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 18:20:39 108.821037 281.2597 BFGS: 1 18:20:39 63.966377 156.7318 BFGS: 2 18:20:39 55.453151 136.2387 BFGS: 3 18:20:39 48.921527 121.1513 BFGS: 4 18:20:39 43.387381 108.7396 BFGS: 5 18:20:39 38.514293 98.0734 BFGS: 6 18:20:39 34.118598 88.6386 BFGS: 7 18:20:39 30.125952 80.2253 BFGS: 8 18:20:39 26.481640 72.7001 BFGS: 9 18:20:39 23.161702 65.9814 BFGS: 10 18:20:39 20.142264 59.9662 BFGS: 11 18:20:39 17.386210 54.5770 BFGS: 12 18:20:39 14.855836 49.7170 BFGS: 13 18:20:39 12.528773 45.3192 BFGS: 14 18:20:39 10.388477 41.3451 BFGS: 15 18:20:39 8.418866 37.7525 BFGS: 16 18:20:39 6.605313 34.5033 BFGS: 17 18:20:39 4.934611 31.5636 BFGS: 18 18:20:39 3.394763 28.9029 BFGS: 19 18:20:39 1.974831 26.4941 BFGS: 20 18:20:39 0.664816 24.3128 BFGS: 21 18:20:39 -0.544435 22.3367 BFGS: 22 18:20:39 -1.661305 20.5461 BFGS: 23 18:20:39 -2.692973 18.9280 BFGS: 24 18:20:39 -3.647184 17.4501 BFGS: 25 18:20:39 -4.537093 16.0871 BFGS: 26 18:20:39 -5.366133 14.8318 BFGS: 27 18:20:39 -6.137736 13.6767 BFGS: 28 18:20:39 -6.855281 12.6147 BFGS: 29 18:20:39 -7.522054 11.6388 BFGS: 30 18:20:39 -8.139938 10.7342 BFGS: 31 18:20:39 -8.712937 9.8972 BFGS: 32 18:20:39 -9.243814 9.1187 BFGS: 33 18:20:39 -9.733350 8.4052 BFGS: 34 18:20:39 -10.186685 7.7513 BFGS: 35 18:20:39 -10.603824 7.1611 BFGS: 36 18:20:39 -10.989524 6.6515 BFGS: 37 18:20:39 -11.345578 6.1943 BFGS: 38 18:20:39 -11.675063 5.7830 BFGS: 39 18:20:39 -11.980693 5.4121 BFGS: 40 18:20:39 -12.264872 5.0766 BFGS: 41 18:20:39 -12.529722 4.7723 BFGS: 42 18:20:39 -12.777123 4.4954 BFGS: 43 18:20:39 -13.008741 4.2427 BFGS: 44 18:20:39 -13.226052 4.0115 BFGS: 45 18:20:39 -13.430367 3.7992 BFGS: 46 18:20:39 -13.622852 3.6037 BFGS: 47 18:20:39 -13.804765 3.4233 BFGS: 48 18:20:39 -13.977245 3.2566 BFGS: 49 18:20:39 -14.141062 3.1024 BFGS: 50 18:20:39 -14.296984 2.9593 BFGS: 51 18:20:39 -14.445663 2.8289 BFGS: 52 18:20:39 -14.587195 2.7151 BFGS: 53 18:20:39 -14.722082 2.6092 BFGS: 54 18:20:39 -14.850570 2.5091 BFGS: 55 18:20:39 -14.972919 2.4111 BFGS: 56 18:20:39 -15.089056 2.3159 BFGS: 57 18:20:39 -15.199395 2.2247 BFGS: 58 18:20:39 -15.304306 2.1373 BFGS: 59 18:20:39 -15.404133 2.0531 BFGS: 60 18:20:39 -15.499194 1.9721 BFGS: 61 18:20:39 -15.589782 1.8938 BFGS: 62 18:20:39 -15.676174 1.8180 BFGS: 63 18:20:39 -15.758625 1.7445 BFGS: 64 18:20:39 -15.837374 1.6732 BFGS: 65 18:20:39 -15.912645 1.6038 BFGS: 66 18:20:39 -15.984646 1.5361 BFGS: 67 18:20:39 -16.053574 