element(s): ['C', 'Si'] AFLOW prototype label: A2B_tP6_131_i_e Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1802', '2.1648324', '0.59917023'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0. 0.5 0.59917023] [0. 0. 0.25 ]] spacegroup = 131 cell = [[3.1802, 0, 0], [0, 3.1802, 0], [0, 0, 6.8846]] ========================================= Step Time Energy fmax BFGS: 0 16:25:19 108.821037 281.259713 BFGS: 1 16:25:19 63.966377 156.731808 BFGS: 2 16:25:19 55.453151 136.238673 BFGS: 3 16:25:19 48.921527 121.151272 BFGS: 4 16:25:19 43.387381 108.739584 BFGS: 5 16:25:19 38.514293 98.073352 BFGS: 6 16:25:19 34.118598 88.638599 BFGS: 7 16:25:19 30.125952 80.225292 BFGS: 8 16:25:19 26.481640 72.700058 BFGS: 9 16:25:19 23.161702 65.981448 BFGS: 10 16:25:19 20.142264 59.966238 BFGS: 11 16:25:19 17.386210 54.577034 BFGS: 12 16:25:19 14.855836 49.717016 BFGS: 13 16:25:19 12.528773 45.319198 BFGS: 14 16:25:19 10.388477 41.345070 BFGS: 15 16:25:19 8.418866 37.752517 BFGS: 16 16:25:19 6.605313 34.503327 BFGS: 17 16:25:19 4.934611 31.563562 BFGS: 18 16:25:19 3.394763 28.902898 BFGS: 19 16:25:19 1.974831 26.494125 BFGS: 20 16:25:19 0.664816 24.312759 BFGS: 21 16:25:19 -0.544435 22.336729 BFGS: 22 16:25:19 -1.661305 20.546114 BFGS: 23 16:25:19 -2.692973 18.927997 BFGS: 24 16:25:19 -3.647184 17.450100 BFGS: 25 16:25:19 -4.537093 16.087136 BFGS: 26 16:25:20 -5.366133 14.831764 BFGS: 27 16:25:20 -6.137736 13.676668 BFGS: 28 16:25:20 -6.855281 12.614677 BFGS: 29 16:25:20 -7.522054 11.638839 BFGS: 30 16:25:20 -8.139938 10.734152 BFGS: 31 16:25:20 -8.712937 9.897174 BFGS: 32 16:25:20 -9.243814 9.118695 BFGS: 33 16:25:20 -9.733350 8.405164 BFGS: 34 16:25:20 -10.186685 7.751323 BFGS: 35 16:25:20 -10.603824 7.161120 BFGS: 36 16:25:20 -10.989524 6.651476 BFGS: 37 16:25:20 -11.345578 6.194281 BFGS: 38 16:25:20 -11.675063 5.783044 BFGS: 39 16:25:20 -11.980693 5.412124 BFGS: 40 16:25:20 -12.264872 5.076621 BFGS: 41 16:25:20 -12.529722 4.772275 BFGS: 42 16:25:20 -12.777123 4.495382 BFGS: 43 16:25:20 -13.008741 4.242715 BFGS: 44 16:25:20 -13.226052 4.011468 BFGS: 45 16:25:20 -13.430367 3.799190 BFGS: 46 16:25:20 -13.622852 3.603744 BFGS: 47 16:25:20 -13.804765 3.423262 BFGS: 48 16:25:20 -13.977245 3.256596 BFGS: 49 16:25:20 -14.141062 3.102387 BFGS: 50 16:25:20 -14.296984 2.959287 BFGS: 51 16:25:20 -14.445663 2.828873 BFGS: 52 16:25:20 -14.587195 2.715076 BFGS: 53 16:25:20 -14.722082 2.609238 BFGS: 54 16:25:20 -14.850570 2.509093 BFGS: 55 16:25:20 -14.972919 2.411094 BFGS: 56 16:25:20 -15.089056 2.315877 BFGS: 57 16:25:20 -15.199395 2.224721 BFGS: 58 16:25:20 -15.304306 2.137251 BFGS: 59 16:25:20 -15.404133 2.053132 BFGS: 60 16:25:20 -15.499194 