element(s): ['C'] AFLOW prototype label: A_hP2_191_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['2.4677', '1.6162824'] Parameter values for parameter set 1: ['2.4647', '1.3417049'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 3.9885]] ========================================= Step Time Energy fmax BFGS: 0 14:43:05 19.364594 83.7815 BFGS: 1 14:43:05 11.905868 65.6572 BFGS: 2 14:43:05 6.006175 50.9647 BFGS: 3 14:43:05 1.586041 39.2787 BFGS: 4 14:43:05 -1.914073 29.7648 BFGS: 5 14:43:05 -4.491501 22.1897 BFGS: 6 14:43:05 -6.395408 16.1258 BFGS: 7 14:43:05 -7.759397 11.2917 BFGS: 8 14:43:05 -8.691336 7.4584 BFGS: 9 14:43:05 -9.281714 4.4370 BFGS: 10 14:43:05 -9.604017 2.0735 BFGS: 11 14:43:05 -9.713913 0.4345 BFGS: 12 14:43:05 -9.721150 0.3111 BFGS: 13 14:43:05 -9.722438 0.3147 BFGS: 14 14:43:05 -9.725910 0.3296 BFGS: 15 14:43:05 -9.736023 0.5241 BFGS: 16 14:43:05 -9.747209 0.7370 BFGS: 17 14:43:05 -9.759195 0.9314 BFGS: 18 14:43:05 -9.774964 1.0868 BFGS: 19 14:43:05 -9.797241 1.1990 BFGS: 20 14:43:05 -9.827546 1.2769 BFGS: 21 14:43:05 -9.866987 1.3321 BFGS: 22 14:43:05 -9.917086 1.3742 BFGS: 23 14:43:05 -9.980158 1.4117 BFGS: 24 14:43:05 -10.059526 1.5251 BFGS: 25 14:43:05 -10.159659 1.9134 BFGS: 26 14:43:05 -10.286252 2.4189 BFGS: 27 14:43:05 -10.446177 3.0604 BFGS: 28 14:43:05 -10.647278 3.8522 BFGS: 29 14:43:05 -10.897924 4.8008 BFGS: 30 14:43:05 -11.206101 5.8950 BFGS: 31 14:43:05 -11.577298 7.0665 BFGS: 32 14:43:05 -12.008762 8.0615 BFGS: 33 14:43:05 -12.473359 8.0678 BFGS: 34 14:43:05 -12.874838 4.7087 BFGS: 35 14:43:05 -12.964362 8.2481 BFGS: 36 14:43:05 -13.101461 2.8565 BFGS: 37 14:43:05 -13.272950 2.4749 BFGS: 38 14:43:05 -13.491882 2.9469 BFGS: 39 14:43:05 -13.648957 3.9348 BFGS: 40 14:43:05 -13.739298 3.7907 BFGS: 41 14:43:05 -13.765844 1.1860 BFGS: 42 14:43:05 -13.767994 0.1402 BFGS: 43 14:43:05 -13.768029 0.0057 BFGS: 44 14:43:05 -13.768029 0.0000 BFGS: 45 14:43:05 -13.768029 0.0000 BFGS: 46 14:43:05 -13.768029 0.0000 Minimization converged after 46 steps. Maximum force component: 6.651407079879316e-30 eV/Angstrom Maximum stress component: 1.3239364721904561e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 3.88696805e-36] [6.66666663e-01 3.33333337e-01 3.69266856e-35]] cellpar = Cell([[2.8105533923904362, 1.1495254280831099e-16, -1.3792579470922127e-34], [-1.4052766961952181, 2.434010636502648, -2.5539298766028924e-34], [-1.4204445065297014e-34, 2.9599264514615267e-34, 1.725974335350273]]) forces = [[ 6.65140708e-30 -3.84019167e-30 1.85330552e-64] [-2.21713569e-30 1.28006389e-30 -6.17768508e-65]] stress = [-1.32393647e-11 -1.32393647e-11 1.12282385e-11 2.94555157e-45 -8.23023013e-46 -3.17149842e-27] energy per atom = -6.884014606218109 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[2.4647, 0, 0], [-1.23235, 2.1344928127075, 0], [0, 0, 3.3069]] ========================================= Step Time Energy fmax BFGS: 0 14:43:06 19.038085 83.6712 BFGS: 1 14:43:06 11.603726 65.5448 BFGS: 2 14:43:06 5.788614 50.9090 BFGS: 3 14:43:06 1.278902 39.1034 BFGS: 4 14:43:06 -2.180645 29.5929 BFGS: 5 14:43:06 -4.798026 21.9425 BFGS: 6 14:43:06 -6.743322 15.7968 BFGS: 7 14:43:06 -8.156531 10.8626 BFGS: 8 14:43:06 -9.040840 7.3830 BFGS: 9 14:43:06 -9.566742 5.0544 BFGS: 10 14:43:06 -9.906365 3.4060 BFGS: 11 14:43:06 -10.149822 2.6447 BFGS: 12 14:43:06 -10.346289 2.9331 BFGS: 13 14:43:06 -10.522714 3.2591 BFGS: 14 14:43:06 -10.693335 3.6149 BFGS: 15 14:43:06 -10.864707 3.9981 BFGS: 16 14:43:06 -11.043069 4.4394 BFGS: 17 14:43:06 -11.237176 4.9782 BFGS: 18 14:43:06 -11.457598 5.6337 BFGS: 19 14:43:06 -11.713142 6.3217 BFGS: 20 14:43:06 -12.000283 6.6675 BFGS: 21 14:43:06 -12.277728 5.5798 BFGS: 22 14:43:06 -12.416596 3.2290 BFGS: 23 14:43:06 -12.444335 3.1797 BFGS: 24 14:43:06 -12.721237 3.3876 BFGS: 25 14:43:06 -12.974424 4.5207 BFGS: 26 14:43:06 -13.195914 5.4405 BFGS: 27 14:43:06 -13.380169 6.2901 BFGS: 28 14:43:06 -13.544072 6.6682 BFGS: 29 14:43:06 -13.715246 4.5606 BFGS: 30 14:43:06 -13.757507 1.8137 BFGS: 31 14:43:06 -13.767622 0.4462 BFGS: 32 14:43:06 -13.768023 0.0504 BFGS: 33 14:43:06 -13.768029 0.0007 BFGS: 34 14:43:06 -13.768029 0.0001 BFGS: 35 14:43:06 -13.768029 0.0000 BFGS: 36 14:43:06 -13.768029 0.0000 Minimization converged after 36 steps. Maximum force component: 7.020929695434827e-30 eV/Angstrom Maximum stress component: 8.688440619310553e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 8.63596516e-36] [6.66666663e-01 3.33333337e-01 6.39991471e-35]] cellpar = Cell([[2.8105533923931025, -1.1658492441983204e-16, 2.148585599764462e-34], [-1.4052766961965513, 2.434010636504961, 1.7688038666826354e-34], [-2.026363630796357e-34, -4.160766467330339e-34, 1.7259743353503938]]) forces = [[ 6.28188446e-30 -3.20015972e-30 1.06430333e-64] [-7.02092970e-30 4.48022361e-30 -1.34076517e-65]] stress = [ 4.24510160e-13 4.24510160e-13 -8.68844062e-13 2.55669158e-46 1.34219887e-46 -2.15786453e-28] energy per atom = -6.8840146062181065 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0