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 16:59:01 19.364594 83.781532 BFGS: 1 16:59:01 11.905868 65.657179 BFGS: 2 16:59:01 6.006175 50.964655 BFGS: 3 16:59:01 1.586041 39.278693 BFGS: 4 16:59:01 -1.914073 29.764815 BFGS: 5 16:59:01 -4.491501 22.189746 BFGS: 6 16:59:01 -6.395408 16.125816 BFGS: 7 16:59:01 -7.759397 11.291743 BFGS: 8 16:59:01 -8.691336 7.458438 BFGS: 9 16:59:01 -9.281714 4.436979 BFGS: 10 16:59:01 -9.604017 2.073467 BFGS: 11 16:59:01 -9.713913 0.434495 BFGS: 12 16:59:01 -9.721150 0.311074 BFGS: 13 16:59:01 -9.722438 0.314665 BFGS: 14 16:59:01 -9.725910 0.329584 BFGS: 15 16:59:01 -9.736023 0.524068 BFGS: 16 16:59:01 -9.747209 0.736985 BFGS: 17 16:59:01 -9.759195 0.931409 BFGS: 18 16:59:01 -9.774964 1.086826 BFGS: 19 16:59:01 -9.797241 1.199002 BFGS: 20 16:59:01 -9.827546 1.276945 BFGS: 21 16:59:01 -9.866987 1.332088 BFGS: 22 16:59:01 -9.917086 1.374199 BFGS: 23 16:59:01 -9.980158 1.411748 BFGS: 24 16:59:01 -10.059526 1.525059 BFGS: 25 16:59:01 -10.159659 1.913358 BFGS: 26 16:59:01 -10.286252 2.418858 BFGS: 27 16:59:01 -10.446177 3.060415 BFGS: 28 16:59:01 -10.647278 3.852224 BFGS: 29 16:59:01 -10.897924 4.800798 BFGS: 30 16:59:01 -11.206102 5.894952 BFGS: 31 16:59:01 -11.577298 7.066534 BFGS: 32 16:59:01 -12.008762 8.061465 BFGS: 33 16:59:01 -12.473359 8.067834 BFGS: 34 16:59:01 -12.874838 4.708669 BFGS: 35 16:59:01 -12.964362 8.248110 BFGS: 36 16:59:01 -13.101461 2.856512 BFGS: 37 16:59:01 -13.272950 2.474915 BFGS: 38 16:59:01 -13.491882 2.946887 BFGS: 39 16:59:01 -13.648957 3.934823 BFGS: 40 16:59:01 -13.739298 3.790700 BFGS: 41 16:59:01 -13.765844 1.185960 BFGS: 42 16:59:01 -13.767994 0.140210 BFGS: 43 16:59:01 -13.768029 0.005748 BFGS: 44 16:59:01 -13.768029 0.000030 BFGS: 45 16:59:01 -13.768029 0.000000 BFGS: 46 16:59:01 -13.768029 0.000000 Minimization converged after 46 steps. Maximum force component: 4.434271386586206e-30 eV/Angstrom Maximum stress component: 1.3242535119201751e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[0.33333333 0.66666667 0. ] [0.66666666 0.33333334 0. ]] cellpar = Cell([[2.8105533923904336, -1.9157268731019053e-16, -2.0664436481693137e-34], [-1.4052766961952168, 2.4340106365026495, -3.53070499964204e-35], [-1.2851246446291767e-34, 2.1206956617168224e-35, 1.725974335350273]]) forces = [[-4.43427139e-30 2.56012778e-30 1.80215079e-64] [ 4.43427139e-30 -2.56012778e-30 -1.80215079e-64]] stress = [-1.32425351e-11 -1.32425351e-11 1.12327818e-11 -9.76976704e-45 8.46994117e-45 4.97956307e-27] energy per atom = -6.884014606218111 =============================================== ==== 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 16:59:02 19.038085 83.671199 BFGS: 1 16:59:02 11.603726 65.544805 BFGS: 2 16:59:02 5.788614 50.908991 BFGS: 3 16:59:02 1.278902 39.103360 BFGS: 4 16:59:02 -2.180645 29.592851 BFGS: 5 16:59:02 -4.798026 21.942486 BFGS: 6 16:59:02 -6.743322 15.796827 BFGS: 7 16:59:02 -8.156531 10.862636 BFGS: 8 16:59:02 -9.040840 7.382967 BFGS: 9 16:59:02 -9.566742 5.054387 BFGS: 10 16:59:02 -9.906365 3.405989 BFGS: 11 16:59:02 -10.149822 2.644683 BFGS: 12 16:59:02 -10.346289 2.933111 BFGS: 13 16:59:02 -10.522714 3.259095 BFGS: 14 16:59:02 -10.693335 3.614926 BFGS: 15 16:59:02 -10.864707 3.998053 BFGS: 16 16:59:02 -11.043069 4.439368 BFGS: 17 16:59:02 -11.237176 4.978233 BFGS: 18 16:59:02 -11.457598 5.633666 BFGS: 19 16:59:02 -11.713142 6.321732 BFGS: 20 16:59:02 -12.000283 6.667465 BFGS: 21 16:59:02 -12.277727 5.579825 BFGS: 22 16:59:02 -12.416596 3.229031 BFGS: 23 16:59:02 -12.444335 3.179727 BFGS: 24 16:59:02 -12.721238 3.387579 BFGS: 25 16:59:02 -12.974424 4.520725 BFGS: 26 16:59:02 -13.195915 5.440451 BFGS: 27 16:59:02 -13.380171 6.290041 BFGS: 28 16:59:02 -13.544073 6.668174 BFGS: 29 16:59:02 -13.715246 4.560638 BFGS: 30 16:59:02 -13.757507 1.813666 BFGS: 31 16:59:02 -13.767622 0.446203 BFGS: 32 16:59:02 -13.768023 0.050425 BFGS: 33 16:59:02 -13.768029 0.000656 BFGS: 34 16:59:02 -13.768029 0.000077 BFGS: 35 16:59:02 -13.768029 0.000000 BFGS: 36 16:59:02 -13.768029 0.000000 Minimization converged after 36 steps. Maximum force component: 3.84019166806175e-30 eV/Angstrom Maximum stress component: 8.709213281532827e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 6.14391714e-36] [6.66666663e-01 3.33333337e-01 0.00000000e+00]] cellpar = Cell([[2.810553392393104, -1.2976675662993068e-16, -2.440970458249934e-36], [-1.405276696196552, 2.4340106365049614, -4.6516566283799186e-35], [8.016605132669299e-35, 1.5423517150228745e-34, 1.7259743353503938]]) forces = [[-7.39045231e-31 3.84019167e-30 1.27346413e-65] [-2.95618092e-30 -2.56012778e-30 -3.46305934e-65]] stress = [ 4.28860134e-13 4.28860134e-13 -8.70921328e-13 -3.73179275e-46 -1.03796857e-46 -6.00381122e-29] 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