.366472 6.464189 BFGS: 161 10:42:12 -406.114080 6.307940 BFGS: 162 10:42:12 -406.838337 6.145957 BFGS: 163 10:42:12 -407.538857 5.978341 BFGS: 164 10:42:12 -408.215440 5.805200 BFGS: 165 10:42:12 -408.867937 5.626662 BFGS: 166 10:42:12 -409.496328 5.442857 BFGS: 167 10:42:12 -410.100580 5.253933 BFGS: 168 10:42:12 -410.680758 5.060035 BFGS: 169 10:42:12 -411.236858 4.861330 BFGS: 170 10:42:12 -411.768979 4.657973 BFGS: 171 10:42:12 -412.277096 4.450149 BFGS: 172 10:42:12 -412.761321 4.238022 BFGS: 173 10:42:12 -413.221583 4.048049 BFGS: 174 10:42:12 -413.658017 3.940580 BFGS: 175 10:42:12 -414.070481 3.834239 BFGS: 176 10:42:13 -414.459169 3.724837 BFGS: 177 10:42:13 -414.823846 3.619451 BFGS: 178 10:42:13 -415.164819 3.509028 BFGS: 179 10:42:13 -415.481719 3.407466 BFGS: 180 10:42:13 -415.775050 3.296000 BFGS: 181 10:42:13 -416.044251 3.201953 BFGS: 182 10:42:13 -416.290117 3.088458 BFGS: 183 10:42:13 -416.511874 3.005716 BFGS: 184 10:42:13 -416.710625 2.890879 BFGS: 185 10:42:13 -416.885572 2.818914 BFGS: 186 10:42:13 -417.037888 2.710235 BFGS: 187 10:42:13 -417.167164 2.644253 BFGS: 188 10:42:13 -417.274485 2.550031 BFGS: 189 10:42:13 -417.360196 2.491782 BFGS: 190 10:42:13 -417.425717 2.415630 BFGS: 191 10:42:13 -417.472861 2.376908 BFGS: 192 10:42:14 -417.505231 2.325755 BFGS: 193 10:42:14 -417.528646 2.340570 BFGS: 194 10:42:14 -417.571308 2.333064 BFGS: 195 10:42:14 -417.634434 2.428869 BFGS: 196 10:42:14 -417.693524 2.481929 BFGS: 197 10:42:14 -417.747655 2.565775 BFGS: 198 10:42:14 -417.779638 2.548169 BFGS: 199 10:42:14 -417.795423 2.593246 BFGS: 200 10:42:14 -417.819162 2.474058 BFGS: 201 10:42:14 -417.863399 2.135952 BFGS: 202 10:42:14 -417.896330 1.692145 BFGS: 203 10:42:14 -417.918676 1.357927 BFGS: 204 10:42:14 -417.940072 1.231801 BFGS: 205 10:42:14 -417.971011 1.202730 BFGS: 206 10:42:14 -418.010766 1.273253 BFGS: 207 10:42:14 -418.050953 1.357049 BFGS: 208 10:42:14 -418.089759 1.533020 BFGS: 209 10:42:14 -418.121713 1.624689 BFGS: 210 10:42:14 -418.152485 1.667576 BFGS: 211 10:42:14 -418.204634 1.533805 BFGS: 212 10:42:14 -418.254781 1.285820 BFGS: 213 10:42:14 -418.305678 1.281720 BFGS: 214 10:42:14 -418.353358 1.165786 BFGS: 215 10:42:14 -418.388798 1.020995 BFGS: 216 10:42:14 -418.400730 0.963224 BFGS: 217 10:42:14 -418.412480 0.931755 BFGS: 218 10:42:14 -418.420991 0.954183 BFGS: 219 10:42:15 -418.436387 1.049960 BFGS: 220 10:42:15 -418.454953 1.201807 BFGS: 221 10:42:15 -418.474978 1.370921 BFGS: 222 10:42:15 -418.489419 1.451888 BFGS: 223 10:42:15 -418.500339 1.445504 BFGS: 224 10:42:15 -418.513476 1.374513 BFGS: 225 10:42:15 -418.531761 1.238363 BFGS: 226 10:42:15 -418.554137 1.362110 BFGS: 227 10:42:15 -418.578287 1.359123 BFGS: 228 10:42:15 -418.605635 1.164421 BFGS: 229 10:42:15 -418.630742 0.948435 BFGS: 