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 12:17:21 -152.164152 21.481519 BFGS: 1 12:17:21 -155.441527 21.586743 BFGS: 2 12:17:21 -158.509555 21.258634 BFGS: 3 12:17:21 -161.580047 20.990283 BFGS: 4 12:17:21 -164.640258 20.738581 BFGS: 5 12:17:21 -167.669518 20.466697 BFGS: 6 12:17:21 -170.667948 20.212083 BFGS: 7 12:17:21 -173.621878 19.959200 BFGS: 8 12:17:21 -176.538893 19.705133 BFGS: 9 12:17:21 -179.412787 19.451910 BFGS: 10 12:17:21 -182.242588 19.219846 BFGS: 11 12:17:21 -185.036391 18.949787 BFGS: 12 12:17:21 -187.789682 18.726085 BFGS: 13 12:17:21 -190.503809 18.479904 BFGS: 14 12:17:22 -193.177474 18.248743 BFGS: 15 12:17:22 -195.813257 18.010691 BFGS: 16 12:17:22 -198.412907 17.782680 BFGS: 17 12:17:22 -200.975326 17.554863 BFGS: 18 12:17:22 -203.500423 17.324929 BFGS: 19 12:17:22 -205.990778 17.122691 BFGS: 20 12:17:22 -208.446764 16.932779 BFGS: 21 12:17:22 -210.866165 16.744559 BFGS: 22 12:17:22 -213.250312 16.556157 BFGS: 23 12:17:22 -215.603799 16.372857 BFGS: 24 12:17:22 -217.922027 16.189799 BFGS: 25 12:17:22 -220.206251 16.008134 BFGS: 26 12:17:22 -222.459027 15.830754 BFGS: 27 12:17:22 -224.679773 15.652527 BFGS: 28 12:17:22 -226.868306 15.477897 BFGS: 29 12:17:22 -229.025056 15.304196 BFGS: 30 12:17:22 -231.151627 15.132181 BFGS: 31 12:17:22 -233.248926 14.961435 BFGS: 32 12:17:22 -235.317936 14.792022 BFGS: 33 12:17:22 -237.359787 14.623975 BFGS: 34 12:17:22 -239.376317 14.456514 BFGS: 35 12:17:23 -241.368835 14.290712 BFGS: 36 12:17:23 -243.336207 14.125062 BFGS: 37 12:17:23 -245.279225 13.962112 BFGS: 38 12:17:23 -247.197437 13.797957 BFGS: 39 12:17:23 -249.092092 13.638750 BFGS: 40 12:17:23 -250.962906 13.476766 BFGS: 41 12:17:23 -252.810291 13.319138 BFGS: 42 12:17:23 -254.633936 13.161026 BFGS: 43 12:17:23 -256.434343 13.005109 BFGS: 44 12:17:23 -258.211624 12.850026 BFGS: 45 12:17:23 -259.966059 12.696478 BFGS: 46 12:17:23 -261.697817 12.544004 BFGS: 47 12:17:23 -263.407152 12.393012 BFGS: 48 12:17:24 -265.094210 12.242963 BFGS: 49 12:17:24 -266.759312 12.094596 BFGS: 50 12:17:24 -268.402646 11.946894 BFGS: 51 12:17:24 -270.024595 11.800992 BFGS: 52 12:17:24 -271.625123 11.655803 BFGS: 53 12:17:24 -273.204475 11.512154 BFGS: 54 12:17:24 -274.762784 11.369486 BFGS: 55 12:17:24 -276.300291 11.228127 BFGS: 56 12:17:24 -277.817174 11.087870 BFGS: 57 12:17:24 -279.313641 10.948816 BFGS: 58 12:17:24 -280.789878 10.810895 BFGS: 59 12:17:24 -282.246082 10.674130 BFGS: 60 12:17:24 -283.682439 10.538493 BFGS: 61 12:17:24 -285.099140 10.403984 BFGS: 62 12:17:24 -286.496368 10.270588 BFGS: 63 12:17:25 -287.874311 10.138300 BFGS: 64 12:17:25 -289.233149 10.007108 BFGS: 65 12:17:25 -290.573232 9.880193 BFGS: 66 12:17:25 -291.897460 9.761274 BFGS: 67 12:17:25 -293.214762 9.712277 BFGS: 68 12:17:25 -294.536019 9.720067 BFGS: 69 12:17:25 -295.867757 9.732143 BFGS: 70 12:17:25 -297.233986 9.752151 BFGS: 71 12:17:26 -298.698353 9.786868 BFGS: 72 12:17:26 -300.372194 9.840164 BFGS: 73 12:17:26 -302.193341 9.891750 BFGS: 74 12:17:26 -304.256880 10.083284 BFGS: 75 12:17:27 -306.450117 10.313115 BFGS: 76 12:17:27 -308.491047 10.375968 BFGS: 77 12:17:27 -310.223741 10.251738 BFGS: 78 12:17:27 -311.762599 10.071583 BFGS: 79 12:17:27 -313.211705 9.902691 BFGS: 80 12:17:28 -314.608615 9.886992 BFGS: 81 12:17:28 -315.969111 9.874656 BFGS: 82 12:17:28 -317.302570 9.866725 BFGS: 83 12:17:28 -318.616075 9.861032 BFGS: 84 12:17:28 -319.916262 9.857177 BFGS: 85 12:17:28 -321.210038 9.854412 BFGS: 86 12:17:28 -322.502917 9.851469 BFGS: 87 12:17:28 -323.795562 9.847392 BFGS: 88 12:17:28 -325.087384 9.842351 BFGS: 89 12:17:28 -326.377559 9.836478 BFGS: 90 12:17:29 -327.665221 9.829953 BFGS: 91 12:17:29 -328.949632 9.823009 BFGS: 92 12:17:29 -330.230470 9.815892 BFGS: 93 12:17:29 -331.508130 9.808766 BFGS: 94 12:17:29 -332.783733 9.801584 BFGS: 95 12:17:29 -334.058530 9.794058 BFGS: 96 12:17:29 -335.333168 9.785853 BFGS: 97 12:17:29 -336.607738 9.776814 BFGS: 98 12:17:29 -337.882117 9.766908 BFGS: 99 12:17:29 -339.156072 9.756132 BFGS: 100 12:17:29 -340.429284 9.744490 BFGS: 101 12:17:30 -341.701353 9.731990 BFGS: 102 12:17:30 -342.971802 9.718641 BFGS: 103 12:17:30 -344.240074 9.704450 BFGS: 104 12:17:30 -345.505534 9.689425 BFGS: 105 12:17:30 -346.767472 9.673573 BFGS: 106 12:17:30 -348.025104 9.656895 BFGS: 107 12:17:30 -349.277579 9.639392 BFGS: 108 12:17:30 -350.523991 9.621061 BFGS: 109 12:17:30 -351.763390 9.601894 BFGS: 110 12:17:31 -352.994802 9.581878 BFGS: 111 12:17:31 -354.217247 9.560997 BFGS: 112 12:17:31 -355.429764 9.539229 BFGS: 113 12:17:31 -356.631434 9.516547 BFGS: 114 12:17:31 -357.821404 9.492920 BFGS: 115 12:17:31 -358.998909 9.468311 BFGS: 116 12:17:31 -360.163290 9.442680 BFGS: 117 12:17:31 -361.314006 9.415981 BFGS: 118 12:17:31 -362.450643 9.388166 BFGS: 119 12:17:31 -363.572926 9.359627 BFGS: 120 12:17:31 -364.681530 9.332479 BFGS: 121 12:17:31 -365.780122 9.305835 BFGS: 122 12:17:31 -366.872295 9.280937 BFGS: 123 12:17:32 -367.963486 9.257803 BFGS: 124 12:17:32 -369.055847 9.233972 BFGS: 125 12:17:32 -370.148229 9.208076 BFGS: 126 12:17:32 -371.239983 9.180061 BFGS: 127 12:17:32 -372.330447 9.149857 BFGS: 128 12:17:32 -373.418923 9.117371 BFGS: 129 12:17:32 -374.504703 9.082491 BFGS: 130 12:17:32 -375.587122 9.045063 BFGS: 131 12:17:32 -376.665757 9.005152 BFGS: 132 12:17:32 -377.740707 8.964322 BFGS: 133 12:17:32 -378.812852 8.921783 BFGS: 134 12:17:33 -379.883061 8.877530 BFGS: 135 12:17:33 -380.952763 8.831358 BFGS: 136 12:17:33 -382.022823 8.782902 BFGS: 137 12:17:33 -383.093304 8.731785 BFGS: 138 12:17:33 -384.163879 8.677769 BFGS: 139 12:17:33 -385.234052 8.620696 BFGS: 140 12:17:33 -386.303177 8.560425 BFGS: 141 12:17:33 -387.370453 8.496816 BFGS: 142 12:17:33 -388.434907 8.429720 BFGS: 143 12:17:33 -389.495379 8.358975 BFGS: 144 12:17:33 -390.550511 8.284409 BFGS: 145 12:17:33 -391.598748 8.205835 BFGS: 146 12:17:33 -392.638355 8.123061 BFGS: 147 12:17:33 -393.667445 8.035889 BFGS: 148 12:17:34 -394.684039 7.944129 BFGS: 149 12:17:34 -395.686127 7.847600 BFGS: 150 12:17:34 -396.671756 7.746141 BFGS: 151 12:17:34 -397.639107 7.639619 BFGS: 152 12:17:34 -398.586563 7.527928 BFGS: 153 12:17:34 -399.512767 7.410998 BFGS: 154 12:17:34 -400.416641 7.288786 BFGS: 155 12:17:34 -401.297397 7.161277 BFGS: 156 12:17:34 -402.154663 7.030816 BFGS: 157 12:17:34 -402.989564 6.897551 BFGS: 158 12:17:34 -403.803443 6.759137 BFGS: 159 12:17:34 -404.596015 6.614624 BFGS: 160 12:17:34 -405.366472 6.464189 BFGS: 161 12:17:34 -406.114080 6.307940 BFGS: 162 12:17:34 -406.838337 6.145957 BFGS: 163 12:17:34 -407.538857 5.978341 BFGS: 164 12:17:34 -408.215440 5.805200 BFGS: 165 12:17:34 -408.867937 5.626662 