element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 17:44:51 116.220339 83.772919 BFGS: 1 17:44:51 108.008645 80.479932 BFGS: 2 17:44:51 100.119315 77.301843 BFGS: 3 17:44:51 92.435616 74.181833 BFGS: 4 17:44:51 84.597505 70.940441 BFGS: 5 17:44:51 77.314325 67.934742 BFGS: 6 17:44:51 70.448218 65.097524 BFGS: 7 17:44:51 63.880001 62.370521 BFGS: 8 17:44:51 57.571493 59.735949 BFGS: 9 17:44:51 51.505342 57.186408 BFGS: 10 17:44:51 45.669603 54.717150 BFGS: 11 17:44:51 40.053968 52.324195 BFGS: 12 17:44:51 34.648774 50.003824 BFGS: 13 17:44:51 29.444711 47.752434 BFGS: 14 17:44:51 24.432723 45.566488 BFGS: 15 17:44:51 19.603978 43.442492 BFGS: 16 17:44:51 14.949854 41.376992 BFGS: 17 17:44:51 10.461932 39.366563 BFGS: 18 17:44:51 6.132008 37.407812 BFGS: 19 17:44:51 1.952102 35.497376 BFGS: 20 17:44:51 -2.085515 33.631930 BFGS: 21 17:44:51 -5.988292 31.808193 BFGS: 22 17:44:51 -9.763336 30.022947 BFGS: 23 17:44:51 -13.417334 28.273062 BFGS: 24 17:44:51 -16.956442 26.555539 BFGS: 25 17:44:51 -20.386116 24.867565 BFGS: 26 17:44:51 -23.710884 23.206607 BFGS: 27 17:44:51 -26.934023 21.570531 BFGS: 28 17:44:51 -30.057104 19.957785 BFGS: 29 17:44:51 -33.079386 18.367645 BFGS: 30 17:44:51 -35.996984 16.800555 BFGS: 31 17:44:51 -38.801804 15.258574 BFGS: 32 17:44:51 -41.480224 13.745935 BFGS: 33 17:44:51 -44.011629 12.269698 BFGS: 34 17:44:51 -46.372334 10.839728 BFGS: 35 17:44:51 -48.532205 9.486821 BFGS: 36 17:44:51 -50.449438 8.227978 BFGS: 37 17:44:51 -52.052231 7.053737 BFGS: 38 17:44:51 -53.310349 5.984037 BFGS: 39 17:44:51 -54.207608 5.041646 BFGS: 40 17:44:52 -54.754929 4.236798 BFGS: 41 17:44:52 -55.008615 3.569987 BFGS: 42 17:44:52 -55.080020 3.300466 BFGS: 43 17:44:52 -55.152141 2.971562 BFGS: 44 17:44:52 -55.227399 2.702630 BFGS: 45 17:44:52 -55.302859 2.581255 BFGS: 46 17:44:52 -55.379159 2.645355 BFGS: 47 17:44:52 -55.457246 2.678354 BFGS: 48 17:44:52 -55.536911 2.692853 BFGS: 49 17:44:52 -55.617840 2.695041 BFGS: 50 17:44:52 -55.699753 2.688406 BFGS: 51 17:44:52 -55.782414 2.675121 BFGS: 52 17:44:52 -55.865625 2.656644 BFGS: 53 17:44:52 -55.949219 2.634014 BFGS: 54 17:44:52 -56.033045 2.608006 BFGS: 55 17:44:52 -56.116977 2.579222 BFGS: 56 17:44:52 -56.200897 2.548145 BFGS: 57 17:44:52 -56.284706 2.515169 BFGS: 58 17:44:52 -56.368313 2.480626 BFGS: 59 17:44:52 -56.451639 2.444795 BFGS: 60 17:44:52 -56.534615 2.407919 BFGS: 61 17:44:52 -56.617182 2.370206 BFGS: 62 17:44:52 -56.699288 2.331838 BFGS: 63 17:44:52 -56.780890 2.292976 BFGS: 64 17:44:52 -56.861954 