230 10:42:15 -418.654792 0.901961 BFGS: 231 10:42:15 -418.679682 0.970354 BFGS: 232 10:42:15 -418.719699 1.024974 BFGS: 233 10:42:15 -418.783542 1.053121 BFGS: 234 10:42:15 -418.883172 1.048199 BFGS: 235 10:42:15 -419.037543 1.186593 BFGS: 236 10:42:15 -419.270806 1.544745 BFGS: 237 10:42:15 -419.603160 1.838635 BFGS: 238 10:42:15 -420.034689 2.181756 BFGS: 239 10:42:15 -420.540332 2.358056 BFGS: 240 10:42:15 -421.115565 2.412009 BFGS: 241 10:42:15 -421.730677 2.419085 BFGS: 242 10:42:15 -422.349693 2.412861 BFGS: 243 10:42:15 -422.909268 2.409564 BFGS: 244 10:42:15 -423.380275 2.408040 BFGS: 245 10:42:15 -423.768211 2.409576 BFGS: 246 10:42:15 -424.083551 2.415389 BFGS: 247 10:42:15 -424.338641 2.426126 BFGS: 248 10:42:15 -424.545824 2.441750 BFGS: 249 10:42:15 -424.716341 2.461671 BFGS: 250 10:42:15 -424.859661 2.484847 BFGS: 251 10:42:15 -424.983241 2.509886 BFGS: 252 10:42:15 -425.092649 2.535153 BFGS: 253 10:42:15 -425.191889 2.558887 BFGS: 254 10:42:15 -425.281153 2.579300 BFGS: 255 10:42:15 -425.345835 2.572902 BFGS: 256 10:42:15 -425.405304 2.562949 BFGS: 257 10:42:15 -425.463243 2.385973 BFGS: 258 10:42:15 -425.516655 2.028726 BFGS: 259 10:42:15 -425.568866 1.690808 BFGS: 260 10:42:15 -425.621133 1.357602 BFGS: 261 10:42:15 -425.699973 1.320302 BFGS: 262 10:42:15 -425.814385 1.286397 BFGS: 263 10:42:15 -425.986248 1.210626 BFGS: 264 10:42:16 -426.245869 1.278311 BFGS: 265 10:42:16 -426.626516 1.662436 BFGS: 266 10:42:16 -427.170383 2.013442 BFGS: 267 10:42:16 -427.854950 2.208695 BFGS: 268 10:42:16 -428.562158 2.759185 BFGS: 269 10:42:16 -429.129752 2.885787 BFGS: 270 10:42:16 -429.644262 2.910520 BFGS: 271 10:42:16 -430.021700 2.928901 BFGS: 272 10:42:16 -430.272274 2.953196 BFGS: 273 10:42:16 -430.441521 2.984460 BFGS: 274 10:42:16 -430.566882 3.014032 BFGS: 275 10:42:16 -430.669396 3.035837 BFGS: 276 10:42:16 -430.760133 3.046309 BFGS: 277 10:42:16 -430.844951 3.044382 BFGS: 278 10:42:16 -430.927079 3.030337 BFGS: 279 10:42:16 -431.008337 3.005187 BFGS: 280 10:42:16 -431.089759 2.970175 BFGS: 281 10:42:16 -431.171911 2.926546 BFGS: 282 10:42:16 -431.255072 2.875423 BFGS: 283 10:42:16 -431.339338 2.817780 BFGS: 284 10:42:16 -431.424682 2.754447 BFGS: 285 10:42:16 -431.510997 2.686127 BFGS: 286 10:42:16 -431.598119 2.613430 BFGS: 287 10:42:16 -431.681590 2.536891 BFGS: 288 10:42:16 -431.754918 2.338057 BFGS: 289 10:42:16 -431.840459 2.196315 BFGS: 290 10:42:16 -431.929140 2.359533 BFGS: 291 10:42:16 -432.013679 2.472024 BFGS: 292 10:42:16 -432.100237 2.575876 BFGS: 293 10:42:16 -432.193281 2.638300 BFGS: 294 10:42:16 -432.294170 2.670589 BFGS: 295 10:42:16 -432.390847 2.667534 BFGS: 296 10:42:16 -432.510849 2.553233 BFGS: 297 10:42:16 -432.636054 2.378239 BFGS: 298 10:42:16 -432.751649 2.184359 BFGS: 299 10:42:16 -432.860701 