element(s): ['C', 'Si'] AFLOW prototype label: A2B_cP12_205_c_a Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7882', '0.41797522'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0.41797522 0.41797522 0.41797522] [0. 0. 0. ]] spacegroup = 205 cell = [[4.7882, 0, 0], [0, 4.7882, 0], [0, 0, 4.7882]] ========================================= Step Time Energy fmax BFGS: 0 16:21:15 240.768386 287.965330 BFGS: 1 16:21:15 152.014361 163.696678 BFGS: 2 16:21:15 126.725443 131.926449 BFGS: 3 16:21:15 112.293530 114.868197 BFGS: 4 16:21:15 101.842438 103.082737 BFGS: 5 16:21:15 93.497993 94.029501 BFGS: 6 16:21:15 86.481414 86.664470 BFGS: 7 16:21:15 80.388301 80.450234 BFGS: 8 16:21:15 74.980987 75.073527 BFGS: 9 16:21:15 70.107528 70.335678 BFGS: 10 16:21:15 65.664624 66.102704 BFGS: 11 16:21:15 61.579646 62.280880 BFGS: 12 16:21:15 57.785810 58.784276 BFGS: 13 16:21:15 54.240585 55.570337 BFGS: 14 16:21:15 50.920335 52.598653 BFGS: 15 16:21:15 47.799575 49.841408 BFGS: 16 16:21:15 44.862254 47.278018 BFGS: 17 16:21:15 42.091692 44.887321 BFGS: 18 16:21:15 39.472519 42.650732 BFGS: 19 16:21:15 36.991713 40.552669 BFGS: 20 16:21:15 34.638119 38.579920 BFGS: 21 16:21:15 32.402077 36.721167 BFGS: 22 16:21:15 30.274053 34.966629 BFGS: 23 16:21:15 28.252584 33.319143 BFGS: 24 16:21:15 26.333218 31.772112 BFGS: 25 16:21:15 24.506021 30.313375 BFGS: 26 16:21:15 22.764705 28.934327 BFGS: 27 16:21:15 21.103624 27.624904 BFGS: 28 16:21:15 19.520250 26.388773 BFGS: 29 16:21:15 18.009473 25.218357 BFGS: 30 16:21:15 16.567181 24.110896 BFGS: 31 16:21:15 15.189246 23.061982 BFGS: 32 16:21:15 13.871878 22.067448 BFGS: 33 16:21:15 12.611626 21.123527 BFGS: 34 16:21:15 11.405340 20.226807 BFGS: 35 16:21:15 10.250132 19.374188 BFGS: 36 16:21:15 9.143282 18.564734 BFGS: 37 16:21:15 8.081684 17.799411 BFGS: 38 16:21:15 7.063934 17.072305 BFGS: 39 16:21:15 6.087744 16.383320 BFGS: 40 16:21:15 5.149771 15.742571 BFGS: 41 16:21:15 4.248569 15.134661 BFGS: 42 16:21:15 3.382177 14.557489 BFGS: 43 16:21:16 2.548780 14.009128 BFGS: 44 16:21:16 1.746700 13.487802 BFGS: 45 16:21:16 0.974377 12.991875 BFGS: 46 16:21:16 0.230363 12.519834 BFGS: 47 16:21:16 -0.486694 12.070281 BFGS: 48 16:21:16 -1.178051 11.641917 BFGS: 49 16:21:16 -1.844888 11.233538 BFGS: 50 16:21:16 -2.488305 10.844024 BFGS: 51 16:21:16 -3.109321 10.470930 BFGS: 52 16:21:16 -3.707214 10.101489 BFGS: 53 16:21:16 -4.283351 9.746238 BFGS: 54 16:21:16 -4.838584 9.408191 BFGS: 55 16:21:16 -5.374097 9.086728 BFGS: 56 16:21:16 -5.890481 8.777906 BFGS: 57 16:21:16 -6.388392 8.481133 BFGS: 58 16:21:16 -6.868455 8.195847 BFGS: 59 16:21:16 -7.331266 7.921516 BFGS: 60 16:21:16 -7.777397 7.657638 BFGS: 61 16:21:16 -8.207394 7.403734 