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: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== 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 16:49:19 -117.554669 3.320143 BFGS: 1 16:49:19 -117.509769 2.510560 BFGS: 2 16:49:19 -117.708724 1.000451 BFGS: 3 16:49:19 -117.725865 0.637951 BFGS: 4 16:49:19 -117.734614 0.278197 BFGS: 5 16:49:19 -117.736383 0.263158 BFGS: 6 16:49:19 -117.747732 0.107826 BFGS: 7 16:49:20 -117.749752 0.092318 BFGS: 8 16:49:20 -117.751703 0.045029 BFGS: 9 16:49:20 -117.752217 0.020692 BFGS: 10 16:49:20 -117.752285 0.004204 BFGS: 11 16:49:20 -117.752288 0.002040 BFGS: 12 16:49:20 -117.752288 0.002000 BFGS: 13 16:49:20 -117.752288 0.001767 BFGS: 14 16:49:20 -117.752289 0.001449 BFGS: 15 16:49:20 -117.752289 0.001519 BFGS: 16 16:49:20 -117.752290 0.000774 BFGS: 17 16:49:20 -117.752290 0.000151 BFGS: 18 16:49:20 -117.752290 0.000013 BFGS: 19 16:49:20 -117.752290 0.000001 BFGS: 20 16:49:20 -117.752290 0.000000 BFGS: 21 16:49:20 -117.752290 0.000000 BFGS: 22 16:49:20 -117.752290 0.000000 BFGS: 23 16:49:20 -117.752290 0.000000 Minimization converged after 23 steps. Maximum force component: 3.1780051923391284e-09 eV/Angstrom Maximum stress component: 5.427692510904994e-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] [0.00000000e+00 1.47924890e-35 5.46390855e-01] [1.97288529e-35 6.13044248e-35 9.53609145e-01] [0.00000000e+00 0.00000000e+00 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([[2.514649882248029, -7.804613176218681e-19, -9.994394502430684e-36], [-1.2573249411240146, 2.1777506796503396, -2.0075614942916308e-35], [-6.555797065753741e-35, -1.9150225414409573e-34, 16.454610177375805]]) forces = [[ 4.13272705e-32 -2.14742797e-31 2.75251177e-09] [ 8.26545409e-32 2.14742797e-31 2.75251177e-09] [-1.44645447e-31 -1.43161864e-31 -2.75251177e-09] [ 2.78313337e-31 1.90136851e-32 -2.75251177e-09] [ 2.47963623e-31 3.69862236e-44 -3.17800519e-09] [ 1.65309082e-31 1.43161864e-31 -3.17800519e-09] [ 4.13272705e-32 -4.29485593e-31 3.17800519e-09] [ 2.02439051e-31 -1.35891926e-31 3.17800519e-09] [-1.49811355e-31 -1.70004714e-31 5.75434159e-10] [-6.19909057e-32 -1.78952330e-31 5.75434159e-10] [ 7.23227233e-32 1.61057097e-31 -5.75434159e-10] [ 1.34313629e-31 5.36856991e-32 -5.75434159e-10] [ 1.75640899e-31 -1.78952330e-32 -2.43271896e-10] [-2.68627258e-31 1.07371398e-31 -2.43271896e-10] [-1.60143173e-31 -8.05285487e-32 2.43271896e-10] [ 8.78204497e-32 -8.94761652e-33 2.43271896e-10]] stress = [1.42644785e-11 1.42644785e-11 5.42769251e-11 2.75178622e-33 5.03734618e-43 1.57870897e-27] energy per atom = -7.359518116497204 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0