1.967660 BFGS: 300 10:42:16 -432.966932 1.743765 BFGS: 301 10:42:16 -433.066176 1.888546 BFGS: 302 10:42:16 -433.194254 2.021362 BFGS: 303 10:42:16 -433.392933 2.175052 BFGS: 304 10:42:16 -433.681735 2.322066 BFGS: 305 10:42:16 -434.083809 2.423111 BFGS: 306 10:42:16 -434.592205 2.368687 BFGS: 307 10:42:16 -435.148833 2.133624 BFGS: 308 10:42:16 -435.669551 2.046394 BFGS: 309 10:42:16 -436.166406 2.116470 BFGS: 310 10:42:16 -436.663659 2.145634 BFGS: 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-441.067059 1.692483 BFGS: 8725 10:45:04 -441.067073 1.692307 BFGS: 8726 10:45:04 -441.067087 1.692132 BFGS: 8727 10:45:04 -441.067102 1.691958 BFGS: 8728 10:45:04 -441.067116 1.691784 BFGS: 8729 10:45:04 -441.067130 1.691609 BFGS: 8730 10:45:04 -441.067144 1.691434 BFGS: 8731 10:45:04 -441.067158 1.691258 BFGS: 8732 10:45:04 -441.067172 1.691084 BFGS: 8733 10:45:04 -441.067186 1.690910 BFGS: 8734 10:45:04 -441.067200 1.690736 BFGS: 8735 10:45:04 -441.067215 1.690563 BFGS: 8736 10:45:04 -441.067229 1.690388 BFGS: 8737 10:45:04 -441.067243 1.690214 BFGS: 8738 10:45:04 -441.067257 1.690041 BFGS: 8739 10:45:04 -441.067271 1.689867 BFGS: 8740 10:45:04 -441.067285 1.689693 BFGS: 8741 10:45:04 -441.067299 1.689518 BFGS: 8742 10:45:04 -441.067313 1.689344 BFGS: 8743 10:45:04 -441.067328 1.689169 BFGS: 8744 10:45:04 -441.067342 1.688997 BFGS: 8745 10:45:04 -441.067356 1.688824 BFGS: 8746 10:45:04 -441.067370 1.688650 BFGS: 8747 10:45:04 -441.067384 1.688477 BFGS: 8748 10:45:04 -441.067398 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9868 10:45:25 -441.082264 1.488654 BFGS: 9869 10:45:25 -441.082276 1.488475 BFGS: 9870 10:45:25 -441.082289 1.488296 BFGS: 9871 10:45:25 -441.082301 1.488118 BFGS: 9872 10:45:25 -441.082314 1.487940 BFGS: 9873 10:45:25 -441.082326 1.487760 BFGS: 9874 10:45:25 -441.082338 1.487582 BFGS: 9875 10:45:25 -441.082351 1.487403 BFGS: 9876 10:45:25 -441.082363 1.487224 BFGS: 9877 10:45:25 -441.082376 1.487047 BFGS: 9878 10:45:25 -441.082388 1.486867 BFGS: 9879 10:45:25 -441.082401 1.486688 BFGS: 9880 10:45:25 -441.082413 1.486508 BFGS: 9881 10:45:25 -441.082425 1.486327 BFGS: 9882 10:45:25 -441.082438 1.486148 BFGS: 9883 10:45:25 -441.082450 1.485971 BFGS: 9884 10:45:25 -441.082463 1.485792 BFGS: 9885 10:45:25 -441.082475 1.485613 BFGS: 9886 10:45:25 -441.082488 1.485434 BFGS: 9887 10:45:25 -441.082500 1.485257 BFGS: 9888 10:45:25 -441.082512 1.485079 BFGS: 9889 10:45:25 -441.082525 1.484900 BFGS: 9890 10:45:25 -441.082537 1.484722 BFGS: 9891 10:45:25 -441.082550 1.484540 BFGS: 9892 10:45:25 -441.082562 1.484361 BFGS: 9893 10:45:25 -441.082574 1.484180 BFGS: 9894 10:45:25 -441.082587 1.484000 BFGS: 9895 10:45:25 -441.082599 1.483820 BFGS: 9896 10:45:25 -441.082612 1.483642 BFGS: 9897 10:45:25 -441.082624 1.483464 