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_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_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 16:58:32 -112.669779 2.6744 BFGS: 1 16:58:32 -112.915252 1.2885 BFGS: 2 16:58:32 -112.995241 0.5656 BFGS: 3 16:58:32 -113.009206 0.5637 BFGS: 4 16:58:32 -113.028769 0.5087 BFGS: 5 16:58:32 -113.058176 0.3805 BFGS: 6 16:58:32 -113.080546 0.3774 BFGS: 7 16:58:32 -113.097288 0.2542 BFGS: 8 16:58:33 -113.103876 0.1331 BFGS: 9 16:58:33 -113.105802 0.1147 BFGS: 10 16:58:33 -113.106793 0.0993 BFGS: 11 16:58:33 -113.107467 0.0877 BFGS: 12 16:58:33 -113.108170 0.0826 BFGS: 13 16:58:33 -113.108984 0.0757 BFGS: 14 16:58:33 -113.110171 0.1047 BFGS: 15 16:58:33 -113.111513 0.0929 BFGS: 16 16:58:33 -113.112338 0.0508 BFGS: 17 16:58:33 -113.112598 0.0237 BFGS: 18 16:58:33 -113.112698 0.0227 BFGS: 19 16:58:33 -113.112843 0.0231 BFGS: 20 16:58:33 -113.113030 0.0233 BFGS: 21 16:58:33 -113.113158 0.0141 BFGS: 22 16:58:33 -113.113192 0.0039 BFGS: 23 16:58:33 -113.113195 0.0022 BFGS: 24 16:58:33 -113.113195 0.0023 BFGS: 25 16:58:33 -113.113196 0.0022 BFGS: 26 16:58:33 -113.113196 0.0019 BFGS: 27 16:58:33 -113.113197 0.0012 BFGS: 28 16:58:33 -113.113198 0.0007 BFGS: 29 16:58:33 -113.113198 0.0002 BFGS: 30 16:58:33 -113.113198 0.0000 BFGS: 31 16:58:33 -113.113198 0.0000 BFGS: 32 16:58:33 -113.113198 0.0000 BFGS: 33 16:58:33 -113.113198 0.0000 BFGS: 34 16:58:33 -113.113198 0.0000 BFGS: 35 16:58:33 -113.113198 0.0000 BFGS: 36 16:58:33 -113.113198 0.0000 Minimization converged after 36 steps. Maximum force component: 5.929450933722658e-09 eV/Angstrom Maximum stress component: 1.744502306148246e-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 = [[0.80289444 0.25 0.07810168] [0.69710556 0.75 0.57810168] [0.19710556 0.75 0.92189832] [0.30289444 0.25 0.42189832] [0.18901038 0.25 0.70527647] [0.31098962 0.75 0.20527647] [0.81098962 0.75 0.29472353] [0.68901038 0.25 0.79472353] [0.52314495 0.25 0.91307286] [0.97685505 0.75 0.41307286] [0.47685505 0.75 0.08692714] [0.02314495 0.25 0.58692714] [0.46235372 0.25 0.56840733] [0.03764628 0.75 0.06840733] [0.53764628 0.75 0.43159267] [0.96235372 0.25 0.93159267]] cellpar = Cell([[9.078039987704852, -2.0286314470496497e-36, 0.0], [-2.5246193275295348e-36, 2.551687751314527, 0.0], [0.0, 0.0, 4.229625140006076]]) forces = [[ 8.43351500e-10 5.03231677e-31 -9.32215444e-10] [-8.43351500e-10 1.88460216e-46 -9.32215444e-10] [-8.43351500e-10 5.03231677e-31 9.32215444e-10] [ 8.43351500e-10 -5.03231677e-31 9.32215444e-10] [ 1.11569129e-09 -5.03231677e-31 -2.90390913e-10] [-1.11569129e-09 1.00646335e-30 -2.90390913e-10] [-1.11569129e-09 5.03231677e-31 2.90390913e-10] [ 1.11569129e-09 5.03231677e-31 2.90390913e-10] [-1.10431558e-09 -5.03231677e-31 -5.85907128e-10] [ 1.10431558e-09 5.03231677e-31 -5.85907128e-10] [ 1.10431558e-09 5.03231677e-31 5.85907128e-10] [-1.10431558e-09 -5.03231677e-31 5.85907128e-10] [-5.92945093e-09 1.32502948e-45 4.89040285e-09] [ 5.92945093e-09 -1.32502948e-45 4.89040285e-09] [ 5.92945093e-09 -5.03231677e-31 -4.89040285e-09] [-5.92945093e-09 5.03231677e-31 -4.89040285e-09]] stress = [ 1.74977418e-11 -1.74450231e-10 4.99098645e-11 0.00000000e+00 0.00000000e+00 4.25687430e-33] energy per atom = -7.069574861290912 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0