BFGS: 166 12:17:34 -409.496328 5.442857 BFGS: 167 12:17:35 -410.100580 5.253933 BFGS: 168 12:17:35 -410.680758 5.060035 BFGS: 169 12:17:35 -411.236858 4.861330 BFGS: 170 12:17:35 -411.768979 4.657973 BFGS: 171 12:17:35 -412.277096 4.450149 BFGS: 172 12:17:35 -412.761321 4.238022 BFGS: 173 12:17:35 -413.221583 4.048049 BFGS: 174 12:17:35 -413.658017 3.940580 BFGS: 175 12:17:35 -414.070481 3.834239 BFGS: 176 12:17:35 -414.459169 3.724837 BFGS: 177 12:17:35 -414.823846 3.619451 BFGS: 178 12:17:35 -415.164819 3.509028 BFGS: 179 12:17:35 -415.481719 3.407466 BFGS: 180 12:17:35 -415.775050 3.296000 BFGS: 181 12:17:35 -416.044251 3.201953 BFGS: 182 12:17:35 -416.290117 3.088458 BFGS: 183 12:17:36 -416.511874 3.005716 BFGS: 184 12:17:36 -416.710625 2.890879 BFGS: 185 12:17:36 -416.885572 2.818914 BFGS: 186 12:17:36 -417.037888 2.710235 BFGS: 187 12:17:36 -417.167164 2.644253 BFGS: 188 12:17:37 -417.274485 2.550031 BFGS: 189 12:17:37 -417.360196 2.491782 BFGS: 190 12:17:37 -417.425717 2.415630 BFGS: 191 12:17:37 -417.472861 2.376908 BFGS: 192 12:17:37 -417.505231 2.325755 BFGS: 193 12:17:37 -417.528646 2.340570 BFGS: 194 12:17:38 -417.571308 2.333064 BFGS: 195 12:17:38 -417.634434 2.428869 BFGS: 196 12:17:38 -417.693524 2.481929 BFGS: 197 12:17:38 -417.747655 2.565775 BFGS: 198 12:17:38 -417.779638 2.548169 BFGS: 199 12:17:39 -417.795423 2.593246 BFGS: 200 12:17:39 -417.819162 2.474058 BFGS: 201 12:17:39 -417.863399 2.135952 BFGS: 202 12:17:39 -417.896330 1.692145 BFGS: 203 12:17:39 -417.918676 1.357927 BFGS: 204 12:17:40 -417.940072 1.231801 BFGS: 205 12:17:40 -417.971011 1.202730 BFGS: 206 12:17:40 -418.010766 1.273252 BFGS: 207 12:17:40 -418.050953 1.357048 BFGS: 208 12:17:40 -418.089759 1.533020 BFGS: 209 12:17:40 -418.121713 1.624689 BFGS: 210 12:17:40 -418.152485 1.667576 BFGS: 211 12:17:40 -418.204634 1.533804 BFGS: 212 12:17:41 -418.254781 1.285820 BFGS: 213 12:17:41 -418.305678 1.281720 BFGS: 214 12:17:41 -418.353358 1.165786 BFGS: 215 12:17:41 -418.388798 1.020995 BFGS: 216 12:17:41 -418.400730 0.963223 BFGS: 217 12:17:41 -418.412480 0.931755 BFGS: 218 12:17:41 -418.420991 0.954183 BFGS: 219 12:17:41 -418.436387 1.049960 BFGS: 220 12:17:41 -418.454953 1.201806 BFGS: 221 12:17:41 -418.474978 1.370921 BFGS: 222 12:17:42 -418.489419 1.451888 BFGS: 223 12:17:42 -418.500339 1.445504 BFGS: 224 12:17:42 -418.513476 1.374513 BFGS: 225 12:17:42 -418.531761 1.238363 BFGS: 226 12:17:42 -418.554137 1.362110 BFGS: 227 12:17:42 -418.578287 1.359123 BFGS: 228 12:17:42 -418.605635 1.164421 BFGS: 229 12:17:42 -418.630742 0.948435 BFGS: 230 12:17:43 -418.654792 0.901961 BFGS: 231 12:17:43 -418.679682 0.970354 BFGS: 232 12:17:43 -418.719699 1.024974 BFGS: 233 12:17:43 -418.783542 1.053121 BFGS: 234 12:17:43 -418.883172 1.048199 BFGS: 235 12:17:43 -419.037543 1.186593 BFGS: 236 12:17:43 -419.270806 1.544745 BFGS: 237 12:17:44 -419.603158 1.838635 BFGS: 238 12:17:44 -420.034687 2.181756 BFGS: 239 12:17:44 -420.540329 2.358058 BFGS: 240 12:17:44 -421.115561 2.412012 BFGS: 241 12:17:44 -421.730672 2.419090 BFGS: 242 12:17:44 -422.349687 2.412866 BFGS: 243 12:17:44 -422.909264 2.409570 BFGS: 244 12:17:44 -423.380272 2.408046 BFGS: 245 12:17:44 -423.768210 2.409583 BFGS: 246 12:17:44 -424.083551 2.415395 BFGS: 247 12:17:44 -424.338642 2.426132 BFGS: 248 12:17:44 -424.545826 2.441756 