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_LeeLee_2005_C__MO_996970420049_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 15:28:00 -117.554669 3.3201 BFGS: 1 15:28:00 -117.510223 2.5074 BFGS: 2 15:28:00 -117.708734 0.9984 BFGS: 3 15:28:00 -117.725991 0.6314 BFGS: 4 15:28:00 -117.734602 0.2782 BFGS: 5 15:28:00 -117.736378 0.2632 BFGS: 6 15:28:00 -117.747698 0.1083 BFGS: 7 15:28:00 -117.749709 0.0940 BFGS: 8 15:28:00 -117.751716 0.0451 BFGS: 9 15:28:00 -117.752217 0.0208 BFGS: 10 15:28:01 -117.752285 0.0042 BFGS: 11 15:28:01 -117.752288 0.0020 BFGS: 12 15:28:01 -117.752288 0.0020 BFGS: 13 15:28:01 -117.752288 0.0018 BFGS: 14 15:28:01 -117.752289 0.0015 BFGS: 15 15:28:01 -117.752289 0.0015 BFGS: 16 15:28:01 -117.752290 0.0008 BFGS: 17 15:28:01 -117.752290 0.0002 BFGS: 18 15:28:01 -117.752290 0.0000 BFGS: 19 15:28:01 -117.752290 0.0000 BFGS: 20 15:28:02 -117.752290 0.0000 BFGS: 21 15:28:02 -117.752290 0.0000 BFGS: 22 15:28:02 -117.752290 0.0000 BFGS: 23 15:28:02 -117.752290 0.0000 Minimization converged after 23 steps. Maximum force component: 3.1274866030273074e-09 eV/Angstrom Maximum stress component: 5.53381723641033e-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 4.63908543e-02] [1.90185472e-35 0.00000000e+00 5.46390854e-01] [2.47505382e-35 6.22389593e-36 9.53609146e-01] [2.65955836e-38 2.19188835e-35 4.53609146e-01] [3.33333333e-01 6.66666667e-01 7.82933812e-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 1.70105235e-01] [6.66666667e-01 3.33333333e-01 6.70105235e-01] [6.66666667e-01 3.33333333e-01 8.29894765e-01] [3.33333333e-01 6.66666667e-01 3.29894765e-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([[2.514649848415496, -9.789388036126124e-19, 4.020052591454832e-34], [-1.257324924207748, 2.1777506503505064, 8.0400588937432e-34], [2.6481055658984702e-33, 7.629036597095015e-33, 16.454609923352404]]) forces = [[-1.65309080e-31 -1.43161862e-31 2.69156908e-09] [ 4.13272699e-31 -2.86323725e-31 2.69156908e-09] [ 4.13272699e-31 -4.29485587e-31 -2.69156908e-09] [-5.37254509e-31 7.15809312e-32 -2.69156908e-09] [-4.13272699e-32 -1.45003191e-42 -3.12748660e-09] [ 2.06636350e-31 -7.15809312e-32 -3.12748660e-09] [ 5.03317871e-43 -1.43161862e-31 3.12748660e-09] [ 1.65309080e-31 1.45003186e-42 3.12748660e-09] [-4.68160479e-31 8.10877737e-31 5.56353297e-10] [ 9.60859025e-31 -2.32638026e-31 5.56353297e-10] [ 6.30240866e-31 -1.09160920e-30 -5.56353297e-10] [-9.60859025e-31 2.32638026e-31 -5.56353297e-10] [ 4.75263604e-31 -3.93695122e-31 -2.66684855e-10] [-4.33936334e-31 4.65276053e-31 -2.66684855e-10] [-1.44645445e-31 3.93695122e-31 2.66684855e-10] [ 8.26545398e-32 1.43161862e-31 2.66684855e-10]] stress = [ 1.41402691e-11 1.41402691e-11 5.53381724e-11 1.46761935e-32 -2.07563507e-41 4.67216765e-27] energy per atom = -7.3595181148131354 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0