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: MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 ==== 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 14:34:30 -117.554669 3.3201 BFGS: 1 14:34:30 -117.509769 2.5106 BFGS: 2 14:34:30 -117.708724 1.0005 BFGS: 3 14:34:30 -117.725865 0.6380 BFGS: 4 14:34:30 -117.734614 0.2782 BFGS: 5 14:34:30 -117.736383 0.2632 BFGS: 6 14:34:30 -117.747732 0.1078 BFGS: 7 14:34:30 -117.749752 0.0923 BFGS: 8 14:34:30 -117.751703 0.0450 BFGS: 9 14:34:30 -117.752217 0.0207 BFGS: 10 14:34:30 -117.752285 0.0042 BFGS: 11 14:34:30 -117.752288 0.0020 BFGS: 12 14:34:30 -117.752288 0.0020 BFGS: 13 14:34:30 -117.752288 0.0018 BFGS: 14 14:34:30 -117.752289 0.0014 BFGS: 15 14:34:30 -117.752289 0.0015 BFGS: 16 14:34:30 -117.752290 0.0008 BFGS: 17 14:34:30 -117.752290 0.0002 BFGS: 18 14:34:30 -117.752290 0.0000 BFGS: 19 14:34:30 -117.752290 0.0000 BFGS: 20 14:34:30 -117.752290 0.0000 BFGS: 21 14:34:30 -117.752290 0.0000 BFGS: 22 14:34:30 -117.752290 0.0000 BFGS: 23 14:34:30 -117.752290 0.0000 Minimization converged after 23 steps. Maximum force component: 3.1779801568099235e-09 eV/Angstrom Maximum stress component: 5.4280774167475995e-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 = [[0.00000000e+00 0.00000000e+00 4.63908552e-02] [6.26321642e-35 0.00000000e+00 5.46390855e-01] [3.92886582e-35 0.00000000e+00 9.53609145e-01] [8.83593803e-35 5.35724117e-35 4.53609145e-01] [3.33333333e-01 6.66666667e-01 7.82933811e-02] [6.66666667e-01 3.33333333e-01 5.78293381e-01] [6.66666667e-01 3.33333333e-01 9.21706619e-01] [3.33333333e-01 6.66666667e-01 4.21706619e-01] [3.33333333e-01 6.66666667e-01 1.70105236e-01] [6.66666667e-01 3.33333333e-01 6.70105236e-01] [6.66666667e-01 3.33333333e-01 8.29894764e-01] [3.33333333e-01 6.66666667e-01 3.29894764e-01] [3.33333333e-01 6.66666667e-01 7.96212280e-01] [6.66666667e-01 3.33333333e-01 2.96212280e-01] [6.66666667e-01 3.33333333e-01 2.03787720e-01] [3.33333333e-01 6.66666667e-01 7.03787720e-01]] cellpar = Cell([[2.514649882248005, -6.862606753924986e-19, -5.5731245678264514e-36], [-1.2573249411240024, 2.177750679650319, -1.1449984983168806e-35], [-3.7914507941014804e-35, -1.1079994518456348e-34, 16.454610177375862]]) forces = [[ 2.06636352e-31 -7.15809322e-32 2.75246409e-09] [ 1.65309082e-31 2.14742797e-31 2.75246409e-09] [-2.89290893e-31 1.43161864e-31 -2.75246409e-09] [-1.49165617e-31 -9.95422338e-32 -2.75246409e-09] [ 1.23981811e-31 7.15809322e-32 -3.17798016e-09] [-1.23981811e-31 -1.43161864e-31 -3.17798016e-09] [ 1.60143173e-31 -1.34214248e-31 3.17798016e-09] [-4.13272705e-32 -1.43161864e-31 3.17798016e-09] [-5.78581787e-31 4.29485593e-31 5.75603343e-10] [ 4.02940887e-31 -1.25266631e-31 5.75603343e-10] [ 2.89290893e-31 -5.01066525e-31 -5.75603343e-10] [-2.47963623e-31 1.43161864e-31 -5.75603343e-10] [-2.89290893e-31 1.43161864e-31 -2.43204228e-10] [ 1.29147720e-31 -8.05285487e-32 -2.43204228e-10] [ 3.30618164e-31 -2.86323729e-31 2.43204228e-10] [-2.27299988e-31 3.57904661e-32 2.43204228e-10]] stress = [ 1.42604387e-11 1.42604387e-11 5.42807742e-11 1.37589311e-33 -3.97186128e-33 -3.14675064e-27] energy per atom = -7.359518116497208 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0