Element = Lattice = Model = Element: Co Lattice: hcp Model: MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_002 Computed model cutoff of 3.999999990463257 Angstroms Computed isolated atomic energy of 0.0 eV for species Co ============================================================================== ============================================================================== 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: -17.636723 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.5001621842384374, total energy = -17.636723131860986 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: -17.636723 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.5001621715724474, total energy = -17.636723131861 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: -17.636723 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.500162169802934, total energy = -17.636723131861007 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: -17.636723 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.5001621596515227, total energy = -17.636723131861 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: -17.636723 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.5001621638890383, total energy = -17.636723131861004 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: -17.636723 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.5001621695584633, total energy = -17.636723131861004 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: -17.636723 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.500162170082331, total energy = -17.636723131860997 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: -17.636723 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.500162163749337, total energy = -17.636723131860997 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: -17.636723 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.5001621637493385, total energy = -17.636723131861004 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: -17.636723 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.500162179069594, total energy = -17.636723131861 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: -17.636723 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.5001621715724482, total energy = -17.636723131861 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: -17.636723 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.500162176898448, total energy = -17.636723131861 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: -17.636723 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.5001621693372726, total energy = -17.636723131861 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: -17.636723 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.5001621629111477, total energy = -17.636723131861 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: -17.636723 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5001621637493363, total energy = -17.636723131861 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: -17.636723 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5001621712930486, total energy = -17.636723131860997 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: -17.636723 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.5001621704548587, total energy = -17.636723131861 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: -17.636723 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.5001621621777304, total energy = -17.636723131860997 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: -17.636723 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5001621624454855, total energy = -17.636723131861 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: -17.636723 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.500162178277969, total energy = -17.636723131860997 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: -17.636723 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.5001621544361106, total energy = -17.636723131860993 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: -17.636723 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5001621648843844, total energy = -17.636723131861 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: -17.636723 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.500162163749337, total energy = -17.636723131861 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: -17.636723 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.50016216896474, total energy = -17.636723131861 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: -17.636723 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5001621663570393, total energy = -17.636723131861004 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.50016217] Angstroms and c = 3.2661981814543046 = ([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 = [2.50016217] Angstroms and c = 3.470335567795199 = ([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 = [2.50016217] Angstroms and c = 3.674472954136093 = ([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 = [2.50016217] Angstroms and c = 3.878610340476987 = ([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 = [2.50016217] Angstroms and c = 4.082747726817882 = ([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 = [2.50016217] Angstroms and c = 4.2868851131587755 = ([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 = [2.50016217] Angstroms and c = 4.491022499499669 = ([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 = [2.50016217] Angstroms and c = 4.695159885840564 = ([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 = [2.50016217] Angstroms and c = 4.8992972721814585 = ([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 = [2.50016217] Angstroms, c = [4.08274773] Angstroms, c/a = 1.632993 Total energy: -17.636723131861007 eV Cohesive energy: -4.409180782965252 eV/atom ============================================================================== ==============================================================================