1.4700 BFGS: 68 18:20:39 -16.119611 1.4054 BFGS: 69 18:20:39 -16.182932 1.3422 BFGS: 70 18:20:39 -16.243699 1.2802 BFGS: 71 18:20:39 -16.302064 1.2193 BFGS: 72 18:20:39 -16.358174 1.1594 BFGS: 73 18:20:39 -16.412164 1.1005 BFGS: 74 18:20:39 -16.464165 1.0424 BFGS: 75 18:20:39 -16.514297 0.9852 BFGS: 76 18:20:39 -16.562679 0.9286 BFGS: 77 18:20:39 -16.609418 0.8727 BFGS: 78 18:20:39 -16.654621 0.8173 BFGS: 79 18:20:39 -16.698386 0.7625 BFGS: 80 18:20:39 -16.740823 0.7221 BFGS: 81 18:20:39 -16.782240 0.7196 BFGS: 82 18:20:39 -16.822561 0.7166 BFGS: 83 18:20:39 -16.861833 0.7131 BFGS: 84 18:20:39 -16.900100 0.7092 BFGS: 85 18:20:39 -16.937402 0.7048 BFGS: 86 18:20:39 -16.973780 0.6999 BFGS: 87 18:20:39 -17.009285 0.6946 BFGS: 88 18:20:39 -17.043957 0.6888 BFGS: 89 18:20:39 -17.077828 0.6822 BFGS: 90 18:20:39 -17.111112 0.6731 BFGS: 91 18:20:39 -17.143698 0.6638 BFGS: 92 18:20:39 -17.175617 0.6543 BFGS: 93 18:20:39 -17.206896 0.6446 BFGS: 94 18:20:39 -17.237562 0.6347 BFGS: 95 18:20:39 -17.267643 0.6246 BFGS: 96 18:20:39 -17.297164 0.6143 BFGS: 97 18:20:39 -17.326150 0.6038 BFGS: 98 18:20:39 -17.354628 0.5932 BFGS: 99 18:20:39 -17.382545 0.5851 BFGS: 100 18:20:40 -17.409717 0.5801 BFGS: 101 18:20:40 -17.436548 0.5742 BFGS: 102 18:20:40 -17.463111 0.5675 BFGS: 103 18:20:40 -17.489474 0.5600 BFGS: 104 18:20:40 -17.515647 0.5521 BFGS: 105 18:20:40 -17.541602 0.5435 BFGS: 106 18:20:40 -17.567550 0.5337 BFGS: 107 18:20:40 -17.593576 0.5228 BFGS: 108 18:20:40 -17.619764 0.5621 BFGS: 109 18:20:40 -17.646195 0.6097 BFGS: 110 18:20:40 -17.672949 0.6581 BFGS: 111 18:20:40 -17.700105 0.7073 BFGS: 112 18:20:40 -17.727741 0.7576 BFGS: 113 18:20:40 -17.755932 0.8088 BFGS: 114 18:20:40 -17.784756 0.8612 BFGS: 115 18:20:40 -17.814285 0.9146 BFGS: 116 18:20:40 -17.844681 0.9691 BFGS: 117 18:20:40 -17.875740 1.0242 BFGS: 118 18:20:40 -17.906807 1.0796 BFGS: 119 18:20:40 -17.937923 1.1349 BFGS: 120 18:20:40 -17.969130 1.1903 BFGS: 121 18:20:40 -18.000463 1.2453 BFGS: 122 18:20:40 -18.032090 1.2992 BFGS: 123 18:20:40 -18.064547 1.3522 BFGS: 124 18:20:40 -18.098464 1.4050 BFGS: 125 18:20:40 -18.134369 1.4570 BFGS: 126 18:20:40 -18.172821 1.5073 BFGS: 127 18:20:40 -18.214371 1.5550 BFGS: 128 18:20:40 -18.259491 1.5990 BFGS: 129 18:20:40 -18.308514 1.6382 BFGS: 130 18:20:40 -18.361578 1.6715 BFGS: 131 18:20:40 -18.418597 1.6978 BFGS: 132 18:20:40 -18.479248 1.7161 BFGS: 133 18:20:40 -18.542989 1.7260 BFGS: 134 18:20:40 -18.609101 1.7270 BFGS: 135 