element(s): ['C'] AFLOW prototype label: A_oC16_65_pq Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374'] model name: MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.18519352 0.16660457 0. ] [0.18446938 0.41082374 0.5 ]] spacegroup = 65 cell = [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]] ========================================= Step Time Energy fmax BFGS: 0 16:32:04 -112.999207 6.6105 BFGS: 1 16:32:04 -114.797824 2.1620 BFGS: 2 16:32:04 -115.238679 0.8485 BFGS: 3 16:32:04 -115.312393 0.8719 BFGS: 4 16:32:04 -115.372155 0.8289 BFGS: 5 16:32:04 -115.407633 0.7382 BFGS: 6 16:32:04 -115.446319 0.5905 BFGS: 7 16:32:04 -115.481376 0.4241 BFGS: 8 16:32:04 -115.512392 0.2907 BFGS: 9 16:32:04 -115.535480 0.1937 BFGS: 10 16:32:04 -115.542579 0.1042 BFGS: 11 16:32:04 -115.543581 0.1114 BFGS: 12 16:32:04 -115.544277 0.1070 BFGS: 13 16:32:04 -115.545122 0.0960 BFGS: 14 16:32:04 -115.547169 0.0882 BFGS: 15 16:32:04 -115.550058 0.1063 BFGS: 16 16:32:04 -115.552814 0.0829 BFGS: 17 16:32:04 -115.554125 0.0409 BFGS: 18 16:32:04 -115.554430 0.0196 BFGS: 19 16:32:04 -115.554478 0.0122 BFGS: 20 16:32:04 -115.554494 0.0080 BFGS: 21 16:32:04 -115.554500 0.0068 BFGS: 22 16:32:04 -115.554504 0.0066 BFGS: 23 16:32:04 -115.554510 0.0054 BFGS: 24 16:32:04 -115.554518 0.0043 BFGS: 25 16:32:04 -115.554523 0.0025 BFGS: 26 16:32:04 -115.554524 0.0007 BFGS: 27 16:32:04 -115.554524 0.0001 BFGS: 28 16:32:04 -115.554524 0.0000 BFGS: 29 16:32:04 -115.554524 0.0000 BFGS: 30 16:32:04 -115.554524 0.0000 BFGS: 31 16:32:04 -115.554524 0.0000 BFGS: 32 16:32:04 -115.554524 0.0000 Minimization converged after 32 steps. Maximum force component: 7.247248079433888e-09 eV/Angstrom Maximum stress component: 1.0665766926989623e-09 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 = [[1.77080692e-01 1.57985383e-01 1.86258385e-35] [8.22919308e-01 8.42014617e-01 0.00000000e+00] [8.22919308e-01 1.57985383e-01 1.51127064e-34] [1.77080692e-01 8.42014617e-01 0.00000000e+00] [6.77080692e-01 6.57985383e-01 2.85117059e-35] [3.22919308e-01 3.42014617e-01 0.00000000e+00] [3.22919308e-01 6.57985383e-01 1.59864293e-34] [6.77080692e-01 3.42014617e-01 0.00000000e+00] [1.93845797e-01 4.05273865e-01 5.00000000e-01] [8.06154203e-01 5.94726135e-01 5.00000000e-01] [8.06154203e-01 4.05273865e-01 5.00000000e-01] [1.93845797e-01 5.94726135e-01 5.00000000e-01] [6.93845797e-01 9.05273865e-01 5.00000000e-01] [3.06154203e-01 9.47261355e-02 5.00000000e-01] [3.06154203e-01 9.05273865e-01 5.00000000e-01] [6.93845797e-01 9.47261355e-02 5.00000000e-01]] cellpar = Cell([[4.258589660426649, 5.146387668559244e-37, 0.0], [-1.338167054033936e-35, 8.966030851012137, 0.0], [0.0, 0.0, 2.462976090778261]]) forces = [[ 6.76830173e-09 -1.77604705e-09 2.12509669e-31] [-6.76830173e-09 1.77604705e-09 -2.42868194e-31] [-6.76830173e-09 -1.77604705e-09 3.64302290e-31] [ 6.76830173e-09 1.77604705e-09 -3.03585242e-31] [ 6.76830173e-09 -1.77604705e-09 2.42868194e-31] [-6.76830173e-09 1.77604705e-09 -2.42868194e-31] [-6.76830173e-09 -1.77604705e-09 3.33943766e-31] [ 6.76830173e-09 1.77604705e-09 -3.64302290e-31] [ 7.24724808e-09 3.25154920e-09 0.00000000e+00] [-7.24724808e-09 -3.25154920e-09 6.07170484e-32] [-7.24724808e-09 3.25154920e-09 0.00000000e+00] [ 7.24724808e-09 -3.25154920e-09 -6.07170484e-32] [ 7.24724808e-09 3.25154920e-09 0.00000000e+00] [-7.24724808e-09 -3.25154920e-09 0.00000000e+00] [-7.24724808e-09 3.25154920e-09 0.00000000e+00] [ 7.24724808e-09 -3.25154920e-09 -1.51792621e-32]] stress = [ 6.32074903e-10 -1.06657669e-09 3.22535178e-10 0.00000000e+00 0.00000000e+00 7.99956550e-45] energy per atom = -7.222157762647772 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0