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 16:57:52 19.364594 83.781539 BFGS: 1 16:57:52 11.905868 65.657184 BFGS: 2 16:57:52 6.006175 50.964659 BFGS: 3 16:57:52 1.586041 39.278696 BFGS: 4 16:57:52 -1.914073 29.764817 BFGS: 5 16:57:52 -4.491501 22.189748 BFGS: 6 16:57:52 -6.395408 16.125817 BFGS: 7 16:57:52 -7.759397 11.291743 BFGS: 8 16:57:52 -8.691336 7.458438 BFGS: 9 16:57:52 -9.281714 4.436980 BFGS: 10 16:57:52 -9.604017 2.073467 BFGS: 11 16:57:52 -9.713913 0.434495 BFGS: 12 16:57:52 -9.721150 0.311074 BFGS: 13 16:57:52 -9.722438 0.314665 BFGS: 14 16:57:52 -9.725910 0.329584 BFGS: 15 16:57:52 -9.736023 0.524068 BFGS: 16 16:57:53 -9.747209 0.736985 BFGS: 17 16:57:53 -9.759195 0.931409 BFGS: 18 16:57:53 -9.774964 1.086826 BFGS: 19 16:57:53 -9.797241 1.199002 BFGS: 20 16:57:53 -9.827546 1.276945 BFGS: 21 16:57:53 -9.866987 1.332088 BFGS: 22 16:57:53 -9.917086 1.374199 BFGS: 23 16:57:53 -9.980158 1.411748 BFGS: 24 16:57:53 -10.059526 1.525059 BFGS: 25 16:57:53 -10.159659 1.913358 BFGS: 26 16:57:53 -10.286252 2.418859 BFGS: 27 16:57:53 -10.446177 3.060416 BFGS: 28 16:57:53 -10.647278 3.852225 BFGS: 29 16:57:53 -10.897924 4.800798 BFGS: 30 16:57:53 -11.206101 5.894952 BFGS: 31 16:57:53 -11.577298 7.066534 BFGS: 32 16:57:53 -12.008762 8.061466 BFGS: 33 16:57:53 -12.473359 8.067835 BFGS: 34 16:57:53 -12.874838 4.708669 BFGS: 35 16:57:53 -12.964362 8.248111 BFGS: 36 16:57:53 -13.101461 2.856512 BFGS: 37 16:57:53 -13.272950 2.474915 BFGS: 38 16:57:53 -13.491882 2.946886 BFGS: 39 16:57:53 -13.648957 3.934823 BFGS: 40 16:57:53 -13.739298 3.790700 BFGS: 41 16:57:53 -13.765844 1.185961 BFGS: 42 16:57:53 -13.767994 0.140210 BFGS: 43 16:57:53 -13.768029 0.005748 BFGS: 44 16:57:53 -13.768029 0.000030 BFGS: 45 16:57:53 -13.768029 0.000000 BFGS: 46 16:57:53 -13.768029 0.000000 Minimization converged after 46 steps. Maximum force component: 6.928549041540947e-30 eV/Angstrom Maximum stress component: 1.3244792830058976e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 7.39072482e-35] [6.66666663e-01 3.33333337e-01 0.00000000e+00]] cellpar = Cell([[2.8105533923904336, 6.870239948370851e-18, -9.492594964121649e-35], [-1.4052766961952168, 2.4340106365026486, -3.643301232738609e-34], [-6.787781540316007e-36, 3.107996978259496e-34, 1.7259743353502726]]) forces = [[-3.97236812e-30 1.76008785e-30 -1.63610814e-64] [ 6.92854904e-30 -1.76008785e-30 6.37663201e-65]] stress = [-1.32447928e-11 -1.32447928e-11 1.12301860e-11 3.93120605e-45 2.04661092e-46 7.73868040e-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 16:57:54 19.038085 83.671205 BFGS: 1 16:57:54 11.603726 65.544810 BFGS: 2 16:57:54 5.788614 50.908994 BFGS: 3 16:57:54 1.278902 39.103363 BFGS: 4 16:57:54 -2.180645 29.592853 BFGS: 5 16:57:54 -4.798026 21.942487 BFGS: 6 16:57:54 -6.743322 15.796828 BFGS: 7 16:57:54 -8.156531 10.862636 BFGS: 8 16:57:54 -9.040840 7.382968 BFGS: 9 16:57:54 -9.566742 5.054388 BFGS: 10 16:57:54 -9.906365 3.405989 BFGS: 11 16:57:54 -10.149822 2.644683 BFGS: 12 16:57:54 -10.346289 2.933111 BFGS: 13 16:57:54 -10.522714 3.259095 BFGS: 14 16:57:54 -10.693335 3.614927 BFGS: 15 16:57:54 -10.864707 3.998054 BFGS: 16 16:57:54 -11.043069 4.439369 BFGS: 17 16:57:54 -11.237176 4.978234 BFGS: 18 16:57:54 -11.457598 5.633667 BFGS: 19 16:57:54 -11.713142 6.321732 BFGS: 20 16:57:54 -12.000283 6.667465 BFGS: 21 16:57:54 -12.277728 5.579825 BFGS: 22 16:57:54 -12.416596 3.229031 BFGS: 23 16:57:54 -12.444335 3.179727 BFGS: 24 16:57:54 -12.721237 3.387593 BFGS: 25 16:57:54 -12.974424 4.520742 BFGS: 26 16:57:54 -13.195914 5.440470 BFGS: 27 16:57:54 -13.380169 6.290062 BFGS: 28 16:57:54 -13.544072 6.668195 BFGS: 29 16:57:54 -13.715246 4.560647 BFGS: 30 16:57:54 -13.757507 1.813705 BFGS: 31 16:57:54 -13.767622 0.446211 BFGS: 32 16:57:54 -13.768023 0.050426 BFGS: 33 16:57:54 -13.768029 0.000656 BFGS: 34 16:57:54 -13.768029 0.000077 BFGS: 35 16:57:54 -13.768029 0.000000 BFGS: 36 16:57:54 -13.768029 0.000000 Minimization converged after 36 steps. Maximum force component: 2.3961232102018527e-30 eV/Angstrom Maximum stress component: 8.714407267903835e-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 4.61813772e-35]] cellpar = Cell([[2.8105533923931025, -1.4468438713825956e-16, -1.8472520136266799e-34], [-1.4052766961965513, 2.4340106365049605, -1.5695421850856267e-34], [-1.431689028018928e-34, 5.020679144961629e-34, 1.7259743353503936]]) forces = [[-2.39612321e-30 1.59007936e-30 -5.38600933e-66] [ 2.39612321e-30 -1.59007936e-30 5.38600933e-66]] stress = [ 4.26079955e-13 4.26079955e-13 -8.71440727e-13 -2.15888167e-46 -2.28624896e-47 -2.79745380e-29] energy per atom = -6.88401460621811 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0