18:20:40 -18.676736 1.7193 BFGS: 136 18:20:40 -18.744979 1.7033 BFGS: 137 18:20:40 -18.812893 1.6801 BFGS: 138 18:20:40 -18.879602 1.6512 BFGS: 139 18:20:40 -18.944001 1.6189 BFGS: 140 18:20:40 -19.013327 1.5634 BFGS: 141 18:20:40 -19.098589 1.4405 BFGS: 142 18:20:40 -19.193294 1.1752 BFGS: 143 18:20:40 -19.273811 0.7713 BFGS: 144 18:20:40 -19.333166 0.4167 BFGS: 145 18:20:40 -19.374718 0.3458 BFGS: 146 18:20:40 -19.409177 0.3300 BFGS: 147 18:20:40 -19.432705 0.3609 BFGS: 148 18:20:40 -19.453841 0.4457 BFGS: 149 18:20:40 -19.472509 0.4935 BFGS: 150 18:20:40 -19.488864 0.5059 BFGS: 151 18:20:40 -19.503010 0.4778 BFGS: 152 18:20:40 -19.514927 0.4078 BFGS: 153 18:20:40 -19.524498 0.3492 BFGS: 154 18:20:40 -19.531719 0.3660 BFGS: 155 18:20:40 -19.536971 0.3813 BFGS: 156 18:20:40 -19.540380 0.3926 BFGS: 157 18:20:40 -19.542315 0.4006 BFGS: 158 18:20:40 -19.543502 0.4088 BFGS: 159 18:20:40 -19.544290 0.4167 BFGS: 160 18:20:40 -19.545002 0.4285 BFGS: 161 18:20:40 -19.545388 0.4365 BFGS: 162 18:20:40 -19.545725 0.5261 BFGS: 163 18:20:40 -19.545758 0.5279 BFGS: 164 18:20:40 -19.545859 0.5286 BFGS: 165 18:20:40 -19.545942 0.5279 BFGS: 166 18:20:40 -19.546335 0.5253 BFGS: 167 18:20:40 -19.547184 0.5214 BFGS: 168 18:20:40 -19.549553 0.5141 BFGS: 169 18:20:40 -19.555462 0.5014 BFGS: 170 18:20:40 -19.570449 0.4789 BFGS: 171 18:20:40 -19.596197 0.4550 BFGS: 172 18:20:40 -19.617461 0.4428 BFGS: 173 18:20:40 -19.635938 0.4348 BFGS: 174 18:20:40 -19.653377 0.4283 BFGS: 175 18:20:40 -19.670268 0.4225 BFGS: 176 18:20:40 -19.686806 0.4171 BFGS: 177 18:20:40 -19.703080 0.4119 BFGS: 178 18:20:40 -19.719136 0.4068 BFGS: 179 18:20:40 -19.734998 0.4019 BFGS: 180 18:20:40 -19.750678 0.3970 BFGS: 181 18:20:40 -19.766184 0.3922 BFGS: 182 18:20:40 -19.781518 0.3875 BFGS: 183 18:20:40 -19.796680 0.3828 BFGS: 184 18:20:40 -19.811473 0.3877 BFGS: 185 18:20:40 -19.826010 0.3762 BFGS: 186 18:20:40 -19.840017 0.3591 BFGS: 187 18:20:40 -19.853393 0.3412 BFGS: 188 18:20:40 -19.866118 0.3232 BFGS: 189 18:20:40 -19.878190 0.3054 BFGS: 190 18:20:40 -19.889610 0.2879 BFGS: 191 18:20:40 -19.900382 0.2705 BFGS: 192 18:20:40 -19.910507 0.2534 BFGS: 193 18:20:40 -19.919989 0.2364 BFGS: 194 18:20:40 -19.928833 0.2197 BFGS: 195 18:20:40 -19.937041 0.2032 BFGS: 196 18:20:40 -19.944620 0.1869 BFGS: 197 18:20:40 -19.951573 0.1707 BFGS: 198 18:20:40 -19.957907 0.1548 BFGS: 199 18:20:40 -19.963630 0.1367 BFGS: 200 18:20:40 -19.968919 0.1107 BFGS: 201 18:20:40 -19.973845 0.1057 