Element = Lattice = Model = Element: Nb Lattice: hcp Model: EAM_MagneticCubic_DerletNguyenDudarev_2007_Nb__MO_218026715338_002 Computed model cutoff of 4.451893887966905 Angstroms Computed isolated atomic energy of 0.0 eV for species Nb ============================================================================== ============================================================================== 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: -29.567633 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.961665668897333, total energy = -29.56763339830871 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: -29.567633 Iterations: 42 Function evaluations: 88 Results for this minimization: a = 2.961665696650742, total energy = -29.567633398308722 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: -29.567633 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.9616656601428986, total energy = -29.567633398308658 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: -29.567633 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.961665678408469, total energy = -29.567633398308732 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: -29.567633 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.961665669828656, total energy = -29.56763339830866 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: -29.567633 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.9616656959056877, total energy = -29.567633398308686 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: -29.567633 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.961665686964988, total energy = -29.56763339830868 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: -29.567633 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.9616657053120434, total energy = -29.5676333983087 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: -29.567633 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.9616656757891207, total energy = -29.56763339830871 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: -29.567633 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.961665685847403, total energy = -29.56763339830871 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: -29.567633 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.96166569790803, total energy = -29.567633398308715 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: -29.567633 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.96166567020118, total energy = -29.567633398308693 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: -29.567633 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.9616656824946404, total energy = -29.567633398308708 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: -29.567633 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.961665699759034, total energy = -29.567633398308704 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: -29.567633 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.961665681097657, total energy = -29.56763339830871 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: -29.567633 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.961665687948699, total energy = -29.56763339830871 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: -29.567633 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.96166569860652, total energy = -29.5676333983087 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: -29.567633 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.9616656713187695, total energy = -29.56763339830869 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: -29.567633 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.9616656983271237, total energy = -29.567633398308704 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: -29.567633 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.9616656962316474, total energy = -29.56763339830869 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: -29.567633 Iterations: 37 Function evaluations: 82 Results for this minimization: a = 2.961665683053432, total energy = -29.567633398308722 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: -29.567633 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.961665687384083, total energy = -29.567633398308693 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: -29.567633 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.961665691342205, total energy = -29.56763339830868 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: -29.567633 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.961665690847437, total energy = -29.56763339830873 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: -29.567633 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.9616656782105553, total energy = -29.567633398308683 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: -29.567633 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.961665709782392, total energy = -29.5676333983087 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: -29.567633 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.9616656862432116, total energy = -29.567633398308708 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: -29.567633 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.9616656810976565, total energy = -29.56763339830869 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: -29.567633 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.9616656765341722, total energy = -29.56763339830869 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.96166568] Angstroms and c = 3.869103840434415 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -29.567633 Iterations: 70 Function evaluations: 149 Results for this minimization: a = 2.9616657181667456, c = 4.836379727271636, total energy = -29.567633398308683 Attempting to perform relaxation using initial lattice constant guess of a = [2.96166568] Angstroms and c = 4.110922830461566 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -29.567633 Iterations: 75 Function evaluations: 158 Results for this minimization: a = 2.9616656924024314, c = 4.836379788734007, total energy = -29.567633398308697 Attempting to perform relaxation using initial lattice constant guess of a = [2.96166568] Angstroms and c = 4.352741820488717 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -29.567633 Iterations: 69 Function evaluations: 150 Results for this minimization: a = 2.9616656704959254, c = 4.836379831696483, total energy = -29.567633398308754 Attempting to perform relaxation using initial lattice constant guess of a = [2.96166568] Angstroms and c = 4.594560810515867 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -29.567633 Iterations: 69 Function evaluations: 146 Results for this minimization: a = 2.9616656890532047, c = 4.836379792889642, total energy = -29.567633398308704 Attempting to perform relaxation using initial lattice constant guess of a = [2.96166568] Angstroms and c = 4.836379800543018 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -29.567633 Iterations: 67 Function evaluations: 147 Results for this minimization: a = 2.9616656991268915, c = 4.836379782988972, total energy = -29.567633398308704 Attempting to perform relaxation using initial lattice constant guess of a = [2.96166568] Angstroms and c = 5.078198790570169 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -29.567633 Iterations: 77 Function evaluations: 155 Results for this minimization: a = 2.9616656891534916, c = 4.836379818864119, total energy = -29.56763339830872 Attempting to perform relaxation using initial lattice constant guess of a = [2.96166568] Angstroms and c = 5.32001778059732 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -29.567633 Iterations: 77 Function evaluations: 156 Results for this minimization: a = 2.961665692260068, c = 4.836379816071316, total energy = -29.5676333983087 Attempting to perform relaxation using initial lattice constant guess of a = [2.96166568] Angstroms and c = 5.5618367706244705 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -29.567633 Iterations: 77 Function evaluations: 164 Results for this minimization: a = 2.9616657005911105, c = 4.836379749615974, total energy = -29.567633398308704 Attempting to perform relaxation using initial lattice constant guess of a = [2.96166568] Angstroms and c = 5.803655760651621 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -29.567633 Iterations: 70 Function evaluations: 154 Results for this minimization: a = 2.961665697970566, c = 4.836379815141871, total energy = -29.5676333983087 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.9616656704959254 Angstroms, c = 4.836379831696483 Angstroms, c/a = 1.632993 Total energy: -29.567633398308754 eV Cohesive energy: -7.3919083495771885 eV/atom ============================================================================== ============================================================================== Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41 Potential info: Nb potential Atomic number: 41