element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 14:53:46 -219.595189 0.592591 BFGS: 1 14:53:46 -219.634071 0.354005 BFGS: 2 14:53:47 -219.639788 0.340816 BFGS: 3 14:53:47 -219.646196 0.321469 BFGS: 4 14:53:47 -219.654166 0.289949 BFGS: 5 14:53:47 -219.665561 0.231616 BFGS: 6 14:53:47 -219.676171 0.205194 BFGS: 7 14:53:47 -219.684365 0.113197 BFGS: 8 14:53:47 -219.688460 0.117425 BFGS: 9 14:53:47 -219.691781 0.090671 BFGS: 10 14:53:47 -219.693688 0.049727 BFGS: 11 14:53:47 -219.694387 0.038431 BFGS: 12 14:53:47 -219.694535 0.039123 BFGS: 13 14:53:48 -219.694645 0.038791 BFGS: 14 14:53:48 -219.694910 0.036205 BFGS: 15 14:53:48 -219.695383 0.042657 BFGS: 16 14:53:48 -219.696000 0.044050 BFGS: 17 14:53:48 -219.696384 0.023789 BFGS: 18 14:53:48 -219.696475 0.005090 BFGS: 19 14:53:48 -219.696482 0.000297 BFGS: 20 14:53:48 -219.696482 0.000033 BFGS: 21 14:53:49 -219.696482 0.000002 BFGS: 22 14:53:49 -219.696482 0.000000 BFGS: 23 14:53:49 -219.696482 0.000000 Minimization converged after 23 steps. Maximum force component: 5.95190768892806e-09 eV/Angstrom Maximum stress component: 1.383185962437576e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 5.25000000e-01] [0.00000000e+00 1.01731947e-16 4.75000000e-01] [6.66666667e-01 3.33333333e-01 8.58333333e-01] [6.66666667e-01 3.33333333e-01 8.08333333e-01] [3.33333333e-01 6.66666667e-01 1.91666667e-01] [3.33333333e-01 6.66666667e-01 1.41666667e-01] [7.38768470e-18 0.00000000e+00 6.08333333e-01] [0.00000000e+00 1.01731947e-16 3.91666667e-01] [6.66666667e-01 3.33333333e-01 9.41666667e-01] [6.66666667e-01 3.33333333e-01 7.25000000e-01] [3.33333333e-01 6.66666667e-01 2.75000000e-01] [3.33333333e-01 6.66666667e-01 5.83333333e-02] [1.17652012e-17 0.00000000e+00 6.58333333e-01] [0.00000000e+00 1.01731947e-16 3.41666667e-01] [6.66666667e-01 3.33333333e-01 9.91666667e-01] [6.66666667e-01 3.33333333e-01 6.75000000e-01] [3.33333333e-01 6.66666667e-01 3.25000000e-01] [3.33333333e-01 6.66666667e-01 8.33333333e-03] [0.00000000e+00 0.00000000e+00 8.75000000e-01] [0.00000000e+00 0.00000000e+00 1.25000000e-01] [6.66666667e-01 3.33333333e-01 2.08333333e-01] [6.66666667e-01 3.33333333e-01 4.58333333e-01] [3.33333333e-01 6.66666667e-01 5.41666667e-01] [3.33333333e-01 6.66666667e-01 7.91666667e-01] [0.00000000e+00 0.00000000e+00 9.25000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-02] [6.66666667e-01 3.33333333e-01 2.58333333e-01] [6.66666667e-01 3.33333333e-01 4.08333333e-01] [3.33333333e-01 6.66666667e-01 5.91666667e-01] [3.33333333e-01 6.66666667e-01 7.41666667e-01]] cellpar = Cell([[2.515711183915493, 2.270089346019239e-18, 1.1457012960298034e-17], [-1.257855591957746, 2.1786697938554433, -1.1473382060018234e-17], [-7.983292146995791e-17, -8.210788620673422e-17, 30.811043704739443]]) forces = [[-1.11185086e-26 -1.14344350e-26 4.29099497e-09] [ 1.11186327e-26 1.14350317e-26 -4.29099497e-09] [-1.11184535e-26 -1.14347214e-26 4.29099497e-09] [ 1.11186189e-26 1.14350078e-26 -4.29099497e-09] [-1.11185086e-26 -1.14348169e-26 4.29099497e-09] [ 1.11188945e-26 1.14349124e-26 -4.29099497e-09] [ 2.36994927e-27 2.43831725e-27 -9.14944481e-10] [-2.37000439e-27 -2.43860369e-27 9.14944481e-10] [ 2.37110692e-27 2.43822176e-27 -9.14944481e-10] [-2.37033515e-27 -2.43841273e-27 9.14944481e-10] [ 2.37110692e-27 2.43822176e-27 -9.14944481e-10] [-2.37105179e-27 -2.43850821e-27 9.14944481e-10] [-4.53999227e-27 -4.66822663e-27 1.75197040e-09] [ 4.54059866e-27 4.66727181e-27 -1.75197040e-09] [-4.53988201e-27 -4.66803567e-27 1.75197040e-09] [ 4.54043328e-27 4.66746278e-27 -1.75197040e-09] [-4.53986823e-27 -4.66801180e-27 1.75197040e-09] [ 4.54065378e-27 4.66746278e-27 -1.75197040e-09] [-1.54219320e-26 -1.58607195e-26 5.95190769e-09] [ 1.54218494e-26 1.58608627e-26 -5.95190769e-09] [-1.54217942e-26 -1.58609582e-26 5.95190769e-09] [ 1.54223179e-26 1.58610059e-26 -5.95190769e-09] [-1.54220699e-26 -1.58608627e-26 5.95190769e-09] [ 1.54224557e-26 1.58609582e-26 -5.95190769e-09] [ 1.29918049e-26 1.33619552e-26 -5.01394003e-09] [-1.29909229e-26 -1.33617642e-26 5.01394003e-09] [ 1.29922459e-26 1.33617642e-26 -5.01394003e-09] [-1.29910331e-26 -1.33617642e-26 5.01394003e-09] [ 1.29921357e-26 1.33617642e-26 -5.01394003e-09] [-1.29916946e-26 -1.33617642e-26 5.01394003e-09]] stress = [-5.58246473e-11 -5.58246473e-11 1.38318596e-10 2.04475134e-26 -3.58167015e-26 7.37101015e-27] energy per atom = -7.323216063109699 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0