BFGS: 62 16:21:16 -8.621950 7.159351 BFGS: 63 16:21:16 -9.022738 6.924574 BFGS: 64 16:21:16 -9.409739 6.699792 BFGS: 65 16:21:16 -9.783487 6.484494 BFGS: 66 16:21:16 -10.144495 6.278198 BFGS: 67 16:21:16 -10.493250 6.080451 BFGS: 68 16:21:16 -10.830219 5.890822 BFGS: 69 16:21:16 -11.155851 5.708907 BFGS: 70 16:21:16 -11.470575 5.534323 BFGS: 71 16:21:16 -11.774805 5.366707 BFGS: 72 16:21:16 -12.068451 5.201488 BFGS: 73 16:21:16 -12.350674 5.039237 BFGS: 74 16:21:16 -12.622096 4.882104 BFGS: 75 16:21:16 -12.883040 4.729858 BFGS: 76 16:21:16 -13.134395 4.582120 BFGS: 77 16:21:16 -13.376412 4.439330 BFGS: 78 16:21:16 -13.609398 4.301270 BFGS: 79 16:21:16 -13.833652 4.167736 BFGS: 80 16:21:16 -14.049463 4.038535 BFGS: 81 16:21:16 -14.257110 3.913484 BFGS: 82 16:21:16 -14.456872 3.792026 BFGS: 83 16:21:16 -14.650034 3.671015 BFGS: 84 16:21:16 -14.836727 3.554408 BFGS: 85 16:21:16 -15.017224 3.442012 BFGS: 86 16:21:16 -15.191785 3.333646 BFGS: 87 16:21:16 -15.360662 3.229139 BFGS: 88 16:21:16 -15.524095 3.128331 BFGS: 89 16:21:16 -15.682313 3.031068 BFGS: 90 16:21:16 -15.835535 2.937205 BFGS: 91 16:21:16 -15.983967 2.846605 BFGS: 92 16:21:16 -16.127807 2.759134 BFGS: 93 16:21:16 -16.267241 2.674664 BFGS: 94 16:21:16 -16.402446 2.593070 BFGS: 95 16:21:16 -16.533588 2.514231 BFGS: 96 16:21:16 -16.660826 2.438029 BFGS: 97 16:21:16 -16.784308 2.364348 BFGS: 98 16:21:16 -16.904175 2.293075 BFGS: 99 16:21:16 -17.020562 2.224064 BFGS: 100 16:21:16 -17.133338 2.154000 BFGS: 101 16:21:16 -17.242470 2.085984 BFGS: 102 16:21:16 -17.347640 2.020535 BFGS: 103 16:21:16 -17.447967 1.956980 BFGS: 104 16:21:16 -17.543692 1.891963 BFGS: 105 16:21:16 -17.634949 1.827883 BFGS: 106 16:21:16 -17.721814 1.765181 BFGS: 107 16:21:16 -17.804372 1.703791 BFGS: 108 16:21:16 -17.882703 1.643651 BFGS: 109 16:21:16 -17.956885 1.584699 BFGS: 110 16:21:16 -18.026993 1.526876 BFGS: 111 16:21:16 -18.093098 1.470125 BFGS: 112 16:21:16 -18.155270 1.414388 BFGS: 113 16:21:16 -18.213576 1.359612 BFGS: 114 16:21:16 -18.268078 1.305741 BFGS: 115 16:21:16 -18.318841 1.252720 BFGS: 116 16:21:16 -18.365925 1.200495 BFGS: 117 16:21:16 -18.409388 1.149008 BFGS: 118 16:21:16 -18.449290 1.098202 BFGS: 119 16:21:16 -18.485688 1.048014 BFGS: 120 16:21:16 -18.518642 0.998377 BFGS: 121 16:21:16 -18.548213 0.949216 BFGS: 122 16:21:16 -18.574467 0.900443 BFGS: 123 16:21:16 -18.597477 0.851952 BFGS: 124 16:21:16 -18.617332 0.803608 BFGS: 125 16:21:16 -18.634148 0.755225 BFGS: 126 16:21:16 -18.648092 0.706523 BFGS: 127 16:21:16 -18.659438 0.657044 BFGS: 128 16:21:16 -18.668720 0.605904 BFGS: 129 16:21:16 -18.677175 0.551053 BFGS: 130 16:21:16 -18.688149 0.490172 BFGS: 131 16:21:16 -18.708222 0.405189 BFGS: 132 