BFGS: 249 12:17:45 -424.716344 2.461677 BFGS: 250 12:17:45 -424.859664 2.484853 BFGS: 251 12:17:45 -424.983244 2.509891 BFGS: 252 12:17:45 -425.092652 2.535158 BFGS: 253 12:17:45 -425.191892 2.558892 BFGS: 254 12:17:45 -425.281157 2.579306 BFGS: 255 12:17:45 -425.345838 2.572906 BFGS: 256 12:17:45 -425.405307 2.562953 BFGS: 257 12:17:45 -425.463245 2.385968 BFGS: 258 12:17:45 -425.516658 2.028721 BFGS: 259 12:17:45 -425.568869 1.690803 BFGS: 260 12:17:45 -425.621135 1.357596 BFGS: 261 12:17:46 -425.699979 1.320290 BFGS: 262 12:17:46 -425.814397 1.286370 BFGS: 263 12:17:46 -425.986268 1.210589 BFGS: 264 12:17:46 -426.245894 1.278352 BFGS: 265 12:17:46 -426.626543 1.662438 BFGS: 266 12:17:47 -427.170414 2.013461 BFGS: 267 12:17:47 -427.854989 2.208691 BFGS: 268 12:17:47 -428.562017 2.759141 BFGS: 269 12:17:47 -429.129469 2.885957 BFGS: 270 12:17:47 -429.643887 2.910853 BFGS: 271 12:17:47 -430.021411 2.929332 BFGS: 272 12:17:47 -430.272150 2.953642 BFGS: 273 12:17:47 -430.441539 2.984852 BFGS: 274 12:17:47 -430.566992 3.014327 BFGS: 275 12:17:48 -430.669550 3.036008 BFGS: 276 12:17:48 -430.760299 3.046336 BFGS: 277 12:17:48 -430.845106 3.044245 BFGS: 278 12:17:48 -430.927206 3.030017 BFGS: 279 12:17:48 -431.008426 3.004664 BFGS: 280 12:17:48 -431.089803 2.969429 BFGS: 281 12:17:48 -431.171905 2.925559 BFGS: 282 12:17:48 -431.255011 2.874178 BFGS: 283 12:17:48 -431.339218 2.816263 BFGS: 284 12:17:48 -431.424501 2.752643 BFGS: 285 12:17:48 -431.510752 2.684028 BFGS: 286 12:17:49 -431.597807 2.611027 BFGS: 287 12:17:49 -431.681118 2.534179 BFGS: 288 12:17:49 -431.754466 2.333466 BFGS: 289 12:17:49 -431.839912 2.196849 BFGS: 290 12:17:49 -431.928547 2.360036 BFGS: 291 12:17:49 -432.013157 2.472411 BFGS: 292 12:17:49 -432.099913 2.575346 BFGS: 293 12:17:50 -432.193275 2.636703 BFGS: 294 12:17:50 -432.294518 2.667464 BFGS: 295 12:17:50 -432.391767 2.662772 BFGS: 296 12:17:50 -432.511846 2.547422 BFGS: 297 12:17:50 -432.637057 2.371539 BFGS: 298 12:17:50 -432.752080 2.177227 BFGS: 299 12:17:50 -432.861506 1.958586 BFGS: 300 12:17:50 -432.967517 1.734582 BFGS: 301 12:17:51 -433.066675 1.896439 BFGS: 302 12:17:51 -433.191827 2.043427 BFGS: 303 12:17:51 -433.386574 2.204461 BFGS: 304 12:17:51 -433.671122 2.360125 BFGS: 305 12:17:51 -434.068589 2.471077 BFGS: 306 12:17:51 -434.574115 2.431764 BFGS: 307 12:17:51 -435.132298 2.178847 BFGS: 308 12:17:52 -435.658031 2.052870 BFGS: 309 12:17:52 -436.154811 2.123529 BFGS: 310 12:17:52 -436.651747 2.153655 BFGS: 311 12:17:52 -437.134547 2.127501 BFGS: 312 12:17:52 -437.590749 2.091862 BFGS: 313 12:17:52 -438.008476 2.076754 BFGS: 314 12:17:53 -438.381492 2.040874 BFGS: 315 12:17:53 -438.706623 1.993419 BFGS: 316 12:17:53 -438.982426 1.935903 BFGS: 317 12:17:53 -439.212326 1.870575 BFGS: 318 12:17:53 -439.402952 2.136074 BFGS: 319 12:17:53 -439.562584 2.392578 BFGS: 320 12:17:53 -439.699461 2.635879 BFGS: 321 12:17:54 -439.820627 2.864488 BFGS: 322 12:17:54 -439.923627 3.078192 BFGS: 323 12:17:54 -440.008515 3.395088 BFGS: 324 12:17:54 -440.089067 3.636232 BFGS: 325 12:17:54 -440.167768 3.838205 BFGS: 326 12:17:54 -440.244356 4.006459 BFGS: 327 12:17:55 -440.317655 4.121432 BFGS: 328 12:17:55 -440.388440 4.203854 BFGS: 329 12:17:55 -440.456375 4.259129 BFGS: 330 12:17:55 -440.520748 4.288387 BFGS: 331 12:17:55 -440.580732 4.291200 BFGS: 