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: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== 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 16:59:37 -10.432655 8.2260 BFGS: 1 16:59:37 -38.045127 9.7373 BFGS: 2 16:59:37 -37.424062 8.8159 BFGS: 3 16:59:37 -40.263852 8.9664 BFGS: 4 16:59:37 -35.405482 8.5865 BFGS: 5 16:59:37 -37.387411 8.0286 BFGS: 6 16:59:37 -54.993728 8.2310 BFGS: 7 16:59:37 -56.274193 7.4190 BFGS: 8 16:59:37 -57.380593 6.6857 BFGS: 9 16:59:37 -58.385706 6.0869 BFGS: 10 16:59:37 -59.318209 5.5989 BFGS: 11 16:59:37 -60.196602 5.1936 BFGS: 12 16:59:37 -77.828858 4.1026 BFGS: 13 16:59:37 -78.698001 3.0815 BFGS: 14 16:59:37 -79.514684 2.3210 BFGS: 15 16:59:37 -72.014985 3.6152 BFGS: 16 16:59:37 -72.986482 3.5634 BFGS: 17 16:59:37 -73.857941 3.4268 BFGS: 18 16:59:37 -74.624676 3.1978 BFGS: 19 16:59:37 -75.282201 2.8856 BFGS: 20 16:59:37 -75.827005 2.5046 BFGS: 21 16:59:37 -80.681423 3.0879 BFGS: 22 16:59:37 -81.147204 2.9223 BFGS: 23 16:59:37 -81.489463 2.7749 BFGS: 24 16:59:37 -81.737965 2.6333 BFGS: 25 16:59:37 -81.928915 2.4911 BFGS: 26 16:59:37 -82.098274 2.3492 BFGS: 27 16:59:37 -82.269970 2.2125 BFGS: 28 16:59:37 -82.454045 2.0858 BFGS: 29 16:59:37 -82.653126 1.9728 BFGS: 30 16:59:37 -82.867664 1.8747 BFGS: 31 16:59:37 -83.073906 1.7970 BFGS: 32 16:59:37 -83.264841 1.7357 BFGS: 33 16:59:37 -83.443676 1.6938 BFGS: 34 16:59:37 -83.610939 1.6466 BFGS: 35 16:59:37 -83.765921 1.5965 BFGS: 36 16:59:37 -83.907908 1.5881 BFGS: 37 16:59:37 -84.036896 1.5855 BFGS: 38 16:59:37 -84.153741 1.5796 BFGS: 39 16:59:37 -84.259952 1.5718 BFGS: 40 16:59:37 -70.328740 3.1111 BFGS: 41 16:59:37 -70.416752 3.1187 BFGS: 42 16:59:37 -70.507562 3.1253 BFGS: 43 16:59:37 -70.601139 3.1315 BFGS: 44 16:59:37 -70.697452 3.1372 BFGS: 45 16:59:37 -70.796510 3.1422 BFGS: 46 16:59:37 -70.898378 3.1453 BFGS: 47 16:59:37 -71.003174 3.1454 BFGS: 48 16:59:37 -71.111067 3.1408 BFGS: 49 16:59:37 -71.222267 3.1296 BFGS: 50 16:59:37 -71.337027 3.1096 BFGS: 51 16:59:37 -71.455642 3.0783 BFGS: 52 16:59:37 -71.578455 3.0329 BFGS: 53 16:59:37 -71.705875 2.9703 BFGS: 54 16:59:37 -71.838414 2.8865 BFGS: 55 16:59:37 -71.976744 2.7769 BFGS: 56 16:59:37 -72.121833 2.6352 BFGS: 57 16:59:37 -72.275241 2.4526 BFGS: 58 16:59:37 -72.429759 2.2316 BFGS: 59 16:59:37 -72.586050 1.9722 BFGS: 60 16:59:37 -72.750801 1.6788 BFGS: 61 16:59:37 -72.922456 1.4599 BFGS: 62 16:59:37 -73.064118 1.5006 BFGS: 63 16:59:37 -73.171499 1.5707 BFGS: 64 16:59:37 -73.271484 1.6191 BFGS: 65 16:59:37 -73.365628 1.6367 BFGS: 66 16:59:37 -73.453314 1.6205 BFGS: 67 16:59:37 -73.534537 1.5689 BFGS: 68 16:59:37 -73.610443 1.4812 BFGS: 69 16:59:37 -73.683235 1.3564 BFGS: 70 16:59:37 -73.755844 1.1937 BFGS: 71 16:59:37 -73.831563 0.9915 BFGS: 72 16:59:37 -73.913909 0.8306 BFGS: 73 16:59:37 -74.006980 0.8261 BFGS: 74 16:59:37 -74.116729 0.8290 BFGS: 75 16:59:37 -74.214433 0.8718 BFGS: 76 16:59:37 -74.300081 0.9574 BFGS: 77 16:59:37 -69.626375 2.4991 BFGS: 78 16:59:37 -69.801782 2.4067 BFGS: 79 16:59:37 -69.986414 2.0740 BFGS: 80 16:59:37 -70.164538 1.7661 BFGS: 81 16:59:37 -70.339463 1.4483 BFGS: 82 16:59:37 -70.511738 1.4827 BFGS: 83 16:59:37 -58.586993 6.0821 BFGS: 84 16:59:37 -58.752283 5.8094 BFGS: 85 16:59:37 -58.963453 5.6063 BFGS: 86 16:59:37 -59.172889 5.4831 BFGS: 87 16:59:37 -59.399731 5.3784 BFGS: 88 16:59:37 -59.644754 5.2670 BFGS: 89 16:59:37 -59.904613 5.1362 BFGS: 90 16:59:37 -60.174620 4.9797 BFGS: 91 16:59:37 -60.450145 4.7947 BFGS: 92 16:59:37 -60.727410 4.5807 BFGS: 93 16:59:37 -61.003697 4.3378 BFGS: 94 16:59:37 -61.277130 4.0664 BFGS: 95 16:59:37 -61.546247 3.7663 BFGS: 96 16:59:37 -61.809543 3.4370 BFGS: 97 16:59:37 -62.065048 3.0775 BFGS: 98 16:59:37 -62.309981 2.6864 BFGS: 99 16:59:37 -62.540522 2.2630 BFGS: 100 16:59:37 -62.751766 1.8077 BFGS: 101 16:59:37 -62.937948 1.3243 BFGS: 102 16:59:37 -63.093032 0.8277 BFGS: 103 16:59:37 -63.211766 0.6325 BFGS: 104 16:59:37 -63.291831 0.6814 BFGS: 105 16:59:37 -63.328714 0.6952 BFGS: 106 16:59:37 -63.394184 0.8329 BFGS: 107 16:59:37 -63.429031 0.8856 BFGS: 108 16:59:37 -63.466037 0.8683 BFGS: 109 16:59:37 -63.500330 0.8442 BFGS: 110 16:59:37 -63.535752 0.8279 BFGS: 111 16:59:37 -63.572597 0.8176 BFGS: 112 16:59:37 -63.610587 0.8113 BFGS: 113 16:59:37 -63.649385 0.8078 BFGS: 114 16:59:37 -63.688672 0.8062 BFGS: 115 16:59:37 -60.611685 1.0709 BFGS: 116 16:59:37 -60.734180 1.0488 BFGS: 117 16:59:37 -60.858875 0.9910 BFGS: 118 16:59:37 -60.949620 0.9375 BFGS: 119 16:59:37 -61.034651 0.8878 BFGS: 120 16:59:37 -61.120317 0.8409 BFGS: 121 16:59:37 -61.204823 0.8067 BFGS: 122 16:59:37 -61.287843 0.7941 BFGS: 123 16:59:37 -61.369803 0.7804 BFGS: 124 16:59:37 -61.450735 0.7661 BFGS: 125 16:59:37 -61.530535 0.7514 BFGS: 126 16:59:37 -61.609056 0.7365 BFGS: 127 16:59:37 -58.254911 1.6695 BFGS: 128 