16:21:16 -18.747948 0.293874 BFGS: 133 16:21:16 -18.841594 0.218843 BFGS: 134 16:21:16 -18.888931 0.225308 BFGS: 135 16:21:16 -18.930075 0.225436 BFGS: 136 16:21:16 -18.968125 0.222846 BFGS: 137 16:21:16 -19.004258 0.220038 BFGS: 138 16:21:16 -19.039026 0.217056 BFGS: 139 16:21:16 -19.072652 0.211540 BFGS: 140 16:21:16 -19.104936 0.202004 BFGS: 141 16:21:16 -19.135350 0.191112 BFGS: 142 16:21:16 -19.163878 0.179943 BFGS: 143 16:21:16 -19.190546 0.168520 BFGS: 144 16:21:16 -19.215365 0.156861 BFGS: 145 16:21:16 -19.238330 0.144978 BFGS: 146 16:21:16 -19.259429 0.132879 BFGS: 147 16:21:16 -19.278645 0.120568 BFGS: 148 16:21:16 -19.295956 0.108048 BFGS: 149 16:21:16 -19.311340 0.095320 BFGS: 150 16:21:16 -19.324771 0.082383 BFGS: 151 16:21:16 -19.336222 0.069236 BFGS: 152 16:21:16 -19.345664 0.055876 BFGS: 153 16:21:16 -19.353068 0.042299 BFGS: 154 16:21:16 -19.358404 0.028501 BFGS: 155 16:21:16 -19.361640 0.014476 BFGS: 156 16:21:16 -19.362743 0.000388 BFGS: 157 16:21:16 -19.362743 0.000300 BFGS: 158 16:21:16 -19.362743 0.000206 BFGS: 159 16:21:16 -19.362743 0.000016 BFGS: 160 16:21:16 -19.362743 0.000003 BFGS: 161 16:21:16 -19.362743 0.000000 BFGS: 162 16:21:16 -19.362743 0.000000 BFGS: 163 16:21:16 -19.362743 0.000000 Minimization converged after 163 steps. Maximum force component: 2.2616857316369132e-11 eV/Angstrom Maximum stress component: 1.633539821600196e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] basis = [[3.35360697e-01 3.35360697e-01 3.35360697e-01] [1.64639303e-01 6.64639303e-01 8.35360697e-01] [6.64639303e-01 8.35360697e-01 1.64639303e-01] [8.35360697e-01 1.64639303e-01 6.64639303e-01] [6.64639303e-01 6.64639303e-01 6.64639303e-01] [8.35360697e-01 3.35360697e-01 1.64639303e-01] [3.35360697e-01 1.64639303e-01 8.35360697e-01] [1.64639303e-01 8.35360697e-01 3.35360697e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.79632405e-52 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[6.91670622614605, 1.9666823347777072e-35, 0.0], [1.4163223530987274e-35, 6.91670622614605, 0.0], [0.0, 0.0, 6.91670622614605]]) forces = [[-2.26168573e-11 -2.26168573e-11 -2.26168573e-11] [ 2.26168573e-11 2.26168573e-11 -2.26168573e-11] [ 2.26168573e-11 -2.26168573e-11 2.26168573e-11] [-2.26168573e-11 2.26168573e-11 2.26168573e-11] [ 2.26168573e-11 2.26168573e-11 2.26168573e-11] [-2.26168573e-11 -2.26168573e-11 2.26168573e-11] [-2.26168573e-11 2.26168573e-11 -2.26168573e-11] [ 2.26168573e-11 -2.26168573e-11 -2.26168573e-11] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 1.63353982e-12 1.63353982e-12 1.63353982e-12 0.00000000e+00 0.00000000e+00 -1.37410692e-33] energy per atom = -1.6135619509019312 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0