1.972062 BFGS: 61 16:25:20 -15.589782 1.893767 BFGS: 62 16:25:20 -15.676174 1.818003 BFGS: 63 16:25:20 -15.758625 1.744546 BFGS: 64 16:25:20 -15.837374 1.673195 BFGS: 65 16:25:20 -15.912645 1.603768 BFGS: 66 16:25:20 -15.984646 1.536099 BFGS: 67 16:25:20 -16.053574 1.470037 BFGS: 68 16:25:20 -16.119611 1.405444 BFGS: 69 16:25:20 -16.182932 1.342197 BFGS: 70 16:25:20 -16.243699 1.280180 BFGS: 71 16:25:20 -16.302064 1.219289 BFGS: 72 16:25:20 -16.358174 1.159426 BFGS: 73 16:25:20 -16.412164 1.100504 BFGS: 74 16:25:20 -16.464165 1.042441 BFGS: 75 16:25:20 -16.514297 0.985160 BFGS: 76 16:25:20 -16.562679 0.928592 BFGS: 77 16:25:20 -16.609418 0.872670 BFGS: 78 16:25:20 -16.654621 0.817334 BFGS: 79 16:25:20 -16.698386 0.762524 BFGS: 80 16:25:20 -16.740823 0.722112 BFGS: 81 16:25:20 -16.782240 0.719594 BFGS: 82 16:25:20 -16.822561 0.716606 BFGS: 83 16:25:20 -16.861833 0.713148 BFGS: 84 16:25:20 -16.900100 0.709217 BFGS: 85 16:25:20 -16.937402 0.704812 BFGS: 86 16:25:20 -16.973780 0.699930 BFGS: 87 16:25:20 -17.009285 0.694569 BFGS: 88 16:25:20 -17.043957 0.688751 BFGS: 89 16:25:20 -17.077828 0.682180 BFGS: 90 16:25:20 -17.111112 0.673100 BFGS: 91 16:25:20 -17.143698 0.663804 BFGS: 92 16:25:20 -17.175617 0.654298 BFGS: 93 16:25:20 -17.206896 0.644587 BFGS: 94 16:25:20 -17.237562 0.634677 BFGS: 95 16:25:20 -17.267643 0.624574 BFGS: 96 16:25:20 -17.297164 0.614284 BFGS: 97 16:25:20 -17.326150 0.603815 BFGS: 98 16:25:20 -17.354628 0.593172 BFGS: 99 16:25:20 -17.382545 0.585117 BFGS: 100 16:25:20 -17.409717 0.580060 BFGS: 101 16:25:20 -17.436548 0.574197 BFGS: 102 16:25:20 -17.463111 0.567527 BFGS: 103 16:25:20 -17.489474 0.560047 BFGS: 104 16:25:20 -17.515647 0.552101 BFGS: 105 16:25:20 -17.541602 0.543458 BFGS: 106 16:25:20 -17.567550 0.533686 BFGS: 107 16:25:20 -17.593576 0.522753 BFGS: 108 16:25:20 -17.619764 0.562145 BFGS: 109 16:25:20 -17.646195 0.609689 BFGS: 110 16:25:20 -17.672949 0.658061 BFGS: 111 16:25:20 -17.700105 0.707333 BFGS: 112 16:25:20 -17.727741 0.757572 BFGS: 113 16:25:20 -17.755932 0.808835 BFGS: 114 16:25:20 -17.784756 0.861167 BFGS: 115 16:25:20 -17.814285 0.914588 BFGS: 116 16:25:20 -17.844681 0.969094 BFGS: 117 16:25:20 -17.875740 1.024241 BFGS: 118 16:25:20 -17.906807 1.079564 BFGS: 119 16:25:20 -17.937923 1.134947 BFGS: 120 16:25:20 -17.969130 1.190256 BFGS: 121 16:25:20 -18.000463 1.245340 BFGS: 122 16:25:20 -18.032090 1.299167 BFGS: 123 16:25:20 -18.064547 1.352195 BFGS: 124 16:25:20 -18.098464 1.405027 BFGS: 125 16:25:20 -18.134369 1.456999 BFGS: 126 16:25:20 -18.172821 1.507303 BFGS: 127 16:25:20 -18.214371 1.554993 BFGS: 128 16:25:20 -18.259491 1.599009 BFGS: 129 16:25:20 -18.308514 1.638219 BFGS: 130 