332 12:17:55 -440.635492 4.265992 BFGS: 333 12:17:55 -440.684234 4.209989 BFGS: 334 12:17:56 -440.726280 4.118578 BFGS: 335 12:17:56 -440.760773 3.983579 BFGS: 336 12:17:56 -440.784413 3.764668 BFGS: 337 12:17:56 -440.801219 3.660526 BFGS: 338 12:17:56 -440.830091 3.469727 BFGS: 339 12:17:56 -440.843722 3.365456 BFGS: 340 12:17:57 -440.860418 3.231274 BFGS: 341 12:17:57 -440.869004 3.175501 BFGS: 342 12:17:57 -440.877536 3.241482 BFGS: 343 12:17:57 -440.883335 3.205085 BFGS: 344 12:17:57 -440.887961 3.287131 BFGS: 345 12:17:57 -440.890527 3.203222 BFGS: 346 12:17:57 -440.892448 3.199319 BFGS: 347 12:17:58 -440.893989 3.143743 BFGS: 348 12:17:58 -440.895137 3.108307 BFGS: 349 12:17:58 -440.895799 3.093142 BFGS: 350 12:17:58 -440.896244 3.099978 BFGS: 351 12:17:58 -440.896580 3.123169 BFGS: 352 12:17:58 -440.896901 3.160565 BFGS: 353 12:17:58 -440.897174 3.200763 BFGS: 354 12:17:58 -440.897379 3.230741 BFGS: 355 12:17:59 -440.897506 3.243547 BFGS: 356 12:17:59 -440.897582 3.245055 BFGS: 357 12:17:59 -440.897626 3.242418 BFGS: 358 12:17:59 -440.897650 3.239710 BFGS: 359 12:17:59 -440.897664 3.238419 BFGS: 360 12:17:59 -440.897671 3.238355 BFGS: 361 12:18:00 -440.897675 3.238894 BFGS: 362 12:18:00 -440.897677 3.239459 BFGS: 363 12:18:00 -440.897678 3.239720 BFGS: 364 12:18:00 -440.897679 3.239662 BFGS: 365 12:18:00 -440.897679 3.239375 BFGS: 366 12:18:00 -440.897679 3.238922 BFGS: 367 12:18:00 -440.897679 3.238566 BFGS: 368 12:18:01 -440.897679 3.238122 BFGS: 369 12:18:01 -440.897679 3.237985 BFGS: 370 12:18:01 -440.897679 3.237841 BFGS: 371 12:18:01 -440.897679 3.237859 BFGS: 372 12:18:01 -440.897679 3.237920 BFGS: 373 12:18:01 -440.897679 3.237938 BFGS: 374 12:18:01 -440.897679 3.237951 BFGS: 375 12:18:02 -440.897679 3.237948 BFGS: 376 12:18:02 -440.897679 3.237936 BFGS: 377 12:18:02 -440.897679 3.237930 BFGS: 378 12:18:02 -440.897679 3.237906 BFGS: 379 12:18:02 -440.897680 3.237877 BFGS: 380 12:18:02 -440.897680 3.237827 BFGS: 381 12:18:03 -440.897680 3.237757 BFGS: 382 12:18:03 -440.897680 3.237657 BFGS: 383 12:18:03 -440.897680 3.237524 BFGS: 384 12:18:03 -440.897680 3.237353 BFGS: 385 12:18:03 -440.897680 3.237146 BFGS: 386 12:18:03 -440.897680 3.236915 BFGS: 387 12:18:03 -440.897681 3.236706 BFGS: 388 12:18:03 -440.897683 3.236639 BFGS: 389 12:18:04 -440.897687 3.236992 BFGS: 390 12:18:04 -440.897695 3.238228 BFGS: 391 12:18:04 -440.897708 3.240513 BFGS: 392 12:18:05 -440.897718 3.242570 BFGS: 393 12:18:05 -440.897723 3.242883 BFGS: 394 12:18:05 -440.897725 3.242410 BFGS: 395 12:18:05 -440.897726 3.241972 BFGS: 396 12:18:06 -440.897726 3.241661 BFGS: 397 12:18:06 -440.897727 3.241184 BFGS: 398 12:18:06 -440.897727 3.241046 BFGS: 399 12:18:06 -440.897727 3.240882 BFGS: 400 12:18:06 -440.897727 3.240828 BFGS: 401 12:18:06 -440.897727 3.240707 BFGS: 402 12:18:06 -440.897731 3.239492 BFGS: 403 12:18:07 -440.897737 3.238278 BFGS: 404 12:18:07 -440.897756 3.235871 BFGS: 405 12:18:07 -440.897802 3.232111 BFGS: 406 12:18:07 -440.897926 3.225312 BFGS: 407 12:18:07 -440.898247 3.212868 BFGS: 408 12:18:07 -440.899086 3.188346 BFGS: 409 12:18:08 -440.901264 3.137434 BFGS: 410 12:18:08 -440.904944 3.070979 BFGS: 411 12:18:08 -440.909094 3.011195 BFGS: 412 12:18:08 -440.913658 2.955105 BFGS: 413 12:18:08 -440.918525 2.901360 BFGS: 414 12:18:09 -440.923609 2.849317 BFGS: 415 