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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_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 16:49:50 -117.513265 0.554482 BFGS: 1 16:49:50 -117.523533 0.290870 BFGS: 2 16:49:50 -117.527458 0.196475 BFGS: 3 16:49:50 -117.529659 0.178609 BFGS: 4 16:49:50 -117.530870 0.164164 BFGS: 5 16:49:50 -117.531636 0.140954 BFGS: 6 16:49:50 -117.533621 0.137860 BFGS: 7 16:49:50 -117.535487 0.110124 BFGS: 8 16:49:50 -117.535937 0.035005 BFGS: 9 16:49:50 -117.535979 0.007156 BFGS: 10 16:49:50 -117.535982 0.006839 BFGS: 11 16:49:50 -117.535985 0.006100 BFGS: 12 16:49:51 -117.535990 0.005600 BFGS: 13 16:49:51 -117.535996 0.005149 BFGS: 14 16:49:51 -117.535998 0.002205 BFGS: 15 16:49:51 -117.535999 0.000346 BFGS: 16 16:49:51 -117.535999 0.000026 BFGS: 17 16:49:51 -117.535999 0.000002 BFGS: 18 16:49:51 -117.535999 0.000000 BFGS: 19 16:49:51 -117.535999 0.000000 Minimization converged after 19 steps. Maximum force component: 1.130424420736631e-09 eV/Angstrom Maximum stress component: 1.2535881067327052e-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 = [[0.00000000e+00 1.57463438e-37 4.68749980e-02] [7.04899039e-36 0.00000000e+00 5.46874998e-01] [2.64876683e-35 0.00000000e+00 9.53125002e-01] [0.00000000e+00 3.63969833e-35 4.53125002e-01] [3.33333333e-01 6.66666667e-01 7.81249973e-02] [6.66666667e-01 3.33333333e-01 5.78124997e-01] [6.66666667e-01 3.33333333e-01 9.21875003e-01] [3.33333333e-01 6.66666667e-01 4.21875003e-01] [3.33333333e-01 6.66666667e-01 1.71874993e-01] [6.66666667e-01 3.33333333e-01 6.71874993e-01] [6.66666667e-01 3.33333333e-01 8.28125007e-01] [3.33333333e-01 6.66666667e-01 3.28125007e-01] [3.33333333e-01 6.66666667e-01 7.96875000e-01] [6.66666667e-01 3.33333333e-01 2.96875000e-01] [6.66666667e-01 3.33333333e-01 2.03125000e-01] [3.33333333e-01 6.66666667e-01 7.03125000e-01]] cellpar = Cell([[2.5222519557369703, 3.0691461464002095e-19, -2.260097995294388e-37], [-1.2611259778684851, 2.1843342684131994, -5.0115770635228325e-37], [-1.461698380798442e-36, -5.1959285348150946e-36, 16.47528177462774]]) forces = [[ 2.69439349e-31 -1.79493324e-31 2.16632934e-10] [-1.24356623e-31 -7.17973295e-32 2.16632934e-10] [ 1.92198235e-47 6.83210920e-47 -2.16632934e-10] [ 2.85631617e-31 -2.07539156e-31 -2.16632934e-10] [-3.73069868e-31 7.17973295e-32 -1.13042442e-09] [ 2.07261038e-31 -7.17973295e-32 -1.13042442e-09] [-4.14522075e-32 7.17973295e-32 1.13042442e-09] [-3.87319064e-31 3.83666980e-31 1.13042442e-09] [ 4.97426490e-31 -2.87189318e-31 8.16156910e-10] [-8.29044150e-32 1.43594659e-31 8.16156910e-10] [-2.07261038e-31 -2.15391989e-31 -8.16156910e-10] [ 1.24356623e-31 -2.15391989e-31 -8.16156910e-10] [ 1.36792285e-30 -1.79493324e-30 1.21899736e-10] [-1.47155337e-30 8.25669289e-31 1.21899736e-10] [-1.16066181e-30 1.43594659e-30 -1.21899736e-10] [ 1.49227947e-30 -8.61567954e-31 -1.21899736e-10]] stress = [-7.13178914e-11 -7.13178914e-11 -1.25358811e-10 -7.35736450e-44 -2.54842173e-44 -1.45254181e-26] energy per atom = -7.345999914528062 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0