element(s): ['C'] AFLOW prototype label: A_oP16_62_4c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299'] model name: Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.80509054 0.25 0.07436885] [0.18951676 0.25 0.70009446] [0.5207376 0.25 0.90843723] [0.46345886 0.25 0.56850299]] spacegroup = 62 cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]] ========================================= Step Time Energy fmax BFGS: 0 16:59:35 -114.297210 1.3811 BFGS: 1 16:59:35 -114.411843 0.5354 BFGS: 2 16:59:35 -114.426656 0.2983 BFGS: 3 16:59:35 -114.433830 0.3036 BFGS: 4 16:59:35 -114.438356 0.3006 BFGS: 5 16:59:35 -114.444945 0.2762 BFGS: 6 16:59:35 -114.455569 0.2864 BFGS: 7 16:59:35 -114.465911 0.2859 BFGS: 8 16:59:35 -114.473544 0.1561 BFGS: 9 16:59:35 -114.475633 0.0922 BFGS: 10 16:59:35 -114.476772 0.0803 BFGS: 11 16:59:35 -114.478004 0.0833 BFGS: 12 16:59:35 -114.479673 0.0956 BFGS: 13 16:59:35 -114.480929 0.0621 BFGS: 14 16:59:35 -114.481552 0.0386 BFGS: 15 16:59:35 -114.481798 0.0246 BFGS: 16 16:59:35 -114.481909 0.0187 BFGS: 17 16:59:35 -114.481950 0.0168 BFGS: 18 16:59:35 -114.481965 0.0149 BFGS: 19 16:59:35 -114.481981 0.0122 BFGS: 20 16:59:35 -114.482009 0.0119 BFGS: 21 16:59:35 -114.482040 0.0110 BFGS: 22 16:59:35 -114.482058 0.0100 BFGS: 23 16:59:35 -114.482064 0.0092 BFGS: 24 16:59:35 -114.482067 0.0085 BFGS: 25 16:59:35 -114.482071 0.0072 BFGS: 26 16:59:35 -114.482081 0.0074 BFGS: 27 16:59:35 -114.482096 0.0084 BFGS: 28 16:59:35 -114.482110 0.0057 BFGS: 29 16:59:35 -114.482115 0.0018 BFGS: 30 16:59:35 -114.482116 0.0002 BFGS: 31 16:59:35 -114.482116 0.0000 BFGS: 32 16:59:35 -114.482116 0.0000 BFGS: 33 16:59:35 -114.482116 0.0000 BFGS: 34 16:59:35 -114.482116 0.0000 BFGS: 35 16:59:35 -114.482116 0.0000 BFGS: 36 16:59:35 -114.482116 0.0000 Minimization converged after 36 steps. Maximum force component: 2.0878826792469773e-09 eV/Angstrom Maximum stress component: 1.1727367474147492e-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 = [[0.80350654 0.25 0.07628544] [0.69649346 0.75 0.57628544] [0.19649346 0.75 0.92371456] [0.30350654 0.25 0.42371456] [0.19149575 0.25 0.70133878] [0.30850425 0.75 0.20133878] [0.80850425 0.75 0.29866122] [0.69149575 0.25 0.79866122] [0.52251938 0.25 0.91187214] [0.97748062 0.75 0.41187214] [0.47748062 0.75 0.08812786] [0.02251938 0.25 0.58812786] [0.46363501 0.25 0.56292951] [0.03636499 0.75 0.06292951] [0.53636499 0.75 0.43707049] [0.96363501 0.25 0.93707049]] cellpar = Cell([[8.962094198677665, 4.160804925174313e-37, 0.0], [1.3260956401101556e-36, 2.552106539022414, 0.0], [0.0, 0.0, 4.13914660184826]]) forces = [[-1.18555221e-09 -5.50412813e-47 3.30103500e-10] [ 1.18555221e-09 5.50412813e-47 3.30103500e-10] [ 1.18555221e-09 5.50412813e-47 -3.30103500e-10] [-1.18555221e-09 -5.50412813e-47 -3.30103500e-10] [-2.08788268e-09 2.51657134e-31 -9.51453583e-10] [ 2.08788268e-09 9.69335107e-47 -9.51453583e-10] [ 2.08788268e-09 -2.51657134e-31 9.51453583e-10] [-2.08788268e-09 -2.51657134e-31 9.51453583e-10] [ 8.87582896e-10 2.51657134e-31 4.58520555e-10] [-8.87582896e-10 -4.12075482e-47 4.58520555e-10] [-8.87582896e-10 -2.51657134e-31 -4.58520555e-10] [ 8.87582896e-10 -1.25828567e-31 -4.58520555e-10] [-1.68228986e-10 -7.81031731e-48 1.59853064e-09] [ 1.68228986e-10 -6.92057119e-31 1.59853064e-09] [ 1.68228986e-10 7.81031731e-48 -1.59853064e-09] [-1.68228986e-10 6.92057119e-31 -1.59853064e-09]] stress = [-1.12657058e-10 -1.17273675e-10 4.93154296e-11 0.00000000e+00 0.00000000e+00 1.07780986e-33] energy per atom = -7.155132227568895 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0