2.253762 BFGS: 65 17:44:52 -56.942448 2.214319 BFGS: 66 17:44:52 -57.022353 2.174759 BFGS: 67 17:44:52 -57.101650 2.135181 BFGS: 68 17:44:52 -57.180328 2.095674 BFGS: 69 17:44:52 -57.258382 2.056315 BFGS: 70 17:44:52 -57.335809 2.017177 BFGS: 71 17:44:52 -57.412612 1.978321 BFGS: 72 17:44:52 -57.488799 1.939807 BFGS: 73 17:44:52 -57.564378 1.901685 BFGS: 74 17:44:52 -57.639365 1.864002 BFGS: 75 17:44:52 -57.713775 1.826801 BFGS: 76 17:44:52 -57.787630 1.790121 BFGS: 77 17:44:52 -57.860952 1.753997 BFGS: 78 17:44:52 -57.933767 1.718461 BFGS: 79 17:44:52 -58.006104 1.683542 BFGS: 80 17:44:52 -58.077995 1.649268 BFGS: 81 17:44:52 -58.149474 1.615662 BFGS: 82 17:44:52 -58.220576 1.582749 BFGS: 83 17:44:52 -58.291340 1.550547 BFGS: 84 17:44:52 -58.361808 1.519075 BFGS: 85 17:44:52 -58.432023 1.488351 BFGS: 86 17:44:52 -58.502030 1.458389 BFGS: 87 17:44:52 -58.571875 1.429203 BFGS: 88 17:44:52 -58.641610 1.400804 BFGS: 89 17:44:52 -58.711283 1.373203 BFGS: 90 17:44:52 -58.780948 1.346407 BFGS: 91 17:44:52 -58.850658 1.320424 BFGS: 92 17:44:52 -58.920468 1.295258 BFGS: 93 17:44:52 -58.990432 1.270912 BFGS: 94 17:44:52 -59.060596 1.247389 BFGS: 95 17:44:52 -59.131059 1.224583 BFGS: 96 17:44:52 -59.201932 1.202354 BFGS: 97 17:44:52 -59.273321 1.180587 BFGS: 98 17:44:52 -59.345329 1.159186 BFGS: 99 17:44:52 -59.418054 1.138072 BFGS: 100 17:44:52 -59.491594 1.159060 BFGS: 101 17:44:52 -59.566043 1.182687 BFGS: 102 17:44:52 -59.641496 1.207140 BFGS: 103 17:44:52 -59.718042 1.232410 BFGS: 104 17:44:52 -59.795773 1.258489 BFGS: 105 17:44:52 -59.874776 1.285371 BFGS: 106 17:44:52 -59.955138 1.313050 BFGS: 107 17:44:52 -60.036947 1.341520 BFGS: 108 17:44:52 -60.120285 1.370777 BFGS: 109 17:44:52 -60.205238 1.400814 BFGS: 110 17:44:52 -60.291889 1.431631 BFGS: 111 17:44:52 -60.380318 1.463224 BFGS: 112 17:44:52 -60.470610 1.495595 BFGS: 113 17:44:52 -60.562844 1.528746 BFGS: 114 17:44:52 -60.657103 1.562685 BFGS: 115 17:44:52 -60.753470 1.597422 BFGS: 116 17:44:52 -60.852027 1.632973 BFGS: 117 17:44:52 -60.952859 1.669360 BFGS: 118 17:44:52 -61.056052 1.706611 BFGS: 119 17:44:52 -61.161694 1.744760 BFGS: 120 17:44:52 -61.269876 1.783851 BFGS: 121 17:44:52 -61.380694 1.823932 BFGS: 122 17:44:52 -61.494246 1.865058 BFGS: 123 17:44:52 -61.610634 1.907292 BFGS: 124 17:44:52 -61.729965 1.950695 BFGS: 125 17:44:52 -61.852352 1.995331 BFGS: 126 17:44:52 -61.977909 2.041260 BFGS: 127 17:44:52 -62.106754 2.088529 BFGS: 128 17:44:52 -62.239010 2.137168 BFGS: 129 17:44:52 -62.374795 2.187176 BFGS: 130 