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 09:44:49 -10.432655 8.226018 BFGS: 1 09:44:49 -38.045127 9.737310 BFGS: 2 09:44:49 -37.424062 8.815898 BFGS: 3 09:44:49 -40.263852 8.966424 BFGS: 4 09:44:49 -35.405482 8.586495 BFGS: 5 09:44:49 -37.387411 8.028639 BFGS: 6 09:44:49 -54.993728 8.231024 BFGS: 7 09:44:49 -56.274193 7.419010 BFGS: 8 09:44:49 -57.380593 6.685729 BFGS: 9 09:44:49 -58.385706 6.086892 BFGS: 10 09:44:49 -59.318209 5.598890 BFGS: 11 09:44:49 -60.196602 5.193644 BFGS: 12 09:44:49 -77.828858 4.102605 BFGS: 13 09:44:49 -78.698001 3.081460 BFGS: 14 09:44:49 -79.514684 2.321011 BFGS: 15 09:44:49 -72.014985 3.615163 BFGS: 16 09:44:49 -72.986482 3.563438 BFGS: 17 09:44:49 -73.857941 3.426803 BFGS: 18 09:44:49 -74.624676 3.197847 BFGS: 19 09:44:49 -75.282201 2.885641 BFGS: 20 09:44:49 -75.827005 2.504594 BFGS: 21 09:44:49 -80.681423 3.087903 BFGS: 22 09:44:49 -81.147204 2.922295 BFGS: 23 09:44:49 -81.489463 2.774931 BFGS: 24 09:44:49 -81.737965 2.633303 BFGS: 25 09:44:49 -81.928915 2.491139 BFGS: 26 09:44:49 -82.098274 2.349177 BFGS: 27 09:44:49 -82.269970 2.212454 BFGS: 28 09:44:49 -82.454045 2.085836 BFGS: 29 09:44:49 -82.653126 1.972760 BFGS: 30 09:44:49 -82.867664 1.874710 BFGS: 31 09:44:49 -83.073906 1.797016 BFGS: 32 09:44:49 -83.264841 1.735742 BFGS: 33 09:44:49 -83.443676 1.693774 BFGS: 34 09:44:49 -83.610939 1.646615 BFGS: 35 09:44:49 -83.765921 1.596501 BFGS: 36 09:44:49 -83.907908 1.588101 BFGS: 37 09:44:49 -84.036896 1.585493 BFGS: 38 09:44:49 -84.153741 1.579580 BFGS: 39 09:44:49 -84.259952 1.571786 BFGS: 40 09:44:49 -70.328740 3.111096 BFGS: 41 09:44:49 -70.416752 3.118655 BFGS: 42 09:44:49 -70.507562 3.125267 BFGS: 43 09:44:49 -70.601139 3.131457 BFGS: 44 09:44:49 -70.697452 3.137244 BFGS: 45 09:44:49 -70.796510 3.142167 BFGS: 46 09:44:50 -70.898378 3.145324 BFGS: 47 09:44:50 -71.003174 3.145424 BFGS: 48 09:44:50 -71.111067 3.140836 BFGS: 49 09:44:50 -71.222267 3.129638 BFGS: 50 09:44:50 -71.337027 3.109629 BFGS: 51 09:44:50 -71.455642 3.078331 BFGS: 52 09:44:50 -71.578455 3.032943 BFGS: 53 09:44:50 -71.705875 2.970253 BFGS: 54 09:44:50 -71.838414 2.886457 BFGS: 55 09:44:50 -71.976744 2.776851 BFGS: 56 09:44:50 -72.121833 2.635223 BFGS: 57 09:44:50 -72.275241 2.452577 BFGS: 58 09:44:50 -72.429759 2.231608 BFGS: 59 09:44:50 -72.586050 1.972184 BFGS: 60 09:44:50 -72.750801 1.678837 BFGS: 61 09:44:50 -72.922456 1.459898 BFGS: 62 09:44:50 -73.064118 1.500565 BFGS: 63 09:44:50 -73.171499 1.570703 BFGS: 64 09:44:50 -73.271484 1.619132 BFGS: 65 09:44:50 -73.365628 1.636704 BFGS: 66 09:44:50 -73.453314 1.620451 BFGS: 67 09:44:50 -73.534537 1.568927 BFGS: 68 09:44:50 -73.610443 1.481173 BFGS: 69 