Element = Lattice = Model = Element: Fe Lattice: hcp Model: MEAM_LAMMPS_AsadiZaeemNouranian_2015_Fe__MO_492310898779_002 Computed model cutoff of 3.999999990463257 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 = -17.04358839173045 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 = 2.5480007172154724, total energy = -17.043588391730463 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: 40 Function evaluations: 86 Results for this minimization: a = 2.548000745475292, total energy = -17.043588391730452 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: 38 Function evaluations: 79 Results for this minimization: a = 2.548000733810482, total energy = -17.04358839173046 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 = 2.5480007216334366, total energy = -17.043588391730456 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: 36 Function evaluations: 77 Results for this minimization: a = 2.5480007275939007, total energy = -17.043588391730452 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: 36 Function evaluations: 74 Results for this minimization: a = 2.548000739701092, total energy = -17.043588391730456 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: 36 Function evaluations: 77 Results for this minimization: a = 2.5480007347650826, total energy = -17.043588391730456 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: 35 Function evaluations: 75 Results for this minimization: a = 2.5480007439851775, total energy = -17.043588391730452 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 = 2.5480007499456407, total energy = -17.043588391730445 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: 35 Function evaluations: 76 Results for this minimization: a = 2.5480007172678603, total energy = -17.043588391730452 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: 34 Function evaluations: 74 Results for this minimization: a = 2.548000722471625, total energy = -17.04358839173046 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: 32 Function evaluations: 69 Results for this minimization: a = 2.5480007268488407, total energy = -17.043588391730452 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: 33 Function evaluations: 70 Results for this minimization: a = 2.5480007227510213, total energy = -17.043588391730452 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: 69 Results for this minimization: a = 2.5480007332982493, total energy = -17.043588391730456 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: 73 Results for this minimization: a = 2.5480007389327506, total energy = -17.043588391730456 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: 74 Results for this minimization: a = 2.548000732809303, total energy = -17.043588391730456 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: 35 Function evaluations: 74 Results for this minimization: a = 2.5480007380247116, total energy = -17.043588391730456 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: 36 Function evaluations: 76 Results for this minimization: a = 2.548000733647495, total energy = -17.043588391730456 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: 75 Results for this minimization: a = 2.548000733926891, total energy = -17.043588391730456 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 = 2.54800073057413, total energy = -17.043588391730456 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: 79 Results for this minimization: a = 2.548000732157377, total energy = -17.043588391730456 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: 75 Results for this minimization: a = 2.5480007246369496, total energy = -17.043588391730456 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: 36 Function evaluations: 77 Results for this minimization: a = 2.548000728615439, total energy = -17.043588391730456 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 = 2.5480007227510204, total energy = -17.043588391730456 ============================================================================== ============================================================================== 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 = 3.3286941980925233 = ([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 = 4.0 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 = 3.536737585473306 = ([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 = 4.0 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 = 3.7447809728540884 = ([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 = 4.0 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 = 3.952824360234871 = ([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 = 4.0 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 = 4.1608677476156535 = ([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 = 4.0 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 = 4.368911134996436 = ([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 = 4.0 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 = 4.576954522377219 = ([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 = 4.0 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 = 4.784997909758001 = ([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 = 4.0 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 = 4.993041297138784 = ([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 = 4.0 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: -17.043588391730463 eV Cohesive energy: -4.260897097932616 eV/atom ============================================================================== ==============================================================================