Element = Lattice = Model = Element: Co Lattice: hcp Model: MEAM_LAMMPS_OhSeolLee_2020_CoTi__MO_862371677648_002 Computed model cutoff of 4.79999999620023 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: 81 Results for this minimization: a = 2.5001621671021015, total energy = -17.636723132922352 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 = 2.5001621598377826, total energy = -17.63672313292236 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: 83 Results for this minimization: a = 2.500162150710821, total energy = -17.636723132922356 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: 38 Function evaluations: 83 Results for this minimization: a = 2.5001621601637503, total energy = -17.636723132922363 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: 80 Results for this minimization: a = 2.5001621520146755, total energy = -17.636723132922356 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 = 2.5001621624454873, total energy = -17.636723132922363 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 = 2.5001621544361115, total energy = -17.636723132922356 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: 35 Function evaluations: 74 Results for this minimization: a = 2.500162163749337, total energy = -17.636723132922352 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: 34 Function evaluations: 71 Results for this minimization: a = 2.5001621633768094, total energy = -17.636723132922352 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 = 2.500162165710936, total energy = -17.63672313292236 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: 69 Results for this minimization: a = 2.5001621582137896, total energy = -17.636723132922352 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: 69 Results for this minimization: a = 2.500162164622453, total energy = -17.63672313292236 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: 70 Results for this minimization: a = 2.5001621581614017, total energy = -17.636723132922356 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: 71 Results for this minimization: a = 2.500162155088038, total energy = -17.636723132922352 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: 34 Function evaluations: 75 Results for this minimization: a = 2.5001621514558785, total energy = -17.636723132922356 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: 34 Function evaluations: 73 Results for this minimization: a = 2.500162165000801, total energy = -17.63672313292236 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: 74 Results for this minimization: a = 2.500162155926227, total energy = -17.636723132922352 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: 36 Function evaluations: 78 Results for this minimization: a = 2.500162157230079, total energy = -17.636723132922356 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: 74 Results for this minimization: a = 2.500162166683003, total energy = -17.63672313292236 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: 77 Results for this minimization: a = 2.5001621631905433, total energy = -17.63672313292235 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: 37 Function evaluations: 80 Results for this minimization: a = 2.500162153132259, total energy = -17.636723132922352 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: 76 Results for this minimization: a = 2.5001621596515156, total energy = -17.636723132922356 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: 79 Results for this minimization: a = 2.5001621686387807, total energy = -17.636723132922363 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: 76 Results for this minimization: a = 2.500162163912315, total energy = -17.636723132922363 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: 80 Results for this minimization: a = 2.500162172317504, total energy = -17.63672313292236 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: -17.636723 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.500162163749339, total energy = -17.636723132922352 Attempting to perform relaxation using initial lattice constant guess of a = 4.25 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 = 2.500162152748086, total energy = -17.636723132922352 Attempting to perform relaxation using initial lattice constant guess of a = 4.375 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 = 2.500162165844813, total energy = -17.636723132922356 Attempting to perform relaxation using initial lattice constant guess of a = 4.5 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 = 2.5001621631905397, total energy = -17.636723132922356 Attempting to perform relaxation using initial lattice constant guess of a = 4.625 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 = 2.5001621588133265, total energy = -17.636723132922356 Attempting to perform relaxation using initial lattice constant guess of a = 4.75 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 = 2.500162164180076, total energy = -17.63672313292236 Attempting to perform relaxation using initial lattice constant guess of a = 4.875 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 = 2.500162157602605, total energy = -17.63672313292236 ============================================================================== ============================================================================== 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 = 3.266198168861728 = ([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 = 4.875 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 = 3.470335554415586 = ([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 = 4.875 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 = 3.674472939969444 = ([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 = 4.875 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 = 3.8786103255233018 = ([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 = 4.875 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 = 4.082747711077159 = ([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 = 4.875 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 = 4.286885096631018 = ([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 = 4.875 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 = 4.491022482184876 = ([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 = 4.875 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 = 4.695159867738734 = ([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 = 4.875 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 = 4.899297253292591 = ([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 = 4.875 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 = [4.08274771] Angstroms, c/a = 1.632993 Total energy: -17.636723132922363 eV Cohesive energy: -4.409180783230591 eV/atom ============================================================================== ==============================================================================