BFGS: 9898 10:45:25 -441.082636 1.483285 BFGS: 9899 10:45:25 -441.082649 1.483108 BFGS: 9900 10:45:25 -441.082661 1.482930 BFGS: 9901 10:45:25 -441.082674 1.482752 BFGS: 9902 10:45:25 -441.082686 1.482573 BFGS: 9903 10:45:25 -441.082698 1.482395 BFGS: 9904 10:45:25 -441.082711 1.482216 BFGS: 9905 10:45:25 -441.082723 1.482037 BFGS: 9906 10:45:25 -441.082736 1.481858 BFGS: 9907 10:45:25 -441.082748 1.481679 BFGS: 9908 10:45:25 -441.082760 1.481499 BFGS: 9909 10:45:25 -441.082773 1.481320 BFGS: 9910 10:45:25 -441.082785 1.481141 BFGS: 9911 10:45:25 -441.082797 1.480963 BFGS: 9912 10:45:25 -441.082810 1.480783 BFGS: 9913 10:45:25 -441.082822 1.480602 BFGS: 9914 10:45:25 -441.082835 1.480424 BFGS: 9915 10:45:25 -441.082847 1.480246 BFGS: 9916 10:45:25 -441.082859 1.480067 BFGS: 9917 10:45:25 -441.082872 1.479888 BFGS: 9918 10:45:25 -441.082884 1.479709 BFGS: 9919 10:45:25 -441.082896 1.479529 BFGS: 9920 10:45:25 -441.082909 1.479351 BFGS: 9921 10:45:26 -441.082921 1.479172 BFGS: 9922 10:45:26 -441.082934 1.478992 BFGS: 9923 10:45:26 -441.082946 1.478812 BFGS: 9924 10:45:26 -441.082958 1.478633 BFGS: 9925 10:45:26 -441.082971 1.478454 BFGS: 9926 10:45:26 -441.082983 1.478274 BFGS: 9927 10:45:26 -441.082995 1.478094 BFGS: 9928 10:45:26 -441.083008 1.477914 BFGS: 9929 10:45:26 -441.083020 1.477735 BFGS: 9930 10:45:26 -441.083032 1.477557 BFGS: 9931 10:45:26 -441.083045 1.477377 BFGS: 9932 10:45:26 -441.083057 1.477196 BFGS: 9933 10:45:26 -441.083069 1.477016 BFGS: 9934 10:45:26 -441.083082 1.476839 BFGS: 9935 10:45:26 -441.083094 1.476660 BFGS: 9936 10:45:26 -441.083106 1.476481 BFGS: 9937 10:45:26 -441.083119 1.476303 BFGS: 9938 10:45:26 -441.083131 1.476124 BFGS: 9939 10:45:26 -441.083143 1.475948 BFGS: 9940 10:45:26 -441.083156 1.475772 BFGS: 9941 10:45:26 -441.083168 1.475594 BFGS: 9942 10:45:26 -441.083180 1.475417 BFGS: 9943 10:45:26 -441.083193 1.475238 BFGS: 9944 10:45:26 -441.083205 1.475059 BFGS: 9945 10:45:26 -441.083217 1.474879 BFGS: 9946 10:45:26 -441.083230 1.474700 BFGS: 9947 10:45:26 -441.083242 1.474522 BFGS: 9948 10:45:26 -441.083254 1.474342 BFGS: 9949 10:45:26 -441.083267 1.474163 BFGS: 9950 10:45:26 -441.083279 1.473986 BFGS: 9951 10:45:26 -441.083291 1.473808 BFGS: 9952 10:45:26 -441.083304 1.473631 BFGS: 9953 10:45:26 -441.083316 1.473453 BFGS: 9954 10:45:26 -441.083328 1.473274 BFGS: 9955 10:45:26 -441.083341 1.473094 BFGS: 9956 10:45:26 -441.083353 1.472915 BFGS: 9957 10:45:26 -441.083365 1.472736 BFGS: 9958 10:45:26 -441.083378 1.472555 BFGS: 9959 10:45:26 -441.083390 1.472375 BFGS: 9960 10:45:26 -441.083402 1.472195 BFGS: 9961 10:45:26 -441.083414 1.472016 BFGS: 9962 10:45:26 -441.083427 1.471834 BFGS: 9963 10:45:26 -441.083439 1.471654 BFGS: 9964 10:45:26 -441.083451 1.471474 BFGS: 9965 10:45:26 -441.083464 1.471296 