09:44:50 -73.683235 1.356405 BFGS: 70 09:44:50 -73.755844 1.193731 BFGS: 71 09:44:50 -73.831563 0.991453 BFGS: 72 09:44:50 -73.913909 0.830556 BFGS: 73 09:44:50 -74.006980 0.826103 BFGS: 74 09:44:50 -74.116729 0.828964 BFGS: 75 09:44:50 -74.214433 0.871757 BFGS: 76 09:44:50 -74.300081 0.957381 BFGS: 77 09:44:50 -69.626375 2.499112 BFGS: 78 09:44:50 -69.801782 2.406750 BFGS: 79 09:44:50 -69.986414 2.074013 BFGS: 80 09:44:50 -70.164538 1.766132 BFGS: 81 09:44:50 -70.339463 1.448286 BFGS: 82 09:44:50 -70.511738 1.482670 BFGS: 83 09:44:50 -58.586993 6.082095 BFGS: 84 09:44:50 -58.752283 5.809422 BFGS: 85 09:44:50 -58.963453 5.606303 BFGS: 86 09:44:50 -59.172889 5.483093 BFGS: 87 09:44:50 -59.399731 5.378386 BFGS: 88 09:44:50 -59.644754 5.267001 BFGS: 89 09:44:50 -59.904613 5.136234 BFGS: 90 09:44:50 -60.174620 4.979697 BFGS: 91 09:44:50 -60.450145 4.794720 BFGS: 92 09:44:50 -60.727410 4.580684 BFGS: 93 09:44:50 -61.003697 4.337816 BFGS: 94 09:44:50 -61.277130 4.066398 BFGS: 95 09:44:50 -61.546247 3.766342 BFGS: 96 09:44:50 -61.809543 3.437046 BFGS: 97 09:44:50 -62.065048 3.077467 BFGS: 98 09:44:50 -62.309981 2.686392 BFGS: 99 09:44:50 -62.540522 2.262966 BFGS: 100 09:44:50 -62.751766 1.807650 BFGS: 101 09:44:50 -62.937948 1.324310 BFGS: 102 09:44:50 -63.093032 0.827707 BFGS: 103 09:44:50 -63.211766 0.632545 BFGS: 104 09:44:50 -63.291831 0.681364 BFGS: 105 09:44:50 -63.328714 0.695223 BFGS: 106 09:44:50 -63.394184 0.832855 BFGS: 107 09:44:50 -63.429031 0.885618 BFGS: 108 09:44:50 -63.466037 0.868267 BFGS: 109 09:44:50 -63.500330 0.844246 BFGS: 110 09:44:50 -63.535752 0.827897 BFGS: 111 09:44:50 -63.572597 0.817608 BFGS: 112 09:44:50 -63.610587 0.811331 BFGS: 113 09:44:50 -63.649385 0.807785 BFGS: 114 09:44:50 -63.688672 0.806192 BFGS: 115 09:44:50 -60.611685 1.070896 BFGS: 116 09:44:50 -60.734180 1.048820 BFGS: 117 09:44:50 -60.858875 0.991018 BFGS: 118 09:44:50 -60.949620 0.937502 BFGS: 119 09:44:50 -61.034651 0.887777 BFGS: 120 09:44:50 -61.120317 0.840874 BFGS: 121 09:44:50 -61.204823 0.806691 BFGS: 122 09:44:50 -61.287843 0.794091 BFGS: 123 09:44:50 -61.369803 0.780414 BFGS: 124 09:44:50 -61.450735 0.766086 BFGS: 125 09:44:50 -61.530535 0.751394 BFGS: 126 09:44:50 -61.609056 0.736535 BFGS: 127 09:44:50 -58.254911 1.669459 BFGS: 128 09:44:50 -58.314752 1.720168 BFGS: 129 09:44:50 -58.371698 1.777577 BFGS: 130 09:44:50 -58.426448 1.834907 BFGS: 131 09:44:50 -58.479620 1.891816 BFGS: 132 09:44:50 -58.531647 1.947978 BFGS: 133 09:44:50 -58.582851 2.003151 BFGS: 134 09:44:50 -58.633475 2.057140 BFGS: 135 09:44:50 -58.683715 2.109766 BFGS: 136 09:44:50 -58.733726 2.160865 BFGS: 137 09:44:50 -58.783644 2.210272 BFGS: 138 09:44:50 -58.833586 2.257822 BFGS: 139 09:44:50 -58.883657 2.303343 BFGS: 140 09:44:50 -58.933958 2.346663 BFGS: 141 09:44:50 -58.984583 2.387598 BFGS: 142 09:44:50 -59.035628 2.425960 BFGS: 143 09:44:50 -59.087186 2.461547 BFGS: 144 09:44:50 -59.139356 2.494146 BFGS: 145 09:44:50 -59.192237 2.523528 BFGS: 146 09:44:50 -59.245935 2.549442 BFGS: 147 09:44:50 -59.300561 2.571611 BFGS: 148 09:44:50 -59.356232 2.589721 BFGS: 149 09:44:50 -59.413074 2.603412 BFGS: 150 09:44:50 -59.471221 2.612260 BFGS: 151 09:44:50 -59.530816 2.615746 BFGS: 152 09:44:50 -59.592017 2.613218 BFGS: 153 09:44:50 -59.654996 2.603806 BFGS: 154 09:44:50 -59.719958 2.586278 BFGS: 155 09:44:50 -59.787161 2.558724 BFGS: 156 09:44:50 -59.856997 2.517752 BFGS: 157 09:44:50 -59.920331 2.465964 BFGS: 158 09:44:50 -59.975826 2.404507 BFGS: 159 09:44:50 -60.025708 2.332288 BFGS: 160 09:44:50 -60.073291 2.246907 BFGS: 161 09:44:50 -60.118954 2.159823 BFGS: 162 09:44:50 -60.148827 2.119197 BFGS: 163 09:44:50 -60.176375 2.095642 BFGS: 164 09:44:50 -60.202909 2.081999 BFGS: 165 09:44:50 -60.227597 2.075065 BFGS: 166 09:44:50 -60.248229 2.072493 BFGS: 167 09:44:50 -60.266286 2.071658 BFGS: 168 09:44:50 -60.282908 2.070907 BFGS: 169 09:44:50 -60.299025 2.069172 BFGS: 170 09:44:50 -60.315400 2.065787 BFGS: 171 09:44:50 -60.332652 2.060371 BFGS: 172 09:44:50 -60.351288 2.052750 BFGS: 173 09:44:50 -60.371732 2.042907 BFGS: 174 09:44:51 -60.394365 2.030954 BFGS: 175 09:44:51 -60.419555 2.017125 BFGS: 176 09:44:51 -60.447689 2.001798 BFGS: 177 09:44:51 -60.479207 1.985546 BFGS: 178 09:44:51 -60.514642 1.969260 BFGS: 179 09:44:51 -60.554693 1.954384 BFGS: 180 09:44:51 -60.600351 1.943467 BFGS: 181 09:44:51 -60.653213 1.941669 BFGS: 182 09:44:51 -60.700809 1.954596 BFGS: 183 09:44:51 -60.741355 1.981199 BFGS: 184 09:44:51 -60.777481 2.020103 BFGS: 185 09:44:51 -60.810917 2.069990 BFGS: 186 09:44:51 -60.842844 2.129384 BFGS: 187 09:44:51 -60.873301 2.194209 BFGS: 188 09:44:51 -60.894121 2.236780 BFGS: 189 09:44:51 -60.910700 2.263418 BFGS: 190 09:44:51 -60.924829 2.278099 BFGS: 191 09:44:51 -60.937131 2.283283 BFGS: 192 09:44:51 -60.947790 2.280564 BFGS: 193 09:44:51 -60.956820 2.270965 BFGS: 194 09:44:51 -60.964168 2.255022 BFGS: 195 09:44:51 -60.969785 2.232593 BFGS: 196 09:44:51 -60.973253 2.208913 BFGS: 197 09:44:51 -60.975198 2.192624 BFGS: 198 09:44:51 -60.976961 2.178251 BFGS: 199 09:44:51 -60.978107 2.173748 BFGS: 200 09:44:51 -60.978917 2.176420 BFGS: 201 09:44:51 -60.979378 2.182702 BFGS: 202 09:44:51 -60.979738 2.191732 BFGS: 203 09:44:51 -60.980004 2.199878 BFGS: 204 09:44:51 -60.980255 2.207662 BFGS: 205 09:44:51 -60.980400 2.210334 BFGS: 206 09:44:51 -60.980487 2.209902 