17:44:52 -62.514228 2.238510 BFGS: 131 17:44:52 -62.657415 2.291069 BFGS: 132 17:44:52 -62.804454 2.344670 BFGS: 133 17:44:52 -62.955417 2.399024 BFGS: 134 17:44:52 -63.110346 2.453701 BFGS: 135 17:44:52 -63.269236 2.508094 BFGS: 136 17:44:52 -63.432019 2.561367 BFGS: 137 17:44:52 -63.598543 2.612394 BFGS: 138 17:44:52 -63.768543 2.659691 BFGS: 139 17:44:52 -63.941607 2.701327 BFGS: 140 17:44:52 -64.117133 2.734820 BFGS: 141 17:44:52 -64.294274 2.757022 BFGS: 142 17:44:52 -64.471877 2.763977 BFGS: 143 17:44:52 -64.648488 2.750759 BFGS: 144 17:44:52 -64.822651 2.711206 BFGS: 145 17:44:52 -64.992481 2.637751 BFGS: 146 17:44:52 -65.155605 2.521212 BFGS: 147 17:44:52 -65.309100 2.350618 BFGS: 148 17:44:52 -65.449486 2.113148 BFGS: 149 17:44:52 -65.572847 1.794374 BFGS: 150 17:44:52 -65.675264 1.765847 BFGS: 151 17:44:52 -65.754168 1.763359 BFGS: 152 17:44:52 -65.812880 1.740635 BFGS: 153 17:44:52 -65.868557 1.663730 BFGS: 154 17:44:52 -65.967264 1.437487 BFGS: 155 17:44:52 -66.045801 1.177766 BFGS: 156 17:44:52 -66.091974 0.893336 BFGS: 157 17:44:52 -66.099290 0.837982 BFGS: 158 17:44:52 -66.104841 0.860237 BFGS: 159 17:44:52 -66.113971 0.952863 BFGS: 160 17:44:52 -66.130078 1.044438 BFGS: 161 17:44:52 -66.149107 1.107595 BFGS: 162 17:44:52 -66.170634 1.154984 BFGS: 163 17:44:52 -66.193973 1.192672 BFGS: 164 17:44:52 -66.218549 1.223937 BFGS: 165 17:44:52 -66.243777 1.250782 BFGS: 166 17:44:52 -66.270279 1.273876 BFGS: 167 17:44:52 -66.298400 1.292242 BFGS: 168 17:44:52 -66.328306 1.305800 BFGS: 169 17:44:52 -66.360033 1.314742 BFGS: 170 17:44:53 -66.393515 1.319346 BFGS: 171 17:44:53 -66.428617 1.319909 BFGS: 172 17:44:53 -66.465160 1.316726 BFGS: 173 17:44:53 -66.502937 1.310075 BFGS: 174 17:44:53 -66.541727 1.300220 BFGS: 175 17:44:53 -66.581306 1.287411 BFGS: 176 17:44:53 -66.621448 1.271890 BFGS: 177 17:44:53 -66.661934 1.253900 BFGS: 178 17:44:53 -66.702549 1.233698 BFGS: 179 17:44:53 -66.743084 1.211573 BFGS: 180 17:44:53 -66.783329 1.187884 BFGS: 181 17:44:53 -66.823049 1.163184 BFGS: 182 17:44:53 -66.861828 1.139024 BFGS: 183 17:44:53 -66.901169 1.107223 BFGS: 184 17:44:53 -66.941583 1.068934 BFGS: 185 17:44:53 -66.983400 1.018992 BFGS: 186 17:44:53 -67.027343 0.951652 BFGS: 187 17:44:53 -67.074447 0.851787 BFGS: 188 17:44:53 -67.125865 0.677827 BFGS: 189 17:44:53 -67.170271 0.635744 BFGS: 190 17:44:53 -67.187473 0.714014 BFGS: 191 17:44:53 -67.217185 0.670715 BFGS: 192 17:44:53 -67.244345 0.634722 BFGS: 193 17:44:53 -67.270220 0.608382 BFGS: 194 17:44:53 -67.295045 