12:18:09 -440.928852 2.798533 BFGS: 416 12:18:09 -440.934211 2.748729 BFGS: 417 12:18:09 -440.939653 2.699716 BFGS: 418 12:18:10 -440.945150 2.651356 BFGS: 419 12:18:10 -440.950678 2.603543 BFGS: 420 12:18:10 -440.956218 2.556194 BFGS: 421 12:18:10 -440.961751 2.509240 BFGS: 422 12:18:10 -440.967263 2.462630 BFGS: 423 12:18:10 -440.972739 2.416318 BFGS: 424 12:18:10 -440.978168 2.370261 BFGS: 425 12:18:11 -440.983541 2.324425 BFGS: 426 12:18:11 -440.988850 2.278781 BFGS: 427 12:18:11 -440.994087 2.233303 BFGS: 428 12:18:11 -440.999248 2.187972 BFGS: 429 12:18:11 -441.004326 2.142769 BFGS: 430 12:18:11 -441.009318 2.097679 BFGS: 431 12:18:11 -441.014220 2.052691 BFGS: 432 12:18:11 -441.019029 2.007794 BFGS: 433 12:18:11 -441.023744 1.962979 BFGS: 434 12:18:11 -441.028362 1.918240 BFGS: 435 12:18:11 -441.032882 1.873570 BFGS: 436 12:18:12 -441.037302 1.828964 BFGS: 437 12:18:12 -441.041621 1.784419 BFGS: 438 12:18:12 -441.045839 1.739932 BFGS: 439 12:18:12 -441.049954 1.695498 BFGS: 440 12:18:12 -441.053967 1.651118 BFGS: 441 12:18:12 -441.057913 1.607393 BFGS: 442 12:18:12 -441.061787 1.563817 BFGS: 443 12:18:12 -441.065580 1.520429 BFGS: 444 12:18:12 -441.069284 1.477227 BFGS: 445 12:18:12 -441.073172 1.429085 BFGS: 446 12:18:13 -441.076679 1.385294 BFGS: 447 12:18:13 -441.080179 1.340881 BFGS: 448 12:18:13 -441.083601 1.295599 BFGS: 449 12:18:13 -441.086889 1.251184 BFGS: 450 12:18:13 -441.090113 1.205980 BFGS: 451 12:18:13 -441.093179 1.162042 BFGS: 452 12:18:13 -441.096202 1.116748 BFGS: 453 12:18:13 -441.099044 1.073221 BFGS: 454 12:18:13 -441.101850 1.028026 BFGS: 455 12:18:13 -441.104480 0.984553 BFGS: 456 12:18:13 -441.107053 0.939771 BFGS: 457 12:18:14 -441.109473 0.896154 BFGS: 458 12:18:14 -441.111809 0.851787 BFGS: 459 12:18:14 -441.114012 0.808085 BFGS: 460 12:18:14 -441.116116 0.764013 BFGS: 461 12:18:14 -441.118096 0.720310 BFGS: 462 12:18:14 -441.119968 0.676441 BFGS: 463 12:18:14 -441.121721 0.632787 BFGS: 464 12:18:14 -441.123362 0.589072 BFGS: 465 12:18:14 -441.124886 0.545492 BFGS: 466 12:18:14 -441.126295 0.501902 BFGS: 467 12:18:14 -441.127588 0.458406 BFGS: 468 12:18:15 -441.128766 0.414927 BFGS: 469 12:18:15 -441.129827 0.371520 BFGS: 470 12:18:15 -441.130773 0.328144 BFGS: 471 12:18:15 -441.131602 0.284830 BFGS: 472 12:18:15 -441.132314 0.241555 BFGS: 473 12:18:15 -441.132911 0.198336 BFGS: 474 12:18:15 -441.133391 0.155161 BFGS: 475 12:18:15 -441.133755 0.112044 BFGS: 476 12:18:15 -441.134001 0.068977 BFGS: 477 12:18:15 -441.134132 0.025978 BFGS: 478 12:18:15 -441.134154 0.000352 BFGS: 479 12:18:16 -441.134154 0.000294 BFGS: 480 12:18:16 -441.134154 0.000124 BFGS: 481 12:18:16 -441.134154 0.000065 BFGS: 482 12:18:16 -441.134154 0.000009 BFGS: 483 12:18:16 -441.134154 0.000006 BFGS: 484 12:18:16 -441.134154 0.000004 BFGS: 485 12:18:16 -441.134154 0.000003 BFGS: 486 12:18:16 -441.134154 0.000002 BFGS: 487 12:18:16 -441.134154 0.000001 BFGS: 488 12:18:16 -441.134154 0.000000 BFGS: 489 12:18:17 -441.134154 0.000000 BFGS: 490 12:18:17 -441.134154 0.000000 Minimization converged after 490 steps. Maximum force component: 5.798644895374282e-09 eV/Angstrom Maximum stress component: 4.74927836679868e-11 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 6.76843550e-01] [6.66666667e-01 3.33333333e-01 1.01768834e-02] [3.33333333e-01 6.66666667e-01 