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_Tersoff_1988_C__MO_579868029681_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 14:35:56 -117.905301 0.3985 BFGS: 1 14:35:56 -117.914511 0.2298 BFGS: 2 14:35:56 -117.919114 0.2137 BFGS: 3 14:35:56 -117.920850 0.1971 BFGS: 4 14:35:56 -117.922596 0.1680 BFGS: 5 14:35:56 -117.923825 0.1390 BFGS: 6 14:35:56 -117.926176 0.1115 BFGS: 7 14:35:56 -117.927702 0.0768 BFGS: 8 14:35:56 -117.928188 0.0190 BFGS: 9 14:35:56 -117.928226 0.0022 BFGS: 10 14:35:56 -117.928227 0.0005 BFGS: 11 14:35:56 -117.928227 0.0004 BFGS: 12 14:35:56 -117.928227 0.0004 BFGS: 13 14:35:56 -117.928227 0.0003 BFGS: 14 14:35:56 -117.928227 0.0004 BFGS: 15 14:35:56 -117.928227 0.0003 BFGS: 16 14:35:56 -117.928227 0.0001 BFGS: 17 14:35:56 -117.928227 0.0000 BFGS: 18 14:35:56 -117.928227 0.0000 BFGS: 19 14:35:56 -117.928227 0.0000 BFGS: 20 14:35:56 -117.928227 0.0000 Minimization converged after 20 steps. Maximum force component: 1.0075862366676345e-09 eV/Angstrom Maximum stress component: 1.541500589355634e-11 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 = [[2.59118272e-35 5.09573931e-36 4.68750000e-02] [0.00000000e+00 0.00000000e+00 5.46875000e-01] [0.00000000e+00 1.63221282e-35 9.53125000e-01] [4.13905176e-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([[2.5212787152275973, -3.1589733484427363e-19, 2.4475204596689952e-36], [-1.2606393576137986, 2.1834914174080917, 4.856180620143827e-36], [1.5894450660005326e-35, 4.5337362376015776e-35, 16.468923604378258]]) forces = [[-2.90053489e-31 -3.58848128e-31 1.00758624e-09] [ 6.62979403e-31 -5.74157005e-31 1.00758624e-09] [-3.62566861e-32 -2.24280080e-31 -1.00758624e-09] [-9.64830340e-46 1.14831401e-30 -1.00758624e-09] [ 9.11596679e-31 -4.30617754e-31 -6.04952130e-10] [-1.65744851e-30 1.14831401e-30 -6.04952130e-10] [-1.55385798e-30 6.81811444e-31 6.04952130e-10] [ 3.31489702e-31 1.66533348e-45 6.04952130e-10] [-4.55798340e-31 7.89465882e-31 5.05275932e-10] [ 7.45851829e-31 -1.43539251e-31 5.05275932e-10] [ 4.14362127e-31 -7.17696257e-31 -5.05275932e-10] [-8.28724254e-31 -1.39087220e-45 -5.05275932e-10] [ 4.14362127e-31 -1.43539251e-31 4.82088470e-10] [-1.24308638e-30 2.15308877e-31 4.82088470e-10] [-9.11596679e-31 1.00477476e-30 -4.82088470e-10] [-4.14362127e-32 -5.02387380e-31 -4.82088470e-10]] stress = [ 1.15035499e-11 1.15035499e-11 -1.54150059e-11 7.31244268e-33 3.44264864e-44 2.67854592e-27] energy per atom = -7.370514209744394 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0