BFGS: 9966 10:45:26 -441.083476 1.471118 BFGS: 9967 10:45:26 -441.083488 1.470939 BFGS: 9968 10:45:26 -441.083501 1.470763 BFGS: 9969 10:45:26 -441.083513 1.470584 BFGS: 9970 10:45:26 -441.083525 1.470403 BFGS: 9971 10:45:26 -441.083537 1.470224 BFGS: 9972 10:45:26 -441.083550 1.470045 BFGS: 9973 10:45:26 -441.083562 1.469868 BFGS: 9974 10:45:26 -441.083574 1.469688 BFGS: 9975 10:45:26 -441.083587 1.469508 BFGS: 9976 10:45:27 -441.083599 1.469329 BFGS: 9977 10:45:27 -441.083611 1.469149 BFGS: 9978 10:45:27 -441.083623 1.468970 BFGS: 9979 10:45:27 -441.083636 1.468794 BFGS: 9980 10:45:27 -441.083648 1.468616 BFGS: 9981 10:45:27 -441.083660 1.468438 BFGS: 9982 10:45:27 -441.083673 1.468259 BFGS: 9983 10:45:27 -441.083685 1.468080 BFGS: 9984 10:45:27 -441.083697 1.467905 BFGS: 9985 10:45:27 -441.083709 1.467728 BFGS: 9986 10:45:27 -441.083722 1.467549 BFGS: 9987 10:45:27 -441.083734 1.467371 BFGS: 9988 10:45:27 -441.083746 1.467191 BFGS: 9989 10:45:27 -441.083758 1.467012 BFGS: 9990 10:45:27 -441.083771 1.466834 BFGS: 9991 10:45:27 -441.083783 1.466655 BFGS: 9992 10:45:27 -441.083795 1.466475 BFGS: 9993 10:45:27 -441.083807 1.466296 BFGS: 9994 10:45:27 -441.083820 1.466118 BFGS: 9995 10:45:27 -441.083832 1.465940 BFGS: 9996 10:45:27 -441.083844 1.465759 BFGS: 9997 10:45:27 -441.083856 1.465578 BFGS: 9998 10:45:27 -441.083869 1.465398 BFGS: 9999 10:45:27 -441.083881 1.465219 BFGS: 10000 10:45:27 -441.083893 1.465039 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.4960847933244887 eV/Angstrom Maximum stress component: 0.00601503261151881 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 4.60602957e-01] [6.66666667e-01 3.33333333e-01 7.93936290e-01] [3.33333333e-01 6.66666667e-01 1.27269623e-01] [1.19677278e-17 2.05688668e-24 1.63015445e-01] [6.66666667e-01 3.33333333e-01 4.96348778e-01] [3.33333333e-01 6.66666667e-01 8.29682111e-01] [5.54457475e-17 0.00000000e+00 8.62597052e-01] [6.66666667e-01 3.33333333e-01 1.95930386e-01] [3.33333333e-01 6.66666667e-01 5.29263719e-01] [3.26531091e-18 6.83512128e-25 2.17216483e-01] [6.66666667e-01 3.33333333e-01 5.50549816e-01] [3.33333333e-01 6.66666667e-01 8.83883150e-01] [0.00000000e+00 5.81561935e-27 5.86323370e-01] [6.66666667e-01 3.33333333e-01 9.19656703e-01] [3.33333333e-01 6.66666667e-01 2.52990037e-01] [4.23939408e-17 1.01506001e-26 9.52508779e-01] [6.66666667e-01 3.33333333e-01 2.85842113e-01] [3.33333333e-01 6.66666667e-01 6.19175446e-01] [1.00000000e+00 2.45456975e-26 6.40264361e-01] [6.66666667e-01 3.33333333e-01 9.73597695e-01] [3.33333333e-01 6.66666667e-01 3.06931028e-01] [0.00000000e+00 0.00000000e+00 3.40851590e-01] [6.66666667e-01 3.33333333e-01 6.74184923e-01] [3.33333333e-01 6.66666667e-01 7.51825680e-03] [2.93527152e-17 0.00000000e+00 3.69841660e-02] [6.66666667e-01 