16:59:37 -58.314752 1.7202 BFGS: 129 16:59:37 -58.371698 1.7776 BFGS: 130 16:59:37 -58.426448 1.8349 BFGS: 131 16:59:37 -58.479620 1.8918 BFGS: 132 16:59:37 -58.531647 1.9480 BFGS: 133 16:59:37 -58.582851 2.0032 BFGS: 134 16:59:37 -58.633475 2.0571 BFGS: 135 16:59:37 -58.683715 2.1098 BFGS: 136 16:59:37 -58.733726 2.1609 BFGS: 137 16:59:37 -58.783644 2.2103 BFGS: 138 16:59:37 -58.833586 2.2578 BFGS: 139 16:59:37 -58.883657 2.3033 BFGS: 140 16:59:37 -58.933958 2.3467 BFGS: 141 16:59:37 -58.984583 2.3876 BFGS: 142 16:59:37 -59.035628 2.4260 BFGS: 143 16:59:37 -59.087186 2.4615 BFGS: 144 16:59:37 -59.139356 2.4941 BFGS: 145 16:59:37 -59.192237 2.5235 BFGS: 146 16:59:37 -59.245935 2.5494 BFGS: 147 16:59:37 -59.300561 2.5716 BFGS: 148 16:59:37 -59.356232 2.5897 BFGS: 149 16:59:37 -59.413074 2.6034 BFGS: 150 16:59:38 -59.471221 2.6123 BFGS: 151 16:59:38 -59.530816 2.6157 BFGS: 152 16:59:38 -59.592017 2.6132 BFGS: 153 16:59:38 -59.654996 2.6038 BFGS: 154 16:59:38 -59.719958 2.5863 BFGS: 155 16:59:38 -59.787161 2.5587 BFGS: 156 16:59:38 -59.856997 2.5178 BFGS: 157 16:59:38 -59.920331 2.4660 BFGS: 158 16:59:38 -59.975826 2.4045 BFGS: 159 16:59:38 -60.025708 2.3323 BFGS: 160 16:59:38 -60.073291 2.2469 BFGS: 161 16:59:38 -60.118954 2.1598 BFGS: 162 16:59:38 -60.148827 2.1192 BFGS: 163 16:59:38 -60.176375 2.0956 BFGS: 164 16:59:38 -60.202909 2.0820 BFGS: 165 16:59:38 -60.227597 2.0751 BFGS: 166 16:59:38 -60.248229 2.0725 BFGS: 167 16:59:38 -60.266286 2.0717 BFGS: 168 16:59:38 -60.282908 2.0709 BFGS: 169 16:59:38 -60.299025 2.0692 BFGS: 170 16:59:38 -60.315400 2.0658 BFGS: 171 16:59:38 -60.332652 2.0604 BFGS: 172 16:59:38 -60.351288 2.0527 BFGS: 173 16:59:38 -60.371732 2.0429 BFGS: 174 16:59:38 -60.394365 2.0310 BFGS: 175 16:59:38 -60.419555 2.0171 BFGS: 176 16:59:38 -60.447689 2.0018 BFGS: 177 16:59:38 -60.479207 1.9855 BFGS: 178 16:59:38 -60.514642 1.9693 BFGS: 179 16:59:38 -60.554693 1.9544 BFGS: 180 16:59:38 -60.600351 1.9435 BFGS: 181 16:59:38 -60.653213 1.9417 BFGS: 182 16:59:38 -60.700809 1.9546 BFGS: 183 16:59:38 -60.741355 1.9812 BFGS: 184 16:59:38 -60.777481 2.0201 BFGS: 185 16:59:38 -60.810917 2.0700 BFGS: 186 16:59:38 -60.842844 2.1294 BFGS: 187 16:59:38 -60.873301 2.1942 BFGS: 188 16:59:38 -60.894121 2.2368 BFGS: 189 16:59:38 -60.910700 2.2634 BFGS: 190 16:59:38 -60.924829 2.2781 BFGS: 191 16:59:38 -60.937131 2.2833 BFGS: 192 16:59:38 -60.947790 2.2806 BFGS: 