3.43510217e-01] [1.19677306e-17 0.00000000e+00 3.79198745e-01] [6.66666667e-01 3.33333333e-01 7.12532078e-01] [3.33333333e-01 6.66666667e-01 4.58654116e-02] [5.54457448e-17 1.39455954e-28 7.87323836e-02] [6.66666667e-01 3.33333333e-01 4.12065717e-01] [3.33333333e-01 6.66666667e-01 7.45399050e-01] [3.26531144e-18 5.14123332e-31 4.33431888e-01] [6.66666667e-01 3.33333333e-01 7.66765221e-01] [3.33333333e-01 6.66666667e-01 1.00098555e-01] [0.00000000e+00 0.00000000e+00 8.02390367e-01] [6.66666667e-01 3.33333333e-01 1.35723700e-01] [3.33333333e-01 6.66666667e-01 4.69057033e-01] [4.23939408e-17 0.00000000e+00 1.68701912e-01] [6.66666667e-01 3.33333333e-01 5.02035245e-01] [3.33333333e-01 6.66666667e-01 8.35368578e-01] [1.00000000e+00 0.00000000e+00 8.56299696e-01] [6.66666667e-01 3.33333333e-01 1.89633030e-01] [3.33333333e-01 6.66666667e-01 5.22966363e-01] [0.00000000e+00 0.00000000e+00 5.57061017e-01] [6.66666667e-01 3.33333333e-01 8.90394350e-01] [3.33333333e-01 6.66666667e-01 2.23727683e-01] [2.93527152e-17 0.00000000e+00 2.53345497e-01] [6.66666667e-01 3.33333333e-01 5.86678831e-01] [3.33333333e-01 6.66666667e-01 9.20012164e-01] [0.00000000e+00 0.00000000e+00 6.22630069e-01] [6.66666667e-01 3.33333333e-01 9.55963403e-01] [3.33333333e-01 6.66666667e-01 2.89296736e-01] [6.84877584e-17 1.44597187e-31 9.88811136e-01] [6.66666667e-01 3.33333333e-01 3.22144470e-01] [3.33333333e-01 6.66666667e-01 6.55477803e-01] [0.00000000e+00 0.00000000e+00 5.95415881e-01] [6.66666667e-01 3.33333333e-01 9.28749214e-01] [3.33333333e-01 6.66666667e-01 2.62082548e-01] [3.26232291e-17 0.00000000e+00 2.26746427e-01] [6.66666667e-01 3.33333333e-01 5.60079760e-01] [3.33333333e-01 6.66666667e-01 8.93413093e-01] [0.00000000e+00 0.00000000e+00 5.31955363e-01] [6.66666667e-01 3.33333333e-01 8.65288696e-01] [3.33333333e-01 6.66666667e-01 1.98622030e-01] [0.00000000e+00 0.00000000e+00 8.29605665e-01] [6.66666667e-01 3.33333333e-01 1.62938998e-01] [3.33333333e-01 6.66666667e-01 4.96272331e-01] [4.56646642e-17 0.00000000e+00 1.43753694e-01] [6.66666667e-01 3.33333333e-01 4.77087028e-01] [3.33333333e-01 6.66666667e-01 8.10420361e-01] [0.00000000e+00 0.00000000e+00 7.75261092e-01] [6.66666667e-01 3.33333333e-01 1.08594425e-01] [3.33333333e-01 6.66666667e-01 4.41927758e-01] [6.52666764e-18 0.00000000e+00 4.06475853e-01] [6.66666667e-01 3.33333333e-01 7.39809186e-01] [3.33333333e-01 6.66666667e-01 7.31425193e-02] [5.87166059e-17 0.00000000e+00 5.38236487e-02] [6.66666667e-01 3.33333333e-01 3.87156982e-01] [3.33333333e-01 6.66666667e-01 7.20490315e-01] [1.52292289e-17 3.08473999e-30 3.52008619e-01] [6.66666667e-01 3.33333333e-01 6.85341952e-01] [3.33333333e-01 6.66666667e-01 1.86752858e-02] [0.00000000e+00 0.00000000e+00 6.49891181e-01] [6.66666667e-01 3.33333333e-01 9.83224514e-01] [3.33333333e-01 6.66666667e-01 3.16557848e-01] [1.00000000e+00 1.43954533e-29 9.63898878e-01] [6.66666667e-01 3.33333333e-01 2.97232211e-01] [3.33333333e-01 6.66666667e-01 6.30565544e-01]] cellpar = Cell([[3.543500380719376, 3.6254328058683176e-17, 1.3358151202171994e-15], [-1.7717501903596884, 3.0687613480228055, -1.3369534890906557e-15], [4.273452762862721e-14, -2.441855970908922e-14, 81.79659050043993]]) forces = [[ 2.46991489e-25 -1.41131895e-25 4.72773987e-10] [ 2.46991489e-25 -1.41131895e-25 4.72773987e-10] [ 2.46992731e-25 -1.41129743e-25 4.72773987e-10] [-6.21716510e-25 3.55249733e-25 -1.19000356e-09] [-6.21715889e-25 3.55249195e-25 -1.19000356e-09] [-6.21715889e-25 3.55249195e-25 -1.19000356e-09] [-6.37937014e-25 3.64515059e-25 -1.22106371e-09] [-6.37935771e-25 3.64515059e-25 -1.22106371e-09] [-6.37938256e-25 3.64521515e-25 -1.22106371e-09] [ 1.58067175e-26 -9.03197711e-27 3.02550577e-11] [ 1.58067175e-26 -9.03197711e-27 3.02550577e-11] [ 1.58067175e-26 -9.03197711e-27 3.02550577e-11] [-4.09905812e-25 2.34222130e-25 -7.84576154e-10] [-4.09904569e-25 2.34222130e-25 -7.84576154e-10] [-4.09904569e-25 2.34222130e-25 -7.84576154e-10] [ 1.85907433e-24 -1.06227586e-24 3.55838117e-09] [ 1.85907433e-24 -1.06227586e-24 3.55838117e-09] [ 1.85906936e-24 -1.06227586e-24 3.55838117e-09] [-1.19233005e-25 6.81298802e-26 -2.28219517e-10] [-1.19233005e-25 6.81298802e-26 -2.28219517e-10] [-1.19233005e-25 6.81298802e-26 -2.28219517e-10] [-1.22360497e-24 6.99169187e-25 -2.34205688e-09] [-1.22360472e-24 6.99169187e-25 -2.34205688e-09] [-1.22360472e-24 6.99169187e-25 -2.34205688e-09] [-1.52157118e-24 8.69428282e-25 -2.91238591e-09] [-1.52157366e-24 8.69428282e-25 -2.91238591e-09] [-1.52157366e-24 8.69428282e-25 -2.91238591e-09] [ 3.74316408e-25 -2.13885571e-25 7.16460539e-10] [ 3.74316408e-25 -2.13887723e-25 7.16460539e-10] [ 3.74316408e-25 -2.13887723e-25 7.16460539e-10] [-1.90332216e-24 1.08756191e-24 -3.64307015e-09] [-1.90332247e-24 1.08756218e-24 -3.64307015e-09] [-1.90331998e-24 1.08756218e-24 -3.64307015e-09] [ 1.66249258e-24 -9.49951692e-25 3.18210650e-09] [ 1.66249258e-24 -9.49951692e-25 3.18210650e-09] [ 1.66249009e-24 -9.49951692e-25 3.18210650e-09] [-3.34847050e-25 1.91329073e-25 -6.40937470e-10] [-3.34852253e-25 1.91329073e-25 -6.40937470e-10] [-3.34852020e-25 1.91329073e-25 -6.40937470e-10] [-1.02781404e-25 5.87316119e-26 -1.96715844e-10] [-1.02782646e-25 5.87294601e-26 -1.96715844e-10] [-1.02781404e-25 5.87294601e-26 -1.96715844e-10] [ 1.91462985e-26 -1.09445213e-26 3.66472271e-11] [ 1.91487833e-26 -1.09402177e-26 3.66472271e-11] [ 1.91487833e-26 -1.09402177e-26 3.66472271e-11] [-2.11602796e-24 1.20910088e-24 -4.05021144e-09] [-2.11602796e-24 1.20910088e-24 -4.05021144e-09] [-2.11602796e-24 1.20910088e-24 -4.05021144e-09] [-6.67211865e-26 3.81244763e-26 -1.27737109e-10] [-6.67211865e-26 3.81244763e-26 -1.27737109e-10] [-6.67261560e-26 3.81244763e-26 -1.27737109e-10] [ 1.83246416e-24 -1.04707686e-24 3.50745001e-09] [ 1.83246292e-24 -1.04707579e-24 3.50745001e-09] [ 1.83246789e-24 -1.04707148e-24 3.50745001e-09] [ 3.02949486e-24 -1.73105695e-24 5.79864490e-09] [ 3.02949486e-24 -1.73105695e-24 5.79864490e-09] [ 3.02949486e-24 -1.73105695e-24 5.79864490e-09] [ 2.56893986e-25 -1.46786600e-25 4.91730372e-10] [ 2.56893986e-25 -1.46786600e-25 4.91730372e-10] [ 2.56898956e-25 -1.46786600e-25 4.91730372e-10] [-3.50924766e-25 2.00523131e-25 -6.71692212e-10] [-3.50924766e-25 2.00523131e-25 -6.71692212e-10] [-3.50927251e-25 2.00518827e-25 -6.71692212e-10] [ 1.11930951e-25 -6.39604950e-26 2.14195365e-10] [ 1.11930951e-25 -6.39604950e-26 2.14195365e-10] [ 1.11925982e-25 -6.39561913e-26 2.14195365e-10]] stress = [-9.62816151e-12 -9.62816151e-12 -4.74927837e-11 -3.64986734e-27 6.34307303e-27 -7.45327648e-28] energy per atom = -6.6838508161046075 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0