0.579894 BFGS: 195 17:44:53 -67.318847 0.552110 BFGS: 196 17:44:53 -67.341601 0.522864 BFGS: 197 17:44:53 -67.363273 0.493131 BFGS: 198 17:44:53 -67.383824 0.462349 BFGS: 199 17:44:53 -67.403216 0.430877 BFGS: 200 17:44:53 -67.421408 0.398546 BFGS: 201 17:44:53 -67.438360 0.365532 BFGS: 202 17:44:53 -67.454031 0.331798 BFGS: 203 17:44:53 -67.468381 0.297472 BFGS: 204 17:44:53 -67.481368 0.262584 BFGS: 205 17:44:53 -67.492952 0.227270 BFGS: 206 17:44:53 -67.503090 0.191624 BFGS: 207 17:44:53 -67.511743 0.157671 BFGS: 208 17:44:53 -67.518868 0.127865 BFGS: 209 17:44:53 -67.524425 0.096943 BFGS: 210 17:44:53 -67.528374 0.064825 BFGS: 211 17:44:53 -67.530678 0.031319 BFGS: 212 17:44:53 -67.531319 0.005517 BFGS: 213 17:44:53 -67.531321 0.000694 BFGS: 214 17:44:53 -67.531321 0.000195 BFGS: 215 17:44:53 -67.531321 0.000115 BFGS: 216 17:44:53 -67.531321 0.000008 BFGS: 217 17:44:53 -67.531321 0.000000 BFGS: 218 17:44:53 -67.531321 0.000000 Minimization converged after 218 steps. Maximum force component: 9.021727892521978e-09 eV/Angstrom Maximum stress component: 3.324976667428174e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0. 0. 0.25 ] [0. 0. 0.75 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ] [0.33333333 0.66666667 0.82933937] [0.66666667 0.33333333 0.32933937] [0.66666667 0.33333333 0.17066063] [0.33333333 0.66666667 0.67066063] [0.33333333 0.66666667 0.18728513] [0.66666667 0.33333333 0.68728513] [0.66666667 0.33333333 0.81271487] [0.33333333 0.66666667 0.31271487]] cellpar = Cell([[2.9502953218319528, 4.262698688093521e-17, 7.019383295855017e-15], [-1.4751476609159764, 2.5550306973728514, 7.977422207201019e-15], [4.036401687203664e-14, 1.2579817554624522e-13, 27.366465097595277]]) forces = [[ 1.39642358e-29 -2.68741844e-30 -4.49756967e-31] [-1.08610723e-29 2.68741844e-30 4.49756967e-31] [ 7.75790879e-30 -2.68741844e-30 6.37541016e-45] [ 4.65474528e-30 -2.68741844e-30 -1.00767926e-45] [ 1.04659713e-23 3.26181481e-23 7.09583868e-09] [ 1.04659639e-23 3.26181502e-23 7.09583868e-09] [-1.04659682e-23 -3.26181481e-23 -7.09583868e-09] [-1.04659651e-23 -3.26181535e-23 -7.09583868e-09] [ 1.33065471e-23 4.14710776e-23 9.02172789e-09] [ 1.33065339e-23 4.14710790e-23 9.02172789e-09] [-1.33065509e-23 -4.14710763e-23 -9.02172789e-09] [-1.33065478e-23 -4.14710817e-23 -9.02172789e-09]] stress = [-3.32497667e-10 -3.32497667e-10 1.49487411e-12 1.52170453e-24 4.86858898e-25 -1.82048830e-24] energy per atom = -5.6276101162078405 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0