193 16:59:38 -60.956820 2.2710 BFGS: 194 16:59:38 -60.964168 2.2550 BFGS: 195 16:59:38 -60.969785 2.2326 BFGS: 196 16:59:38 -60.973253 2.2089 BFGS: 197 16:59:38 -60.975198 2.1926 BFGS: 198 16:59:38 -60.976961 2.1783 BFGS: 199 16:59:38 -60.978107 2.1737 BFGS: 200 16:59:38 -60.978917 2.1764 BFGS: 201 16:59:38 -60.979378 2.1827 BFGS: 202 16:59:38 -60.979738 2.1917 BFGS: 203 16:59:38 -60.980004 2.1999 BFGS: 204 16:59:38 -60.980255 2.2077 BFGS: 205 16:59:38 -60.980400 2.2103 BFGS: 206 16:59:38 -60.980487 2.2099 BFGS: 207 16:59:38 -60.980532 2.2084 BFGS: 208 16:59:38 -60.980558 2.2070 BFGS: 209 16:59:38 -60.980571 2.2063 BFGS: 210 16:59:38 -60.980579 2.2062 BFGS: 211 16:59:38 -60.980583 2.2065 BFGS: 212 16:59:38 -60.980585 2.2072 BFGS: 213 16:59:38 -60.980586 2.2075 BFGS: 214 16:59:38 -60.980586 2.2082 BFGS: 215 16:59:38 -60.980586 2.2083 BFGS: 216 16:59:38 -60.980586 2.2083 BFGS: 217 16:59:38 -60.980586 2.2084 BFGS: 218 16:59:38 -60.980586 2.2084 BFGS: 219 16:59:38 -60.980587 2.2084 BFGS: 220 16:59:38 -60.980587 2.2085 BFGS: 221 16:59:38 -60.980587 2.2087 BFGS: 222 16:59:38 -60.980588 2.2089 BFGS: 223 16:59:38 -60.980589 2.2094 BFGS: 224 16:59:38 -60.980593 2.2102 BFGS: 225 16:59:38 -60.980604 2.2115 BFGS: 226 16:59:38 -60.980631 2.2137 BFGS: 227 16:59:38 -60.980704 2.2171 BFGS: 228 16:59:38 -60.980892 2.2226 BFGS: 229 16:59:38 -60.981387 2.2311 BFGS: 230 16:59:38 -60.982681 2.2436 BFGS: 231 16:59:38 -60.986063 2.2607 BFGS: 232 16:59:38 -60.994861 2.2791 BFGS: 233 16:59:38 -61.017440 2.2827 BFGS: 234 16:59:38 -61.073077 2.2149 BFGS: 235 16:59:38 -61.175385 1.9857 BFGS: 236 16:59:38 -61.284748 1.6865 BFGS: 237 16:59:38 -61.399073 1.3546 BFGS: 238 16:59:38 -61.511617 1.0128 BFGS: 239 16:59:38 -61.615236 0.7203 BFGS: 240 16:59:38 -61.693606 0.5357 BFGS: 241 16:59:38 -61.739482 0.4548 BFGS: 242 16:59:38 -61.759083 0.4318 BFGS: 243 16:59:38 -61.760724 0.4234 BFGS: 244 16:59:38 -61.761108 0.4214 BFGS: 245 16:59:38 -61.761492 0.4196 BFGS: 246 16:59:38 -61.761539 0.4201 BFGS: 247 16:59:38 -61.761656 0.4214 BFGS: 248 16:59:38 -61.761833 0.4224 BFGS: 249 16:59:38 -61.762396 0.4235 BFGS: 250 16:59:38 -61.763738 0.4231 BFGS: 251 16:59:38 -61.767255 0.4170 BFGS: 252 16:59:38 -61.775714 0.3946 BFGS: 253 16:59:38 -61.788449 0.3568 BFGS: 254 16:59:38 -61.802118 0.3274 BFGS: 255 16:59:38 -61.816465 0.3050 BFGS: 256 16:59:38 -61.830826 0.2733 BFGS: 257 16:59:38 -61.844428 0.2344 