element(s): ['C'] AFLOW prototype label: A_hP16_194_e3f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429'] model name: Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.04670751] [0.33333333 0.66666667 0.07788125] [0.33333333 0.66666667 0.17123739] [0.33333333 0.66666667 0.79740429]] spacegroup = 194 cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]] ========================================= Step Time Energy fmax BFGS: 0 16:51:11 -117.130270 0.576459 BFGS: 1 16:51:11 -117.144327 0.291642 BFGS: 2 16:51:11 -117.148944 0.266885 BFGS: 3 16:51:11 -117.155524 0.221143 BFGS: 4 16:51:11 -117.160234 0.179365 BFGS: 5 16:51:11 -117.163780 0.139919 BFGS: 6 16:51:11 -117.167094 0.130424 BFGS: 7 16:51:11 -117.169868 0.094853 BFGS: 8 16:51:11 -117.170887 0.048745 BFGS: 9 16:51:11 -117.171043 0.023565 BFGS: 10 16:51:11 -117.171075 0.020826 BFGS: 11 16:51:11 -117.171133 0.020918 BFGS: 12 16:51:11 -117.171237 0.035313 BFGS: 13 16:51:11 -117.171365 0.036056 BFGS: 14 16:51:11 -117.171440 0.018608 BFGS: 15 16:51:11 -117.171456 0.003751 BFGS: 16 16:51:11 -117.171457 0.000168 BFGS: 17 16:51:11 -117.171457 0.000022 BFGS: 18 16:51:11 -117.171457 0.000001 BFGS: 19 16:51:11 -117.171457 0.000000 BFGS: 20 16:51:11 -117.171457 0.000000 Minimization converged after 20 steps. Maximum force component: 2.350255330629824e-09 eV/Angstrom Maximum stress component: 1.6662171049974996e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.62242975e-35 1.78342123e-35 4.68750000e-02] [0.00000000e+00 1.19773672e-35 5.46875000e-01] [0.00000000e+00 0.00000000e+00 9.53125000e-01] [1.27448157e-36 0.00000000e+00 4.53125000e-01] [3.33333333e-01 6.66666667e-01 7.81250000e-02] [6.66666667e-01 3.33333333e-01 5.78125000e-01] [6.66666667e-01 3.33333333e-01 9.21875000e-01] [3.33333333e-01 6.66666667e-01 4.21875000e-01] [3.33333333e-01 6.66666667e-01 1.71875000e-01] [6.66666667e-01 3.33333333e-01 6.71875000e-01] [6.66666667e-01 3.33333333e-01 8.28125000e-01] [3.33333333e-01 6.66666667e-01 3.28125000e-01] [3.33333333e-01 6.66666667e-01 7.96875000e-01] [6.66666667e-01 3.33333333e-01 2.96875000e-01] [6.66666667e-01 3.33333333e-01 2.03125000e-01] [3.33333333e-01 6.66666667e-01 7.03125000e-01]] cellpar = Cell([[2.5157111838881336, -1.2977448764754706e-18, -9.83628105290668e-34], [-1.2578555919440668, 2.178669793831749, -1.967210344029746e-33], [-6.436523288272144e-33, -1.8577850329092923e-32, 16.43255664194706]]) forces = [[ 3.30757700e-31 -8.59333713e-31 1.89025282e-10] [-7.40491276e-44 -2.86444571e-31 1.89025282e-10] [ 3.30757700e-31 -2.86444571e-31 -1.89025282e-10] [ 1.65378850e-31 2.13702716e-43 -1.89025282e-10] [ 6.61515401e-31 4.25644800e-43 -3.76493392e-10] [-8.26894251e-31 -2.86444571e-31 -3.76493392e-10] [-9.09583676e-31 1.00255600e-30 3.76493392e-10] [-1.65378850e-31 -2.86444571e-31 3.76493392e-10] [ 8.26894251e-32 -1.43222285e-31 -2.35025533e-09] [ 8.26894251e-32 -1.43222285e-31 -2.35025533e-09] [ 1.65378850e-31 -1.43222285e-31 2.35025533e-09] [-8.26894251e-32 1.43222285e-31 2.35025533e-09] [ 1.65378850e-31 2.86444571e-31 1.68138038e-09] [-7.44204826e-31 7.16111427e-31 1.68138038e-09] [-4.96136550e-31 2.86444571e-31 -1.68138038e-09] [ 1.40572023e-30 -7.16111427e-31 -1.68138038e-09]] stress = [-1.62453386e-10 -1.62453386e-10 -1.66621710e-10 -1.10172678e-32 3.18041112e-32 -3.77627176e-26] energy per atom = -7.323216063109693 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0