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 14:53:57 19.364594 83.781539 BFGS: 1 14:53:57 11.905868 65.657184 BFGS: 2 14:53:57 6.006175 50.964659 BFGS: 3 14:53:58 1.586041 39.278696 BFGS: 4 14:53:58 -1.914073 29.764817 BFGS: 5 14:53:58 -4.491501 22.189748 BFGS: 6 14:53:58 -6.395408 16.125817 BFGS: 7 14:53:58 -7.759397 11.291743 BFGS: 8 14:53:58 -8.691336 7.458438 BFGS: 9 14:53:58 -9.281714 4.436980 BFGS: 10 14:53:58 -9.604017 2.073467 BFGS: 11 14:53:58 -9.713913 0.434495 BFGS: 12 14:53:58 -9.721150 0.311074 BFGS: 13 14:53:58 -9.722438 0.314665 BFGS: 14 14:53:58 -9.725910 0.329584 BFGS: 15 14:53:58 -9.736023 0.524068 BFGS: 16 14:53:58 -9.747209 0.736985 BFGS: 17 14:53:58 -9.759195 0.931409 BFGS: 18 14:53:58 -9.774964 1.086826 BFGS: 19 14:53:58 -9.797241 1.199002 BFGS: 20 14:53:59 -9.827546 1.276945 BFGS: 21 14:53:59 -9.866987 1.332088 BFGS: 22 14:53:59 -9.917086 1.374199 BFGS: 23 14:53:59 -9.980158 1.411748 BFGS: 24 14:53:59 -10.059526 1.525059 BFGS: 25 14:53:59 -10.159659 1.913358 BFGS: 26 14:53:59 -10.286252 2.418859 BFGS: 27 14:53:59 -10.446177 3.060416 BFGS: 28 14:53:59 -10.647278 3.852225 BFGS: 29 14:53:59 -10.897924 4.800798 BFGS: 30 14:53:59 -11.206101 5.894952 BFGS: 31 14:53:59 -11.577298 7.066534 BFGS: 32 14:53:59 -12.008762 8.061466 BFGS: 33 14:53:59 -12.473359 8.067835 BFGS: 34 14:53:59 -12.874838 4.708669 BFGS: 35 14:53:59 -12.964362 8.248111 BFGS: 36 14:54:00 -13.101461 2.856512 BFGS: 37 14:54:00 -13.272950 2.474915 BFGS: 38 14:54:00 -13.491882 2.946886 BFGS: 39 14:54:00 -13.648957 3.934823 BFGS: 40 14:54:00 -13.739298 3.790700 BFGS: 41 14:54:00 -13.765844 1.185961 BFGS: 42 14:54:00 -13.767994 0.140210 BFGS: 43 14:54:00 -13.768029 0.005748 BFGS: 44 14:54:00 -13.768029 0.000030 BFGS: 45 14:54:00 -13.768029 0.000000 BFGS: 46 14:54:00 -13.768029 0.000000 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 14:54:11 19.038085 83.671205 BFGS: 1 14:54:11 11.603726 65.544810 BFGS: 2 14:54:11 5.788614 50.908994 BFGS: 3 14:54:11 1.278902 39.103363 BFGS: 4 14:54:11 -2.180645 29.592853 BFGS: 5 14:54:11 -4.798026 21.942487 BFGS: 6 14:54:11 -6.743322 15.796828 BFGS: 7 14:54:11 -8.156531 10.862636 BFGS: 8 14:54:11 -9.040840 7.382968 BFGS: 9 14:54:11 -9.566742 5.054388 BFGS: 10 14:54:11 -9.906365 3.405989 BFGS: 11 14:54:11 -10.149822 2.644683 BFGS: 12 14:54:12 -10.346289 2.933111 BFGS: 13 14:54:12 -10.522714 3.259095 BFGS: 14 14:54:12 -10.693335 3.614927 BFGS: 15 14:54:12 -10.864707 3.998054 BFGS: 16 14:54:12 -11.043069 4.439369 BFGS: 17 14:54:12 -11.237176 4.978234 BFGS: 18 14:54:12 -11.457598 5.633667 BFGS: 19 14:54:12 -11.713142 6.321732 BFGS: 20 14:54:12 -12.000283 6.667465 BFGS: 21 14:54:12 -12.277728 5.579825 BFGS: 22 14:54:12 -12.416596 3.229031 BFGS: 23 14:54:12 -12.444335 3.179727 BFGS: 24 14:54:12 -12.721237 3.387593 BFGS: 25 14:54:13 -12.974424 4.520742 BFGS: 26 14:54:13 -13.195914 5.440470 BFGS: 27 14:54:13 -13.380169 6.290062 BFGS: 28 14:54:13 -13.544072 6.668195 BFGS: 29 14:54:13 -13.715246 4.560647 BFGS: 30 14:54:13 -13.757507 1.813705 BFGS: 31 14:54:13 -13.767622 0.446211 BFGS: 32 14:54:13 -13.768023 0.050426 BFGS: 33 14:54:13 -13.768029 0.000656 BFGS: 34 14:54:13 -13.768029 0.000077 BFGS: 35 14:54:13 -13.768029 0.000000 BFGS: 36 14:54:13 -13.768029 0.000000 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