Element = Lattice = Model = Element: Fe Lattice: hcp Model: MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002 Computed model cutoff of 3.5999999965727416 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: -16.983638 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.525721645355228, total energy = -16.98363812955233 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: -16.983638 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.525721641164273, total energy = -16.983638129552332 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: -16.983638 Iterations: 40 Function evaluations: 84 Results for this minimization: a = 2.5257216412574053, total energy = -16.983638129552332 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: -16.983638 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5257216397672932, total energy = -16.98363812955233 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: -16.983638 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.525721636693927, total energy = -16.98363812955234 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: -16.983638 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.525721637997778, total energy = -16.983638129552325 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: -16.983638 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.5257216359954335, total energy = -16.983638129552332 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: -16.983638 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5257216406753287, total energy = -16.983638129552332 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: -16.983638 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.525721633434297, total energy = -16.98363812955233 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: -16.983638 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.5257216397672897, total energy = -16.983638129552332 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: -16.983638 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.5257216436788443, total energy = -16.983638129552325 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: -16.983638 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.5257216438651087, total energy = -16.983638129552325 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: -16.983638 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.5257216412574053, total energy = -16.98363812955233 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: -16.983638 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.5257216447964304, total energy = -16.983638129552332 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: -16.983638 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.5257216377183784, total energy = -16.983638129552325 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: -16.983638 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.525721634284127, total energy = -16.983638129552332 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: -16.983638 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.525721640884875, total energy = -16.983638129552325 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: -16.983638 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.525721636484377, total energy = -16.983638129552336 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: -16.983638 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5257216320198497, total energy = -16.98363812955233 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: -16.983638 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.5257216334110115, total energy = -16.983638129552332 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: -16.983638 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5257216350175433, total energy = -16.983638129552332 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: -16.983638 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5257216349244103, total energy = -16.983638129552332 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.52572164] Angstroms and c = 3.2995889291772347 = ([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 = 3.625 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 = [2.52572164] Angstroms and c = 3.5058132372508117 = ([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 = 3.625 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 = [2.52572164] Angstroms and c = 3.712037545324389 = ([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 = 3.625 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 = [2.52572164] Angstroms and c = 3.918261853397966 = ([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 = 3.625 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 = [2.52572164] Angstroms and c = 4.124486161471543 = ([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 = 3.625 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 = [2.52572164] Angstroms and c = 4.33071046954512 = ([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 = 3.625 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 = [2.52572164] Angstroms and c = 4.536934777618697 = ([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 = 3.625 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 = [2.52572164] Angstroms and c = 4.743159085692274 = ([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 = 3.625 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 = [2.52572164] Angstroms and c = 4.949383393765851 = ([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 = 3.625 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 = [2.52572164] Angstroms, c = [4.12448616] Angstroms, c/a = 1.632993 Total energy: -16.98363812955234 eV Cohesive energy: -4.245909532388085 eV/atom ============================================================================== ==============================================================================