16:25:20 -18.361578 1.671489 BFGS: 131 16:25:20 -18.418597 1.697758 BFGS: 132 16:25:20 -18.479248 1.716134 BFGS: 133 16:25:20 -18.542989 1.725979 BFGS: 134 16:25:20 -18.609101 1.726991 BFGS: 135 16:25:20 -18.676736 1.719260 BFGS: 136 16:25:20 -18.744979 1.703306 BFGS: 137 16:25:20 -18.812893 1.680109 BFGS: 138 16:25:20 -18.879602 1.651174 BFGS: 139 16:25:20 -18.944001 1.618948 BFGS: 140 16:25:20 -19.013327 1.563422 BFGS: 141 16:25:20 -19.098589 1.440482 BFGS: 142 16:25:20 -19.193294 1.175185 BFGS: 143 16:25:20 -19.273811 0.771259 BFGS: 144 16:25:20 -19.333166 0.416748 BFGS: 145 16:25:20 -19.374718 0.345753 BFGS: 146 16:25:20 -19.409177 0.330038 BFGS: 147 16:25:20 -19.432705 0.360946 BFGS: 148 16:25:20 -19.453841 0.445718 BFGS: 149 16:25:20 -19.472509 0.493488 BFGS: 150 16:25:20 -19.488864 0.505927 BFGS: 151 16:25:20 -19.503010 0.477764 BFGS: 152 16:25:20 -19.514927 0.407758 BFGS: 153 16:25:20 -19.524498 0.349196 BFGS: 154 16:25:20 -19.531719 0.365951 BFGS: 155 16:25:20 -19.536971 0.381280 BFGS: 156 16:25:20 -19.540380 0.392605 BFGS: 157 16:25:20 -19.542315 0.400564 BFGS: 158 16:25:20 -19.543502 0.408817 BFGS: 159 16:25:20 -19.544290 0.416685 BFGS: 160 16:25:20 -19.545002 0.428485 BFGS: 161 16:25:20 -19.545388 0.436500 BFGS: 162 16:25:20 -19.545725 0.526083 BFGS: 163 16:25:20 -19.545758 0.527915 BFGS: 164 16:25:20 -19.545859 0.528616 BFGS: 165 16:25:20 -19.545942 0.527928 BFGS: 166 16:25:20 -19.546335 0.525281 BFGS: 167 16:25:20 -19.547184 0.521408 BFGS: 168 16:25:20 -19.549553 0.514055 BFGS: 169 16:25:20 -19.555462 0.501358 BFGS: 170 16:25:20 -19.570449 0.478887 BFGS: 171 16:25:20 -19.596197 0.454989 BFGS: 172 16:25:20 -19.617461 0.442778 BFGS: 173 16:25:20 -19.635938 0.434822 BFGS: 174 16:25:20 -19.653377 0.428335 BFGS: 175 16:25:20 -19.670268 0.422527 BFGS: 176 16:25:20 -19.686806 0.417092 BFGS: 177 16:25:20 -19.703080 0.411887 BFGS: 178 16:25:20 -19.719136 0.406836 BFGS: 179 16:25:20 -19.734998 0.401895 BFGS: 180 16:25:20 -19.750678 0.397038 BFGS: 181 16:25:20 -19.766184 0.392248 BFGS: 182 16:25:20 -19.781518 0.387514 BFGS: 183 16:25:20 -19.796680 0.382828 BFGS: 184 16:25:20 -19.811473 0.387679 BFGS: 185 16:25:20 -19.826010 0.376156 BFGS: 186 16:25:20 -19.840017 0.359146 BFGS: 187 16:25:21 -19.853393 0.341182 BFGS: 188 16:25:21 -19.866118 0.323212 BFGS: 189 16:25:21 -19.878190 0.305426 BFGS: 190 16:25:21 -19.889610 0.287855 BFGS: 191 16:25:21 -19.900382 0.270502 BFGS: 192 16:25:21 -19.910507 0.253364 BFGS: 193 16:25:21 -19.919989 0.236434 BFGS: 194 16:25:21 -19.928833 0.219710 BFGS: 195 16:25:21 -19.937041 0.203187 BFGS: 196 16:25:21 -19.944620 0.186860 BFGS: 197 16:25:21 -19.951573 0.170727 BFGS: 198 16:25:21 -19.957907 