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_LiyanageKimHouze_2014_FeC__MO_075279800195_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 -117.847895 2.1116 BFGS: 1 14:34:30 -117.769817 4.1281 BFGS: 2 14:34:30 -117.908108 0.4279 BFGS: 3 14:34:30 -117.910379 0.3345 BFGS: 4 14:34:30 -117.913195 0.1801 BFGS: 5 14:34:30 -117.914067 0.1129 BFGS: 6 14:34:30 -117.915585 0.1417 BFGS: 7 14:34:30 -117.916818 0.1224 BFGS: 8 14:34:30 -117.917909 0.0943 BFGS: 9 14:34:30 -117.919260 0.0867 BFGS: 10 14:34:30 -117.919872 0.0430 BFGS: 11 14:34:30 -117.919977 0.0081 BFGS: 12 14:34:30 -117.919984 0.0066 BFGS: 13 14:34:30 -117.919986 0.0059 BFGS: 14 14:34:30 -117.919991 0.0040 BFGS: 15 14:34:30 -117.919996 0.0043 BFGS: 16 14:34:30 -117.919999 0.0024 BFGS: 17 14:34:30 -117.920000 0.0005 BFGS: 18 14:34:30 -117.920000 0.0001 BFGS: 19 14:34:30 -117.920000 0.0000 BFGS: 20 14:34:30 -117.920000 0.0000 BFGS: 21 14:34:30 -117.920000 0.0000 Minimization converged after 21 steps. Maximum force component: 4.060910027518794e-09 eV/Angstrom Maximum stress component: 3.6730866264725214e-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 = [[2.40403452e-35 1.09041560e-35 4.68750000e-02] [3.16183414e-35 6.59021622e-35 5.46875000e-01] [0.00000000e+00 0.00000000e+00 9.53125000e-01] [0.00000000e+00 1.99964063e-35 4.53125000e-01] [3.33333333e-01 6.66666667e-01 7.81250000e-02] [6.66666667e-01 3.33333333e-01 5.78125000e-01] [6.66666667e-01 3.33333333e-01 9.21875000e-01] [3.33333333e-01 6.66666667e-01 4.21875000e-01] [3.33333333e-01 6.66666667e-01 1.71875000e-01] [6.66666667e-01 3.33333333e-01 6.71875000e-01] [6.66666667e-01 3.33333333e-01 8.28125000e-01] [3.33333333e-01 6.66666667e-01 3.28125000e-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([[2.5222498826758177, -1.0766234658795506e-19, -2.5793999459033387e-35], [-1.2611249413379089, 2.1843324730895777, -5.16071213514213e-35], [-1.7075878272679193e-34, -4.985774591097524e-34, 16.475267242919344]]) forces = [[-1.65808694e-31 7.33693371e-44 -2.42445642e-09] [ 1.03630434e-31 7.53871340e-31 -2.42445642e-09] [-5.80330428e-31 -4.30783623e-31 2.42445642e-09] [ 4.14521735e-31 1.43594541e-31 2.42445642e-09] [-2.20521132e-44 -2.87189082e-31 2.12746340e-09] [ 9.11947816e-31 -6.43817135e-44 2.12746340e-09] [ 2.20521132e-44 2.87189082e-31 -2.12746340e-09] [-2.48713041e-31 -1.43594541e-31 -2.12746340e-09] [ 5.80330428e-31 -1.29235087e-30 -4.00632274e-09] [-7.46139122e-31 1.43594541e-31 -4.00632274e-09] [-6.21782602e-31 1.07695906e-30 4.00632274e-09] [ 1.65808694e-31 2.87189082e-31 4.00632274e-09] [ 7.66865209e-31 -1.79493176e-31 4.06091003e-09] [-8.70495642e-31 3.58986353e-31 4.06091003e-09] [-1.24356520e-31 -9.33364517e-31 -4.06091003e-09] [ 1.65808694e-31 -2.87189082e-31 -4.06091003e-09]] stress = [-3.03612713e-10 -3.03612713e-10 -3.67308663e-10 -3.65340632e-33 -8.80737196e-42 1.39160892e-25] energy per atom = -7.369999999987207 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0