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_001 ==== 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 15:35:51 19.364594 83.781539 BFGS: 1 15:35:51 11.905868 65.657184 BFGS: 2 15:35:51 6.006175 50.964659 BFGS: 3 15:35:51 1.586041 39.278696 BFGS: 4 15:35:51 -1.914073 29.764817 BFGS: 5 15:35:51 -4.491501 22.189748 BFGS: 6 15:35:51 -6.395408 16.125817 BFGS: 7 15:35:51 -7.759397 11.291743 BFGS: 8 15:35:51 -8.691336 7.458438 BFGS: 9 15:35:51 -9.281714 4.436980 BFGS: 10 15:35:51 -9.604017 2.073467 BFGS: 11 15:35:51 -9.713913 0.434495 BFGS: 12 15:35:51 -9.721150 0.311074 BFGS: 13 15:35:51 -9.722438 0.314665 BFGS: 14 15:35:51 -9.725910 0.329584 BFGS: 15 15:35:51 -9.736023 0.524068 BFGS: 16 15:35:51 -9.747209 0.736985 BFGS: 17 15:35:51 -9.759195 0.931409 BFGS: 18 15:35:51 -9.774964 1.086826 BFGS: 19 15:35:51 -9.797241 1.199002 BFGS: 20 15:35:51 -9.827546 1.276945 BFGS: 21 15:35:51 -9.866987 1.332088 BFGS: 22 15:35:51 -9.917086 1.374199 BFGS: 23 15:35:51 -9.980158 1.411748 BFGS: 24 15:35:51 -10.059526 1.525059 BFGS: 25 15:35:51 -10.159659 1.913358 BFGS: 26 15:35:51 -10.286252 2.418859 BFGS: 27 15:35:51 -10.446177 3.060416 BFGS: 28 15:35:51 -10.647278 3.852225 BFGS: 29 15:35:51 -10.897924 4.800798 BFGS: 30 15:35:51 -11.206101 5.894952 BFGS: 31 15:35:51 -11.577298 7.066534 BFGS: 32 15:35:51 -12.008762 8.061466 BFGS: 33 15:35:51 -12.473359 8.067835 BFGS: 34 15:35:51 -12.874838 4.708669 BFGS: 35 15:35:51 -12.964362 8.248111 BFGS: 36 15:35:51 -13.101461 2.856512 BFGS: 37 15:35:51 -13.272950 2.474915 BFGS: 38 15:35:51 -13.491882 2.946886 BFGS: 39 15:35:51 -13.648957 3.934823 BFGS: 40 15:35:51 -13.739298 3.790700 BFGS: 41 15:35:51 -13.765844 1.185961 BFGS: 42 15:35:51 -13.767994 0.140210 BFGS: 43 15:35:51 -13.768029 0.005748 BFGS: 44 15:35:51 -13.768029 0.000030 BFGS: 45 15:35:51 -13.768029 0.000000 BFGS: 46 15:35:51 -13.768029 0.000000 Minimization converged after 46 steps. Maximum force component: 9.600479170145258e-31 eV/Angstrom Maximum stress component: 1.3242759471301522e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 5.19725236e-35] [6.66666663e-01 3.33333337e-01 0.00000000e+00]] cellpar = Cell([[2.8105533923904336, -8.262651314368324e-18, 4.460933110332786e-35], [-1.4052766961952168, 2.43401063650265, -1.3879491616361852e-34], [1.7260756378101283e-34, 6.964642923836352e-35, 1.7259743353502728]]) forces = [[ 3.69522616e-31 9.60047917e-31 3.07541553e-51] [-3.07559603e-85 -9.60047917e-31 -3.07541553e-51]] stress = [-1.32427595e-11 -1.32427595e-11 1.12287579e-11 1.81768859e-45 1.40452280e-45 2.14423676e-27] energy per atom = -6.884014606218107 =============================================== ==== 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 15:35:52 19.038085 83.671205 BFGS: 1 15:35:52 11.603726 65.544810 BFGS: 2 15:35:52 5.788614 50.908994 BFGS: 3 15:35:52 1.278902 39.103363 BFGS: 4 15:35:52 -2.180645 29.592853 BFGS: 5 15:35:52 -4.798026 21.942487 BFGS: 6 15:35:52 -6.743322 15.796828 BFGS: 7 15:35:52 -8.156531 10.862636 BFGS: 8 15:35:52 -9.040840 7.382968 BFGS: 9 15:35:52 -9.566742 5.054388 BFGS: 10 15:35:52 -9.906365 3.405989 BFGS: 11 15:35:52 -10.149822 2.644683 BFGS: 12 15:35:52 -10.346289 2.933111 BFGS: 13 15:35:52 -10.522714 3.259095 BFGS: 14 15:35:52 -10.693335 3.614927 BFGS: 15 15:35:52 -10.864707 3.998054 BFGS: 16 15:35:52 -11.043069 4.439369 BFGS: 17 15:35:52 -11.237176 4.978234 BFGS: 18 15:35:52 -11.457598 5.633667 BFGS: 19 15:35:52 -11.713142 6.321732 BFGS: 20 15:35:52 -12.000283 6.667465 BFGS: 21 15:35:52 -12.277728 5.579825 BFGS: 22 15:35:52 -12.416596 3.229031 BFGS: 23 15:35:52 -12.444335 3.179727 BFGS: 24 15:35:52 -12.721237 3.387593 BFGS: 25 15:35:52 -12.974424 4.520742 BFGS: 26 15:35:52 -13.195914 5.440470 BFGS: 27 15:35:52 -13.380169 6.290062 BFGS: 28 15:35:52 -13.544072 6.668195 BFGS: 29 15:35:52 -13.715246 4.560647 BFGS: 30 15:35:52 -13.757507 1.813705 BFGS: 31 15:35:52 -13.767622 0.446211 BFGS: 32 15:35:52 -13.768023 0.050426 BFGS: 33 15:35:52 -13.768029 0.000656 BFGS: 34 15:35:52 -13.768029 0.000077 BFGS: 35 15:35:52 -13.768029 0.000000 BFGS: 36 15:35:52 -13.768029 0.000000 Minimization converged after 36 steps. Maximum force component: 1.2933291544222056e-30 eV/Angstrom Maximum stress component: 8.784517219105677e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 0.00000000e+00] [6.66666663e-01 3.33333337e-01 2.67698941e-35]] cellpar = Cell([[2.810553392393104, -1.7320444374059032e-16, 3.150720900929501e-35], [-1.405276696196552, 2.4340106365049623, 1.4616255906571641e-34], [-3.400866868839537e-35, -1.4722637626923283e-34, 1.7259743353503936]]) forces = [[-1.29332915e-30 6.40031945e-31 2.80778073e-65] [ 1.29332915e-30 -6.40031945e-31 -1.15328082e-51]] stress = [ 4.32527481e-13 4.32527481e-13 -8.78451722e-13 1.04508349e-46 2.15492269e-47 1.13110383e-28] energy per atom = -6.884014606218109 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0