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: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== 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 14:43:31 19.364594 83.7815 BFGS: 1 14:43:31 11.905868 65.6572 BFGS: 2 14:43:31 6.006175 50.9647 BFGS: 3 14:43:31 1.586041 39.2787 BFGS: 4 14:43:31 -1.914073 29.7648 BFGS: 5 14:43:31 -4.491501 22.1897 BFGS: 6 14:43:31 -6.395408 16.1258 BFGS: 7 14:43:31 -7.759397 11.2917 BFGS: 8 14:43:31 -8.691336 7.4584 BFGS: 9 14:43:31 -9.281714 4.4370 BFGS: 10 14:43:31 -9.604017 2.0735 BFGS: 11 14:43:31 -9.713913 0.4345 BFGS: 12 14:43:31 -9.721150 0.3111 BFGS: 13 14:43:31 -9.722438 0.3147 BFGS: 14 14:43:31 -9.725910 0.3296 BFGS: 15 14:43:31 -9.736023 0.5241 BFGS: 16 14:43:31 -9.747209 0.7370 BFGS: 17 14:43:31 -9.759195 0.9314 BFGS: 18 14:43:31 -9.774964 1.0868 BFGS: 19 14:43:31 -9.797241 1.1990 BFGS: 20 14:43:31 -9.827546 1.2769 BFGS: 21 14:43:31 -9.866987 1.3321 BFGS: 22 14:43:31 -9.917086 1.3742 BFGS: 23 14:43:31 -9.980158 1.4117 BFGS: 24 14:43:31 -10.059526 1.5251 BFGS: 25 14:43:31 -10.159659 1.9134 BFGS: 26 14:43:31 -10.286252 2.4189 BFGS: 27 14:43:31 -10.446177 3.0604 BFGS: 28 14:43:31 -10.647278 3.8522 BFGS: 29 14:43:31 -10.897924 4.8008 BFGS: 30 14:43:31 -11.206102 5.8950 BFGS: 31 14:43:31 -11.577298 7.0665 BFGS: 32 14:43:31 -12.008762 8.0615 BFGS: 33 14:43:31 -12.473359 8.0678 BFGS: 34 14:43:31 -12.874838 4.7087 BFGS: 35 14:43:31 -12.964362 8.2481 BFGS: 36 14:43:31 -13.101461 2.8565 BFGS: 37 14:43:31 -13.272950 2.4749 BFGS: 38 14:43:31 -13.491882 2.9469 BFGS: 39 14:43:31 -13.648957 3.9348 BFGS: 40 14:43:31 -13.739298 3.7907 BFGS: 41 14:43:31 -13.765844 1.1860 BFGS: 42 14:43:31 -13.767994 0.1402 BFGS: 43 14:43:31 -13.768029 0.0057 BFGS: 44 14:43:31 -13.768029 0.0000 BFGS: 45 14:43:31 -13.768029 0.0000 BFGS: 46 14:43:31 -13.768029 0.0000 Minimization converged after 46 steps. Maximum force component: 8.129497542074714e-30 eV/Angstrom Maximum stress component: 1.3241435695949697e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 3.20322210e-35] [6.66666663e-01 3.33333337e-01 0.00000000e+00]] cellpar = Cell([[2.810553392390435, -2.929517375823753e-17, 7.153529001245792e-35], [-1.4052766961952174, 2.4340106365026495, 7.814443989735558e-35], [1.7592352741749716e-34, -2.3200816153857035e-34, 1.7259743353502728]]) forces = [[ 8.12949754e-30 -3.84019167e-30 2.71935292e-65] [-8.12949754e-30 3.84019167e-30 -6.09275138e-54]] stress = [-1.32414357e-11 -1.32414357e-11 1.12261603e-11 1.88572403e-45 -4.42816439e-45 5.10046544e-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 14:43:32 19.038085 83.6712 BFGS: 1 14:43:32 11.603726 65.5448 BFGS: 2 14:43:32 5.788614 50.9090 BFGS: 3 14:43:32 1.278902 39.1034 BFGS: 4 14:43:32 -2.180645 29.5929 BFGS: 5 14:43:32 -4.798026 21.9425 BFGS: 6 14:43:32 -6.743322 15.7968 BFGS: 7 14:43:32 -8.156531 10.8626 BFGS: 8 14:43:32 -9.040840 7.3830 BFGS: 9 14:43:32 -9.566742 5.0544 BFGS: 10 14:43:32 -9.906365 3.4060 BFGS: 11 14:43:32 -10.149822 2.6447 BFGS: 12 14:43:32 -10.346289 2.9331 BFGS: 13 14:43:32 -10.522714 3.2591 BFGS: 14 14:43:32 -10.693335 3.6149 BFGS: 15 14:43:32 -10.864707 3.9981 BFGS: 16 14:43:32 -11.043069 4.4394 BFGS: 17 14:43:32 -11.237176 4.9782 BFGS: 18 14:43:33 -11.457598 5.6337 BFGS: 19 14:43:33 -11.713142 6.3217 BFGS: 20 14:43:33 -12.000283 6.6675 BFGS: 21 14:43:33 -12.277727 5.5798 BFGS: 22 14:43:33 -12.416596 3.2290 BFGS: 23 14:43:33 -12.444335 3.1797 BFGS: 24 14:43:33 -12.721238 3.3876 BFGS: 25 14:43:33 -12.974424 4.5207 BFGS: 26 14:43:33 -13.195915 5.4405 BFGS: 27 14:43:33 -13.380171 6.2900 BFGS: 28 14:43:33 -13.544073 6.6682 BFGS: 29 14:43:33 -13.715246 4.5606 BFGS: 30 14:43:33 -13.757507 1.8137 BFGS: 31 14:43:33 -13.767622 0.4462 BFGS: 32 14:43:33 -13.768023 0.0504 BFGS: 33 14:43:33 -13.768029 0.0007 BFGS: 34 14:43:33 -13.768029 0.0001 BFGS: 35 14:43:33 -13.768029 0.0000 BFGS: 36 14:43:33 -13.768029 0.0000 Minimization converged after 36 steps. Maximum force component: 9.37282768432412e-53 eV/Angstrom Maximum stress component: 8.815676532738212e-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 2.25981442e-35]] cellpar = Cell([[2.8105533923931016, -7.631370229625182e-17, 2.1350918652047364e-35], [-1.4052766961965508, 2.434010636504962, 2.146450888621142e-34], [1.6148271230049783e-34, -3.2846044198690537e-34, 1.725974335350393]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-8.76924764e-87 1.78368998e-86 -9.37282768e-53]] stress = [ 4.31436595e-13 4.31436595e-13 -8.81567653e-13 4.31445649e-46 -3.43493780e-46 5.50331765e-29] energy per atom = -6.884014606218111 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0