Element = Lattice = Model = Element: Fe Lattice: hcp Model: MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001 Computed model cutoff of 4.09999999832366 Angstroms Computed isolated atomic energy of 0.0 eV for species Fe ============================================================================== ============================================================================== Starting optimization to find optimum lattice constant 'a' with c/a fixed to sqrt(8/3) ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = 1.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.043588 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.5480007171630894, total energy = -17.043588391689465 Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.043588 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.548000720515847, total energy = -17.043588391689468 Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.043588 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.548000722192228, total energy = -17.04358839168946 Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.043588 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5480007253587296, total energy = -17.04358839168946 Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.043588 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5480007350444813, total energy = -17.04358839168946 Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.043588 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.548000732436778, total energy = -17.04358839168946 Attempting to perform relaxation using initial lattice constant guess of a = 1.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.043588 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.5480007279664276, total energy = -17.04358839168946 Attempting to perform relaxation using initial lattice constant guess of a = 1.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.043588 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.548000729177147, total energy = -17.04358839168946 Attempting to perform relaxation using initial lattice constant guess of a = 2.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.043588 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.5480007238686104, total energy = -17.04358839168946 Attempting to perform relaxation using initial lattice constant guess of a = 2.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.043588 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.548000724613667, total energy = -17.043588391689457 Attempting to perform relaxation using initial lattice constant guess of a = 2.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.043588 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.5480007305741315, total energy = -17.04358839168946 Attempting to perform relaxation using initial lattice constant guess of a = 2.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.043588 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.5480007215868676, total energy = -17.04358839168946 Attempting to perform relaxation using initial lattice constant guess of a = 2.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.043588 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.5480007248697802, total energy = -17.043588391689465 Attempting to perform relaxation using initial lattice constant guess of a = 2.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.043588 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.548000729840714, total energy = -17.043588391689465 Attempting to perform relaxation using initial lattice constant guess of a = 2.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.043588 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.548000733554363, total energy = -17.043588391689457 Attempting to perform relaxation using initial lattice constant guess of a = 2.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.043588 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.548000729695195, total energy = -17.04358839168946 Attempting to perform relaxation using initial lattice constant guess of a = 3.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.043588 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.5480007238686073, total energy = -17.04358839168946 Attempting to perform relaxation using initial lattice constant guess of a = 3.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.043588 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.5480007176520303, total energy = -17.043588391689457 Attempting to perform relaxation using initial lattice constant guess of a = 3.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.043588 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.5480007179081436, total energy = -17.04358839168946 Attempting to perform relaxation using initial lattice constant guess of a = 3.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.043588 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.5480007238686073, total energy = -17.04358839168946 Attempting to perform relaxation using initial lattice constant guess of a = 3.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.043588 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.548000741004943, total energy = -17.04358839168945 Attempting to perform relaxation using initial lattice constant guess of a = 3.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.043588 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.548000727430914, total energy = -17.043588391689465 Attempting to perform relaxation using initial lattice constant guess of a = 3.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.043588 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.548000730224885, total energy = -17.043588391689454 Attempting to perform relaxation using initial lattice constant guess of a = 3.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.043588 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.5480007287056607, total energy = -17.04358839168946 Attempting to perform relaxation using initial lattice constant guess of a = 4.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.043588 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5480007290840136, total energy = -17.04358839168946 Attempting to perform relaxation using initial lattice constant guess of a = 4.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -17.043588 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.5480007263831803, total energy = -17.043588391689457 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.54800072] Angstroms and c = 3.328694202404115 = ([1.30639453] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.125 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.54800072] Angstroms and c = 3.536737590054372 = ([1.38804419] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.125 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.54800072] Angstroms and c = 3.7447809777046293 = ([1.46969385] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.125 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.54800072] Angstroms and c = 3.9528243653548865 = ([1.5513435] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.125 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.54800072] Angstroms and c = 4.160867753005144 = ([1.63299316] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.125 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.54800072] Angstroms and c = 4.368911140655401 = ([1.71464282] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.125 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.54800072] Angstroms and c = 4.576954528305658 = ([1.79629248] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.125 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.54800072] Angstroms and c = 4.784997915955915 = ([1.87794214] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.125 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.54800072] Angstroms and c = 4.993041303606173 = ([1.95959179] * a) Angstroms Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.125 Angstroms Exception message: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part. Continuing... ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = [2.54800072] Angstroms, c = [4.16086775] Angstroms, c/a = 1.632993 Total energy: -17.043588391689468 eV Cohesive energy: -4.260897097922367 eV/atom ============================================================================== ==============================================================================