element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 16:29:55 -113.651610 7.1963 BFGS: 1 16:29:55 -115.171325 1.3487 BFGS: 2 16:29:55 -115.333627 0.6499 BFGS: 3 16:29:55 -115.360264 0.6707 BFGS: 4 16:29:55 -115.377500 0.6466 BFGS: 5 16:29:55 -115.429089 0.5629 BFGS: 6 16:29:55 -115.476913 0.4762 BFGS: 7 16:29:55 -115.520766 0.3932 BFGS: 8 16:29:56 -115.559660 0.3603 BFGS: 9 16:29:56 -115.592672 0.3078 BFGS: 10 16:29:56 -115.619097 0.2422 BFGS: 11 16:29:56 -115.638426 0.1977 BFGS: 12 16:29:56 -115.650278 0.1763 BFGS: 13 16:29:56 -115.654366 0.1509 BFGS: 14 16:29:56 -115.654998 0.1417 BFGS: 15 16:29:56 -115.659671 0.0925 BFGS: 16 16:29:56 -115.660982 0.0491 BFGS: 17 16:29:56 -115.661375 0.0526 BFGS: 18 16:29:56 -115.661447 0.0501 BFGS: 19 16:29:56 -115.661566 0.0446 BFGS: 20 16:29:56 -115.661801 0.0452 BFGS: 21 16:29:56 -115.662316 0.0789 BFGS: 22 16:29:56 -115.663224 0.1060 BFGS: 23 16:29:56 -115.664328 0.0970 BFGS: 24 16:29:56 -115.665000 0.0471 BFGS: 25 16:29:56 -115.665151 0.0087 BFGS: 26 16:29:56 -115.665161 0.0006 BFGS: 27 16:29:56 -115.665161 0.0002 BFGS: 28 16:29:56 -115.665161 0.0000 BFGS: 29 16:29:56 -115.665161 0.0000 BFGS: 30 16:29:56 -115.665161 0.0000 BFGS: 31 16:29:56 -115.665161 0.0000 BFGS: 32 16:29:56 -115.665161 0.0000 Minimization converged after 32 steps. Maximum force component: 4.091878838810356e-09 eV/Angstrom Maximum stress component: 1.2353847322037615e-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 = [[0.25 0.25 0.16585795] [0.75 0.75 0.16585795] [0.75 0.25 0.83414205] [0.25 0.75 0.83414205] [0.75 0.75 0.83414205] [0.25 0.25 0.83414205] [0.25 0.75 0.16585795] [0.75 0.25 0.16585795] [1. 0.85378201 0.67750271] [1. 0.14621799 0.67750271] [1. 0.85378201 0.32249729] [1. 0.14621799 0.32249729] [0.5 0.35378201 0.67750271] [0.5 0.64621799 0.67750271] [0.5 0.35378201 0.32249729] [0.5 0.64621799 0.32249729]] cellpar = Cell([[4.764461490524317, -8.3256817509893e-37, 0.0], [5.7820619287647745e-36, 5.4067056440419154, 0.0], [0.0, 0.0, 4.398950997186074]]) forces = [[-4.69812176e-31 2.66571169e-31 4.09187884e-09] [ 4.69812176e-31 -5.33142339e-31 4.09187884e-09] [ 3.52359132e-31 -3.49874660e-31 -4.09187884e-09] [-1.29198348e-30 3.99856754e-31 -4.09187884e-09] [-4.69812176e-31 -2.66571169e-31 -4.09187884e-09] [-2.34906088e-31 5.33142339e-31 -4.09187884e-09] [-4.69812176e-31 -2.66571169e-31 4.09187884e-09] [ 4.69812176e-31 1.33285585e-31 4.09187884e-09] [ 4.84493806e-31 -1.16441862e-09 -6.54378142e-10] [-2.34906088e-31 1.16441862e-09 -6.54378142e-10] [-1.32134674e-31 -1.16441862e-09 6.54378142e-10] [-1.17453044e-31 1.16441862e-09 6.54378142e-10] [ 4.69812176e-31 -1.16441862e-09 -6.54378142e-10] [-2.93632610e-31 1.16441862e-09 -6.54378142e-10] [-1.17453044e-31 -1.16441862e-09 6.54378142e-10] [ 1.24525747e-45 1.16441862e-09 6.54378142e-10]] stress = [ 1.23538473e-10 -3.42591466e-11 -1.12159511e-10 0.00000000e+00 0.00000000e+00 -1.79295733e-46] energy per atom = -7.2290725748605835 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 16:30:00 -109.479155 7.3109 BFGS: 1 16:30:00 -112.010831 0.8571 BFGS: 2 16:30:00 -112.059722 0.3426 BFGS: 3 16:30:00 -112.074493 0.3041 BFGS: 4 16:30:00 -112.085143 0.3127 BFGS: 5 16:30:00 -112.093745 0.3454 BFGS: 6 16:30:00 -112.099397 0.3639 BFGS: 7 16:30:00 -112.106481 0.3524 BFGS: 8 16:30:00 -112.115864 0.2798 BFGS: 9 16:30:00 -112.124124 0.1975 BFGS: 10 16:30:00 -112.128190 0.0827 BFGS: 11 16:30:00 -112.128718 0.0784 BFGS: 12 16:30:00 -112.128861 0.0733 BFGS: 13 16:30:00 -112.129073 0.0669 BFGS: 14 16:30:00 -112.129645 0.0705 BFGS: 15 16:30:00 -112.130785 0.1097 BFGS: 16 16:30:00 -112.132579 0.1256 BFGS: 17 16:30:00 -112.134114 0.0853 BFGS: 18 16:30:00 -112.134669 0.0257 BFGS: 19 16:30:00 -112.134736 0.0021 BFGS: 20 16:30:00 -112.134739 0.0001 BFGS: 21 16:30:00 -112.134739 0.0000 BFGS: 22 16:30:00 -112.134739 0.0000 BFGS: 23 16:30:00 -112.134739 0.0000 BFGS: 24 16:30:00 -112.134739 0.0000 BFGS: 25 16:30:00 -112.134739 0.0000 Minimization converged after 25 steps. Maximum force component: 1.9390479499836748e-09 eV/Angstrom Maximum stress component: 8.414436289781658e-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 = [[2.50000000e-01 2.50000000e-01 1.10075166e-01] [7.50000000e-01 7.50000000e-01 1.10075166e-01] [7.50000000e-01 2.50000000e-01 8.89924834e-01] [2.50000000e-01 7.50000000e-01 8.89924834e-01] [7.50000000e-01 7.50000000e-01 8.89924834e-01] [2.50000000e-01 2.50000000e-01 8.89924834e-01] [2.50000000e-01 7.50000000e-01 1.10075166e-01] [7.50000000e-01 2.50000000e-01 1.10075166e-01] [9.03851199e-17 1.32447171e-01 8.14505922e-01] [9.03851199e-17 8.67552829e-01 8.14505922e-01] [9.03851199e-17 1.32447171e-01 1.85494078e-01] [9.03851199e-17 8.67552829e-01 1.85494078e-01] [5.00000000e-01 6.32447171e-01 8.14505922e-01] [5.00000000e-01 3.67552829e-01 8.14505922e-01] [5.00000000e-01 6.32447171e-01 1.85494078e-01] [5.00000000e-01 3.67552829e-01 1.85494078e-01]] cellpar = Cell([[4.8225313820386395, 1.2232996682630598e-36, 0.0], [3.731478706923967e-37, 5.5262703841959135, 0.0], [0.0, 0.0, 6.763183077583671]]) forces = [[-7.60861294e-30 1.63479700e-30 -2.09414358e-10] [-2.85322985e-30 5.44932332e-31 -2.09414358e-10] [-1.66438408e-30 -4.85330358e-31 2.09414358e-10] [-2.37769154e-30 -4.08699249e-31 2.09414358e-10] [ 8.91634329e-31 6.13048874e-31 2.09414358e-10] [-3.80430647e-30 5.44932332e-31 2.09414358e-10] [ 1.10385663e-67 1.63479700e-30 -2.09414358e-10] [-3.32876816e-30 1.49430663e-30 -2.09414358e-10] [-4.75538309e-31 -1.93904795e-09 5.61893851e-10] [ 4.75538309e-31 1.93904795e-09 5.61893851e-10] [-1.30929463e-46 -1.93904795e-09 -5.61893851e-10] [ 1.30929463e-46 1.93904795e-09 -5.61893851e-10] [-4.75538309e-31 -1.93904795e-09 5.61893851e-10] [ 1.30929463e-46 1.93904795e-09 5.61893851e-10] [-1.30929463e-46 -1.93904795e-09 -5.61893851e-10] [-4.75538309e-31 1.93904795e-09 -5.61893851e-10]] stress = [4.54406105e-11 8.41443629e-11 3.82061804e-11 0.00000000e+00 0.00000000e+00 4.39257877e-48] energy per atom = -7.00842116405097 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1