BFGS: 202 18:20:40 -19.978527 0.1011 BFGS: 203 18:20:40 -19.982995 0.0967 BFGS: 204 18:20:40 -19.987261 0.0924 BFGS: 205 18:20:40 -19.991333 0.0881 BFGS: 206 18:20:40 -19.995214 0.0839 BFGS: 207 18:20:40 -19.998909 0.0798 BFGS: 208 18:20:40 -20.002421 0.0757 BFGS: 209 18:20:40 -20.005751 0.0716 BFGS: 210 18:20:40 -20.008902 0.0676 BFGS: 211 18:20:40 -20.011876 0.0637 BFGS: 212 18:20:40 -20.014675 0.0598 BFGS: 213 18:20:40 -20.017300 0.0560 BFGS: 214 18:20:40 -20.019754 0.0522 BFGS: 215 18:20:40 -20.022039 0.0485 BFGS: 216 18:20:40 -20.024156 0.0453 BFGS: 217 18:20:40 -20.026107 0.0421 BFGS: 218 18:20:40 -20.027894 0.0389 BFGS: 219 18:20:40 -20.029519 0.0357 BFGS: 220 18:20:40 -20.030984 0.0325 BFGS: 221 18:20:40 -20.032291 0.0293 BFGS: 222 18:20:40 -20.033442 0.0261 BFGS: 223 18:20:40 -20.034439 0.0229 BFGS: 224 18:20:40 -20.035283 0.0196 BFGS: 225 18:20:40 -20.035977 0.0163 BFGS: 226 18:20:40 -20.036522 0.0129 BFGS: 227 18:20:40 -20.036920 0.0094 BFGS: 228 18:20:40 -20.037173 0.0057 BFGS: 229 18:20:40 -20.037283 0.0017 BFGS: 230 18:20:40 -20.037288 0.0002 BFGS: 231 18:20:40 -20.037288 0.0002 BFGS: 232 18:20:40 -20.037288 0.0001 BFGS: 233 18:20:40 -20.037288 0.0000 BFGS: 234 18:20:40 -20.037288 0.0000 BFGS: 235 18:20:40 -20.037288 0.0000 Minimization converged after 235 steps. Maximum force component: 2.6792497491434646e-09 eV/Angstrom Maximum stress component: 2.34740757540223e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si'] basis = [[4.28860710e-33 5.00000000e-01 6.93524904e-01] [5.00000000e-01 0.00000000e+00 1.93524904e-01] [0.00000000e+00 5.00000000e-01 3.06475096e-01] [5.00000000e-01 4.62806499e-31 8.06475096e-01] [1.02917175e-33 5.78508124e-32 2.50000000e-01] [1.29699179e-33 4.04955687e-31 7.50000000e-01]] cellpar = Cell([[3.409031233228464, -4.749582635195624e-36, 3.521951741549152e-28], [-1.1640089229764585e-34, 3.4090312332284602, -6.242238576044458e-16], [1.808657741523754e-27, -1.4827286265232801e-15, 18.990290106584048]]) forces = [[ 2.55174922e-37 -2.09191091e-25 2.67924975e-09] [ 2.55174922e-37 -2.09191133e-25 2.67924975e-09] [-2.55174922e-37 2.09191070e-25 -2.67924975e-09] [ 4.20192990e-32 2.09191133e-25 -2.67924975e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.20195541e-32 4.20195541e-32 1.81406883e-30]] stress = [ 2.34740758e-10 2.34740758e-10 5.20795254e-11 1.44974814e-26 -7.61452543e-34 1.69076429e-49] energy per atom = -3.3395480770566572 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0