Element = Lattice = Model = Element: Al 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 Al ============================================================================== ============================================================================== 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: -13.342547 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.882255673594776, total energy = -13.34254734986505 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: -13.342547 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.8822556708939366, total energy = -13.342547349865049 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: -13.342547 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.8822556734085083, total energy = -13.34254734986505 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: -13.342547 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.882255668193109, total energy = -13.342547349865056 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: -13.342547 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.882255675643686, total energy = -13.342547349865054 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: -13.342547 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.8822556748287766, total energy = -13.342547349865054 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: -13.342547 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.8822556586703287, total energy = -13.34254734986505 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: -13.342547 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.8822556789964437, total energy = -13.342547349865052 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: -13.342547 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8822556735947753, total energy = -13.342547349865052 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: -13.342547 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.882255662791433, total energy = -13.34254734986505 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: -13.342547 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.8822556734085083, total energy = -13.342547349865049 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: -13.342547 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8822556789964424, total energy = -13.342547349865049 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: -13.342547 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.8822556658415124, total energy = -13.342547349865052 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: -13.342547 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.8822556708939375, total energy = -13.342547349865052 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: -13.342547 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.8822556681931024, total energy = -13.342547349865052 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: -13.342547 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.8822556620230895, total energy = -13.34254734986505 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: -13.342547 Iterations: 33 Function evaluations: 69 Results for this minimization: a = 2.8822556734085083, total energy = -13.342547349865047 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: -13.342547 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.8822556789964437, total energy = -13.342547349865049 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: -13.342547 Iterations: 35 Function evaluations: 72 Results for this minimization: a = 2.8822556708939366, total energy = -13.34254734986505 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: -13.342547 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.882255673827603, total energy = -13.342547349865049 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: -13.342547 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.882255658507346, total energy = -13.342547349865047 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: -13.342547 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.8822556629078457, total energy = -13.342547349865043 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: -13.342547 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.8822556727100164, total energy = -13.34254734986505 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: -13.342547 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8822556585073444, total energy = -13.342547349865049 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: -13.342547 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.8822556735947717, total energy = -13.342547349865047 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: -13.342547 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.88225567075424, total energy = -13.342547349865049 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.88225567] Angstroms and c = 3.7653630375027713 = ([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 = [2.88225567] Angstroms and c = 4.000698227346694 = ([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 = [2.88225567] Angstroms and c = 4.236033417190617 = ([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 = [2.88225567] Angstroms and c = 4.47136860703454 = ([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 = [2.88225567] Angstroms and c = 4.706703796878463 = ([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 = [2.88225567] Angstroms and c = 4.942038986722386 = ([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 = [2.88225567] Angstroms and c = 5.177374176566309 = ([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 = [2.88225567] Angstroms and c = 5.4127093664102315 = ([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 = [2.88225567] Angstroms and c = 5.648044556254154 = ([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 = [2.88225567] Angstroms, c = [4.7067038] Angstroms, c/a = 1.632993 Total energy: -13.342547349865056 eV Cohesive energy: -3.335636837466264 eV/atom ============================================================================== ==============================================================================