BFGS: 207 09:44:51 -60.980532 2.208424 BFGS: 208 09:44:51 -60.980558 2.206956 BFGS: 209 09:44:51 -60.980571 2.206293 BFGS: 210 09:44:51 -60.980579 2.206164 BFGS: 211 09:44:51 -60.980583 2.206481 BFGS: 212 09:44:51 -60.980585 2.207171 BFGS: 213 09:44:51 -60.980586 2.207540 BFGS: 214 09:44:51 -60.980586 2.208192 BFGS: 215 09:44:51 -60.980586 2.208279 BFGS: 216 09:44:51 -60.980586 2.208346 BFGS: 217 09:44:51 -60.980586 2.208351 BFGS: 218 09:44:51 -60.980586 2.208377 BFGS: 219 09:44:51 -60.980587 2.208405 BFGS: 220 09:44:51 -60.980587 2.208505 BFGS: 221 09:44:51 -60.980587 2.208656 BFGS: 222 09:44:51 -60.980588 2.208944 BFGS: 223 09:44:51 -60.980589 2.209417 BFGS: 224 09:44:51 -60.980593 2.210218 BFGS: 225 09:44:51 -60.980604 2.211532 BFGS: 226 09:44:51 -60.980631 2.213680 BFGS: 227 09:44:51 -60.980704 2.217134 BFGS: 228 09:44:51 -60.980892 2.222612 BFGS: 229 09:44:51 -60.981387 2.231081 BFGS: 230 09:44:51 -60.982681 2.243633 BFGS: 231 09:44:51 -60.986063 2.260678 BFGS: 232 09:44:51 -60.994861 2.279064 BFGS: 233 09:44:51 -61.017440 2.282697 BFGS: 234 09:44:51 -61.073077 2.214885 BFGS: 235 09:44:51 -61.175385 1.985715 BFGS: 236 09:44:51 -61.284748 1.686454 BFGS: 237 09:44:51 -61.399073 1.354586 BFGS: 238 09:44:51 -61.511617 1.012824 BFGS: 239 09:44:51 -61.615236 0.720329 BFGS: 240 09:44:51 -61.693606 0.535713 BFGS: 241 09:44:51 -61.739482 0.454822 BFGS: 242 09:44:51 -61.759083 0.431766 BFGS: 243 09:44:51 -61.760724 0.423353 BFGS: 244 09:44:51 -61.761108 0.421360 BFGS: 245 09:44:51 -61.761492 0.419606 BFGS: 246 09:44:51 -61.761539 0.420103 BFGS: 247 09:44:51 -61.761656 0.421413 BFGS: 248 09:44:51 -61.761833 0.422394 BFGS: 249 09:44:51 -61.762396 0.423515 BFGS: 250 09:44:51 -61.763738 0.423074 BFGS: 251 09:44:51 -61.767255 0.416962 BFGS: 252 09:44:51 -61.775714 0.394598 BFGS: 253 09:44:51 -61.788449 0.356757 BFGS: 254 09:44:51 -61.802118 0.327434 BFGS: 255 09:44:51 -61.816465 0.305014 BFGS: 256 09:44:51 -61.830826 0.273329 BFGS: 257 09:44:51 -61.844428 0.234422 BFGS: 258 09:44:51 -61.856501 0.189858 BFGS: 259 09:44:51 -61.866354 0.140837 BFGS: 260 09:44:51 -61.873413 0.088166 BFGS: 261 09:44:51 -61.877196 0.032053 BFGS: 262 09:44:51 -61.877715 0.004385 BFGS: 263 09:44:51 -61.877720 0.002133 BFGS: 264 09:44:51 -61.877722 0.000141 BFGS: 265 09:44:51 -61.877722 0.000061 BFGS: 266 09:44:51 -61.877722 0.000015 BFGS: 267 09:44:51 -61.877722 0.000005 BFGS: 268 09:44:51 -61.877722 0.000001 BFGS: 269 09:44:51 -61.877722 0.000000 BFGS: 270 09:44:51 -61.877722 0.000000 BFGS: 271 09:44:51 -61.877722 0.000000 BFGS: 272 09:44:51 -61.877722 0.000000 BFGS: 273 09:44:51 -61.877722 0.000000 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