3.33333333e-01 3.70317499e-01] [3.33333333e-01 6.66666667e-01 7.03650833e-01] [0.00000000e+00 0.00000000e+00 4.06314685e-01] [6.66666667e-01 3.33333333e-01 7.39648019e-01] [3.33333333e-01 6.66666667e-01 7.29813521e-02] [6.84877584e-17 0.00000000e+00 7.72709533e-01] [6.66666667e-01 3.33333333e-01 1.06042867e-01] [3.33333333e-01 6.66666667e-01 4.39376200e-01] [0.00000000e+00 0.00000000e+00 3.79119285e-01] [6.66666667e-01 3.33333333e-01 7.12452618e-01] [3.33333333e-01 6.66666667e-01 4.57859516e-02] [3.26232291e-17 0.00000000e+00 1.05400211e-02] [6.66666667e-01 3.33333333e-01 3.43873354e-01] [3.33333333e-01 6.66666667e-01 6.77206688e-01] [0.00000000e+00 0.00000000e+00 3.15780543e-01] [6.66666667e-01 3.33333333e-01 6.49113876e-01] [3.33333333e-01 6.66666667e-01 9.82447210e-01] [0.00000000e+00 0.00000000e+00 6.13573965e-01] [6.66666667e-01 3.33333333e-01 9.46907298e-01] [3.33333333e-01 6.66666667e-01 2.80240631e-01] [4.56646642e-17 0.00000000e+00 9.27583991e-01] [6.66666667e-01 3.33333333e-01 2.60917324e-01] [3.33333333e-01 6.66666667e-01 5.94250658e-01] [0.00000000e+00 0.00000000e+00 5.59127778e-01] [6.66666667e-01 3.33333333e-01 8.92461111e-01] [3.33333333e-01 6.66666667e-01 2.25794444e-01] [6.52666763e-18 0.00000000e+00 1.90347032e-01] [6.66666667e-01 3.33333333e-01 5.23680366e-01] [3.33333333e-01 6.66666667e-01 8.57013699e-01] [5.87166059e-17 0.00000000e+00 8.37706671e-01] [6.66666667e-01 3.33333333e-01 1.71040004e-01] [3.33333333e-01 6.66666667e-01 5.04373337e-01] [1.52292289e-17 0.00000000e+00 1.35880620e-01] [6.66666667e-01 3.33333333e-01 4.69213953e-01] [3.33333333e-01 6.66666667e-01 8.02547287e-01] [0.00000000e+00 0.00000000e+00 4.33737539e-01] [6.66666667e-01 3.33333333e-01 7.67070873e-01] [3.33333333e-01 6.66666667e-01 1.00404206e-01] [1.00000000e+00 0.00000000e+00 7.47742129e-01] [6.66666667e-01 3.33333333e-01 8.10754624e-02] [3.33333333e-01 6.66666667e-01 4.14408796e-01]] cellpar = Cell([[3.543587990071326, 9.092872960374268e-17, 1.3380950305158477e-15], [-1.7717939950356634, 3.06883721994667, -1.339233638660467e-15], [4.281337084652419e-14, -2.4464088588125226e-14, 81.77283676466486]]) forces = [[ 1.09742418e-16 -6.27081722e-17 2.09606220e-01] [ 1.09742418e-16 -6.27081722e-17 2.09606220e-01] [ 1.09742418e-16 -6.27081722e-17 2.09606220e-01] [ 8.82038899e-17 -5.04007915e-17 1.68467984e-01] [ 8.82038899e-17 -5.04007915e-17 1.68467984e-01] [ 8.82038899e-17 -5.04007915e-17 1.68467984e-01] [ 3.82124643e-17 -2.18350738e-17 7.29851807e-02] [ 3.82124643e-17 -2.18350738e-17 7.29851807e-02] [ 3.82124643e-17 -2.18350738e-17 7.29851807e-02] [ 9.09058657e-17 -5.19447338e-17 1.73628714e-01] [ 9.09058657e-17 -5.19447338e-17 1.73628714e-01] [ 9.09058657e-17 -5.19447338e-17 1.73628714e-01] [-4.20372459e-17 2.40206012e-17 -8.02904509e-02] [-4.20372459e-17 