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_KimLee_2008_TiC__MO_134206624109_001 ==== 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 11:58:47 -117.554669 3.320143 BFGS: 1 11:58:47 -117.509769 2.510561 BFGS: 2 11:58:48 -117.708724 1.000451 BFGS: 3 11:58:48 -117.725865 0.637954 BFGS: 4 11:58:48 -117.734614 0.278198 BFGS: 5 11:58:48 -117.736383 0.263159 BFGS: 6 11:58:48 -117.747733 0.107828 BFGS: 7 11:58:49 -117.749752 0.092315 BFGS: 8 11:58:49 -117.751703 0.045028 BFGS: 9 11:58:49 -117.752217 0.020690 BFGS: 10 11:58:49 -117.752285 0.004202 BFGS: 11 11:58:49 -117.752288 0.002040 BFGS: 12 11:58:50 -117.752288 0.002000 BFGS: 13 11:58:50 -117.752288 0.001767 BFGS: 14 11:58:50 -117.752289 0.001449 BFGS: 15 11:58:50 -117.752289 0.001519 BFGS: 16 11:58:50 -117.752290 0.000774 BFGS: 17 11:58:51 -117.752290 0.000151 BFGS: 18 11:58:51 -117.752290 0.000013 BFGS: 19 11:58:51 -117.752290 0.000001 BFGS: 20 11:58:51 -117.752290 0.000000 BFGS: 21 11:58:51 -117.752290 0.000000 BFGS: 22 11:58:52 -117.752290 0.000000 BFGS: 23 11:58:52 -117.752290 0.000000 Minimization converged after 23 steps. Maximum force component: 3.174416229878574e-09 eV/Angstrom Maximum stress component: 5.426777677326763e-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 4.63908520e-02] [0.00000000e+00 0.00000000e+00 5.46390852e-01] [3.04483661e-36 6.43359836e-35 9.53609148e-01] [9.44575737e-35 3.64200949e-35 4.53609148e-01] [3.33333333e-01 6.66666667e-01 7.82933828e-02] [6.66666667e-01 3.33333333e-01 5.78293383e-01] [6.66666667e-01 3.33333333e-01 9.21706617e-01] [3.33333333e-01 6.66666667e-01 4.21706617e-01] [3.33333333e-01 6.66666667e-01 1.70105234e-01] [6.66666667e-01 3.33333333e-01 6.70105234e-01] [6.66666667e-01 3.33333333e-01 8.29894766e-01] [3.33333333e-01 6.66666667e-01 3.29894766e-01] [3.33333333e-01 6.66666667e-01 7.96212279e-01] [6.66666667e-01 3.33333333e-01 2.96212279e-01] [6.66666667e-01 3.33333333e-01 2.03787721e-01] [3.33333333e-01 6.66666667e-01 7.03787721e-01]] cellpar = Cell([[2.514649891407048, 1.5571921822048996e-18, -1.002235813821071e-36], [-1.257324945703524, 2.1777506875822827, -1.9989656045806347e-36], [-9.722386259601795e-36, -2.539466327939326e-35, 16.45460975699188]]) forces = [[ 2.06636353e-31 -7.15809324e-32 2.74726947e-09] [-8.78204501e-32 4.47380828e-32 2.74726947e-09] [-4.13272706e-32 7.15809324e-32 -2.74726947e-09] [ 1.49811356e-31 -4.47380828e-32 -2.74726947e-09] [ 1.87834875e-45 -1.43161865e-31 -3.17441623e-09] [-4.95927247e-31 1.43161865e-31 -3.17441623e-09] [-3.30618165e-31 1.43161865e-31 3.17441623e-09] [-1.87563857e-45 -4.89912751e-45 3.17441623e-09] [ 8.67872683e-31 -6.44228392e-31 5.75134995e-10] [ 1.03318177e-31 -1.78952331e-31 5.75134995e-10] [ 1.75640900e-31 -5.36856993e-32 -5.75134995e-10] [ 4.95927247e-31 2.86323730e-31 -5.75134995e-10] [-1.65309082e-31 3.76464747e-46 -2.43998703e-10] [-1.65309082e-31 2.86323730e-31 -2.43998703e-10] [-1.65309082e-31 -3.76669481e-46 2.43998703e-10] [ 5.16590883e-32 -2.32638030e-31 2.43998703e-10]] stress = [ 1.41849735e-11 1.41849735e-11 5.42677768e-11 -4.58631046e-33 -1.58874455e-33 2.95055595e-27] energy per atom = -7.359518115483 ===============================================