Element = Lattice = Model = Element: Co Lattice: hcp Model: MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_849011491644_002 Computed model cutoff of 3.699999999701983 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: 38 Function evaluations: 82 Results for this minimization: a = 2.500162171944979, total energy = -17.63672313188892 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: 83 Results for this minimization: a = 2.5001621514558794, total energy = -17.63672313188892 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: 39 Function evaluations: 82 Results for this minimization: a = 2.50016216840595, total energy = -17.636723131888925 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: 81 Results for this minimization: a = 2.5001621519681114, total energy = -17.636723131888914 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: 37 Function evaluations: 77 Results for this minimization: a = 2.500162167102101, total energy = -17.63672313188892 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: 37 Function evaluations: 79 Results for this minimization: a = 2.5001621551811715, total energy = -17.636723131888914 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: 75 Results for this minimization: a = 2.500162175297737, total energy = -17.636723131888917 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: 76 Results for this minimization: a = 2.500162156764418, total energy = -17.636723131888917 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: 75 Results for this minimization: a = 2.5001621738076225, total energy = -17.636723131888925 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: 73 Results for this minimization: a = 2.5001621648203587, total energy = -17.636723131888928 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 = 2.5001621514558803, total energy = -17.636723131888917 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: 32 Function evaluations: 69 Results for this minimization: a = 2.5001621626317503, total energy = -17.63672313188892 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: 66 Results for this minimization: a = 2.500162161886692, total energy = -17.63672313188892 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: 33 Function evaluations: 72 Results for this minimization: a = 2.5001621668227023, total energy = -17.636723131888928 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: 76 Results for this minimization: a = 2.5001621596515173, total energy = -17.636723131888917 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 = 2.500162164331413, total energy = -17.63672313188892 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: 75 Results for this minimization: a = 2.50016216598451, total energy = -17.63672313188892 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 = 2.500162161886692, total energy = -17.636723131888917 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: 35 Function evaluations: 73 Results for this minimization: a = 2.5001621697098013, total energy = -17.636723131888917 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 = 2.5001621587900438, total energy = -17.63672313188892 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: 76 Results for this minimization: a = 2.500162159651517, total energy = -17.636723131888917 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: 78 Results for this minimization: a = 2.5001621596515156, total energy = -17.63672313188892 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: 37 Function evaluations: 78 Results for this minimization: a = 2.500162157812156, total energy = -17.636723131888917 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.50016216] Angstroms and c = 3.266198174945096 = ([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 = 3.75 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 = [2.50016216] Angstroms and c = 3.4703355608791644 = ([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 = 3.75 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 = [2.50016216] Angstroms and c = 3.674472946813233 = ([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 = 3.75 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 = [2.50016216] Angstroms and c = 3.8786103327473014 = ([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 = 3.75 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 = [2.50016216] Angstroms and c = 4.08274771868137 = ([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 = 3.75 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 = [2.50016216] Angstroms and c = 4.286885104615438 = ([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 = 3.75 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 = [2.50016216] Angstroms and c = 4.491022490549507 = ([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 = 3.75 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 = [2.50016216] Angstroms and c = 4.695159876483576 = ([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 = 3.75 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 = [2.50016216] Angstroms and c = 4.899297262417644 = ([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 = 3.75 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 = [2.50016216] Angstroms, c = [4.08274772] Angstroms, c/a = 1.632993 Total energy: -17.636723131888928 eV Cohesive energy: -4.409180782972232 eV/atom ============================================================================== ==============================================================================