0.154783 BFGS: 199 16:25:21 -19.963630 0.136675 BFGS: 200 16:25:21 -19.968919 0.110718 BFGS: 201 16:25:21 -19.973845 0.105669 BFGS: 202 16:25:21 -19.978527 0.101110 BFGS: 203 16:25:21 -19.982995 0.096708 BFGS: 204 16:25:21 -19.987261 0.092386 BFGS: 205 16:25:21 -19.991333 0.088124 BFGS: 206 16:25:21 -19.995214 0.083919 BFGS: 207 16:25:21 -19.998909 0.079769 BFGS: 208 16:25:21 -20.002421 0.075674 BFGS: 209 16:25:21 -20.005751 0.071633 BFGS: 210 16:25:21 -20.008902 0.067646 BFGS: 211 16:25:21 -20.011876 0.063711 BFGS: 212 16:25:21 -20.014675 0.059830 BFGS: 213 16:25:21 -20.017300 0.055999 BFGS: 214 16:25:21 -20.019754 0.052220 BFGS: 215 16:25:21 -20.022039 0.048521 BFGS: 216 16:25:21 -20.024156 0.045314 BFGS: 217 16:25:21 -20.026107 0.042117 BFGS: 218 16:25:21 -20.027894 0.038926 BFGS: 219 16:25:21 -20.029519 0.035737 BFGS: 220 16:25:21 -20.030984 0.032545 BFGS: 221 16:25:21 -20.032291 0.029344 BFGS: 222 16:25:21 -20.033442 0.026127 BFGS: 223 16:25:21 -20.034439 0.022887 BFGS: 224 16:25:21 -20.035283 0.019611 BFGS: 225 16:25:21 -20.035977 0.016286 BFGS: 226 16:25:21 -20.036522 0.012890 BFGS: 227 16:25:21 -20.036920 0.009389 BFGS: 228 16:25:21 -20.037173 0.005718 BFGS: 229 16:25:21 -20.037283 0.001712 BFGS: 230 16:25:21 -20.037288 0.000202 BFGS: 231 16:25:21 -20.037288 0.000153 BFGS: 232 16:25:21 -20.037288 0.000084 BFGS: 233 16:25:21 -20.037288 0.000017 BFGS: 234 16:25:21 -20.037288 0.000001 BFGS: 235 16:25:21 -20.037288 0.000000 Minimization converged after 235 steps. Maximum force component: 2.6792192492353095e-09 eV/Angstrom Maximum stress component: 2.3473975943580634e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si'] basis = [[7.89024870e-35 5.00000000e-01 6.93524904e-01] [5.00000000e-01 1.44627031e-32 1.93524904e-01] [1.38188398e-33 5.00000000e-01 3.06475096e-01] [5.00000000e-01 9.25612998e-31 8.06475096e-01] [1.74040241e-33 0.00000000e+00 2.50000000e-01] [0.00000000e+00 3.47104874e-31 7.50000000e-01]] cellpar = Cell([[3.4090312332284474, -3.6973578357651734e-35, -7.368979640229685e-29], [-1.268623076967389e-35, 3.409031233228454, 8.851496720046763e-16], [-3.7893751512524447e-28, 1.4501647269586081e-15, 18.99029010637244]]) forces = [[ 1.57572793e-32 2.04594518e-25 2.67921925e-09] [-5.34618839e-38 2.04594544e-25 2.67921925e-09] [ 5.34618839e-38 -2.04594518e-25 -2.67921925e-09] [ 5.34618839e-38 -2.04594529e-25 -2.67921925e-09] [-1.68078217e-31 1.82293816e-66 3.63318747e-60] [-1.26058662e-31 4.46866508e-47 5.85183494e-31]] stress = [2.34739759e-10 2.34739759e-10 5.20791936e-11 5.78195198e-27 1.14234859e-33 1.26826171e-49] energy per atom = -3.339548077056659 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0