2.40206012e-17 -8.02904509e-02] [-4.20372459e-17 2.40206012e-17 -8.02904509e-02] [ 1.28436443e-16 -7.33901690e-17 2.45311502e-01] [ 1.28436443e-16 -7.33901690e-17 2.45311502e-01] [ 1.28436443e-16 -7.33901690e-17 2.45311502e-01] [-5.90264212e-17 3.37284257e-17 -1.12739497e-01] [-5.90264212e-17 3.37284257e-17 -1.12739497e-01] [-5.90264212e-17 3.37284257e-17 -1.12739497e-01] [ 1.14925872e-17 -6.56700618e-18 2.19506532e-02] [ 1.14925872e-17 -6.56700618e-18 2.19506532e-02] [ 1.14925872e-17 -6.56700618e-18 2.19506532e-02] [ 1.68213825e-16 -9.61194561e-17 3.21285650e-01] [ 1.68213825e-16 -9.61194561e-17 3.21285650e-01] [ 1.68213825e-16 -9.61194561e-17 3.21285650e-01] [ 1.56568298e-16 -8.94650581e-17 2.99042883e-01] [ 1.56568298e-16 -8.94650581e-17 2.99042883e-01] [ 1.56568298e-16 -8.94650581e-17 2.99042883e-01] [-1.74195238e-16 9.95373094e-17 -3.32710051e-01] [-1.74195238e-16 9.95373094e-17 -3.32710051e-01] [-1.74195238e-16 9.95373094e-17 -3.32710051e-01] [ 7.83297188e-16 -4.47585682e-16 1.49608479e+00] [ 7.83297188e-16 -4.47585682e-16 1.49608479e+00] [ 7.83297188e-16 -4.47585682e-16 1.49608479e+00] [-4.54514158e-16 2.59715001e-16 -8.68114595e-01] [-4.54514158e-16 2.59715001e-16 -8.68114595e-01] [-4.54514158e-16 2.59715001e-16 -8.68114595e-01] [-5.79121433e-17 3.30917136e-17 -1.10611245e-01] [-5.79121433e-17 3.30917136e-17 -1.10611245e-01] [-5.79121433e-17 3.30917136e-17 -1.10611245e-01] [-8.89586349e-17 5.08320621e-17 -1.69909535e-01] [-8.89586349e-17 5.08320621e-17 -1.69909535e-01] [-8.89586349e-17 5.08320621e-17 -1.69909535e-01] [ 1.51301724e-16 -8.64556729e-17 2.88983814e-01] [ 1.51301724e-16 -8.64556729e-17 2.88983814e-01] [ 1.51301724e-16 -8.64556729e-17 2.88983814e-01] [-8.15193605e-17 4.65811689e-17 -1.55700643e-01] [-8.15193605e-17 4.65811689e-17 -1.55700643e-01] [-8.15193605e-17 4.65811689e-17 -1.55700643e-01] [-1.34391939e-16 7.67932131e-17 -2.56686402e-01] [-1.34391939e-16 7.67932131e-17 -2.56686402e-01] [-1.34391939e-16 7.67932131e-17 -2.56686402e-01] [-8.69350569e-17 4.96757647e-17 -1.66044534e-01] [-8.69350569e-17 4.96757647e-17 -1.66044534e-01] [-8.69350569e-17 4.96757647e-17 -1.66044534e-01] [-6.91241725e-17 3.94984054e-17 -1.32026037e-01] [-6.91241725e-17 3.94984054e-17 -1.32026037e-01] [-6.91241725e-17 3.94984054e-17 -1.32026037e-01] [-5.83877932e-17 3.33635058e-17 -1.11519728e-01] [-5.83877932e-17 3.33635058e-17 -1.11519728e-01] [-5.83877932e-17 3.33635058e-17 -1.11519728e-01] [-4.19372538e-16 2.39634645e-16 -8.00994676e-01] [-4.19372538e-16 2.39634645e-16 -8.00994676e-01] [-4.19372538e-16 2.39634645e-16 -8.00994676e-01]] stress = [ 8.99998031e-04 8.99998031e-04 -6.01503261e-03 1.71413615e-19 -3.05608798e-19 1.13171468e-19] energy per atom = -6.683089290052799 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0