element(s): ['C'] AFLOW prototype label: A_hP2_191_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['2.4677', '1.6162824'] Parameter values for parameter set 1: ['2.4647', '1.3417049'] model name: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 3.9885]] ========================================= Step Time Energy fmax BFGS: 0 16:59:01 -14.776153 0.325906 BFGS: 1 16:59:01 -14.778799 0.191436 BFGS: 2 16:59:01 -14.780610 0.121693 BFGS: 3 16:59:01 -14.780856 0.120664 BFGS: 4 16:59:01 -14.785788 0.131526 BFGS: 5 16:59:01 -14.789351 0.160804 BFGS: 6 16:59:01 -14.791252 0.121084 BFGS: 7 16:59:01 -14.791648 0.051039 BFGS: 8 16:59:01 -14.791738 0.000552 BFGS: 9 16:59:01 -14.791738 0.000028 BFGS: 10 16:59:01 -14.791738 0.000000 BFGS: 11 16:59:01 -14.791738 0.000000 Minimization converged after 11 steps. Maximum force component: 4.84275935174759e-31 eV/Angstrom Maximum stress component: 2.257593467866309e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 0.00000000e+00] [6.66666663e-01 3.33333337e-01 1.18345006e-35]] cellpar = Cell([[2.4555707196014813, 1.7110636681512265e-18, 2.0979699620378982e-36], [-1.2277853598007407, 2.1265866239641174, -5.440726607403159e-37], [7.265871745415298e-36, -5.064670501095756e-36, 3.668358473966592]]) forces = [[-4.84275935e-31 2.79596842e-31 1.64946349e-53] [ 4.84275935e-31 -2.79596842e-31 3.47367356e-67]] stress = [-2.25759347e-13 -2.25759347e-13 1.96611667e-13 -7.36794805e-48 -2.00807635e-48 3.64942124e-29] energy per atom = -7.395869086695933 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[2.4647, 0, 0], [-1.23235, 2.1344928127075, 0], [0, 0, 3.3069]] ========================================= Step Time Energy fmax BFGS: 0 16:59:02 -14.760764 0.323753 BFGS: 1 16:59:02 -14.762654 0.315289 BFGS: 2 16:59:02 -14.772470 0.286719 BFGS: 3 16:59:02 -14.776420 0.328733 BFGS: 4 16:59:02 -14.784546 0.278643 BFGS: 5 16:59:02 -14.790104 0.142881 BFGS: 6 16:59:02 -14.791702 0.017019 BFGS: 7 16:59:02 -14.791737 0.001240 BFGS: 8 16:59:02 -14.791738 0.001319 BFGS: 9 16:59:02 -14.791738 0.000405 BFGS: 10 16:59:02 -14.791738 0.000039 BFGS: 11 16:59:02 -14.791738 0.000001 BFGS: 12 16:59:02 -14.791738 0.000000 BFGS: 13 16:59:02 -14.791738 0.000000 Minimization converged after 13 steps. Maximum force component: 1.3979842076288999e-31 eV/Angstrom Maximum stress component: 2.0625321234826638e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 0.00000000e+00] [6.66666663e-01 3.33333337e-01 7.68982901e-36]] cellpar = Cell([[2.4555707195187084, -1.1166499139178069e-17, -4.166769830536147e-37], [-1.2277853597593542, 2.126586623892433, 3.739309346776569e-37], [-7.791887567687993e-38, -6.138375662955225e-37, 3.668358474097898]]) forces = [[-8.07126559e-32 1.39798421e-31 2.45816246e-68] [ 8.07126559e-32 -1.39798421e-31 -9.29343530e-55]] stress = [-2.06253212e-10 -2.06253212e-10 4.19160419e-12 -2.95172141e-47 -1.82607745e-48 9.03459929e-27] energy per atom = -7.395869086695937 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0