BFGS: 258 16:59:38 -61.856501 0.1899 BFGS: 259 16:59:38 -61.866354 0.1408 BFGS: 260 16:59:38 -61.873413 0.0882 BFGS: 261 16:59:38 -61.877196 0.0321 BFGS: 262 16:59:38 -61.877715 0.0044 BFGS: 263 16:59:38 -61.877720 0.0021 BFGS: 264 16:59:38 -61.877722 0.0001 BFGS: 265 16:59:38 -61.877722 0.0001 BFGS: 266 16:59:38 -61.877722 0.0000 BFGS: 267 16:59:38 -61.877722 0.0000 BFGS: 268 16:59:38 -61.877722 0.0000 BFGS: 269 16:59:38 -61.877722 0.0000 BFGS: 270 16:59:38 -61.877722 0.0000 BFGS: 271 16:59:38 -61.877722 0.0000 BFGS: 272 16:59:38 -61.877722 0.0000 BFGS: 273 16:59:38 -61.877722 0.0000 Minimization converged after 273 steps. Maximum force component: 3.8002644321341594e-09 eV/Angstrom Maximum stress component: 1.2781556074364315e-10 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 = [[0.74841586 0.25 0.06245922] [0.75158414 0.75 0.56245922] [0.25158414 0.75 0.93754078] [0.24841586 0.25 0.43754078] [0.1515089 0.25 0.92345163] [0.3484911 0.75 0.42345163] [0.8484911 0.75 0.07654837] [0.6515089 0.25 0.57654837] [0.55039915 0.25 0.06269251] [0.94960085 0.75 0.56269251] [0.44960085 0.75 0.93730749] [0.05039915 0.25 0.43730749] [0.44611348 0.25 0.58078862] [0.05388652 0.75 0.08078862] [0.55388652 0.75 0.41921138] [0.94611348 0.25 0.91921138]] cellpar = Cell([[10.021169196968323, -1.9918858965175043e-36, 0.0], [4.201939222916758e-36, 3.19588590955113, 0.0], [0.0, 0.0, 3.3165118959996884]]) forces = [[-5.26665506e-10 1.04684151e-46 4.46907192e-10] [ 5.26665506e-10 6.30277363e-31 4.46907192e-10] [ 5.26665506e-10 -1.04684151e-46 -4.46907192e-10] [-5.26665506e-10 -6.30277363e-31 -4.46907192e-10] [-3.80026443e-09 6.30277363e-30 1.77432159e-09] [ 3.80026443e-09 1.26055473e-30 1.77432159e-09] [ 3.80026443e-09 1.26055473e-30 -1.77432159e-09] [-3.80026443e-09 -1.26055473e-30 -1.77432159e-09] [-1.94337931e-10 3.86281258e-47 2.55231963e-09] [ 1.94337931e-10 -3.86281258e-47 2.55231963e-09] [ 1.94337931e-10 -3.86281258e-47 -2.55231963e-09] [-1.94337931e-10 3.86281258e-47 -2.55231963e-09] [ 1.51479088e-09 -3.01091673e-46 -3.09674230e-09] [-1.51479088e-09 -1.26055473e-30 -3.09674230e-09] [-1.51479088e-09 3.01091673e-46 3.09674230e-09] [ 1.51479088e-09 1.26055473e-30 3.09674230e-09]] stress = [ 1.27815561e-10 1.02025564e-11 2.88117433e-11 0.00000000e+00 0.00000000e+00 -1.23157475e-32] energy per atom = -3.86735765118013 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0