Element = Lattice = Model = Element: Ta Lattice: hcp Model: EAM_MagneticCubic_DerletNguyenDudarev_2007_Ta__MO_261274272789_002 Computed model cutoff of 4.458593970090183 Angstroms Computed isolated atomic energy of 0.0 eV for species Ta ============================================================================== ============================================================================== 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: -31.883442 Iterations: 40 Function evaluations: 83 Results for this minimization: a = 2.9579154275357755, total energy = -31.88344246132263 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: -31.883442 Iterations: 40 Function evaluations: 86 Results for this minimization: a = 2.9579153917729837, total energy = -31.883442461322566 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: -31.883442 Iterations: 40 Function evaluations: 88 Results for this minimization: a = 2.9579154131934047, total energy = -31.883442461322623 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: -31.883442 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.9579154112085297, total energy = -31.883442461322588 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: -31.883442 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.9579154162900547, total energy = -31.8834424613226 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: -31.883442 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.957915410248099, total energy = -31.88344246132263 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: -31.883442 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.9579153977334496, total energy = -31.88344246132261 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: -31.883442 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.9579154015518725, total energy = -31.883442461322563 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: -31.883442 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.9579154163599037, total energy = -31.883442461322645 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: -31.883442 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.9579154074192058, total energy = -31.883442461322584 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: -31.883442 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.957915445417166, total energy = -31.88344246132257 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: -31.883442 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.9579154247418025, total energy = -31.88344246132263 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: -31.883442 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.957915406441316, total energy = -31.883442461322588 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: -31.883442 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.9579154303297415, total energy = -31.883442461322623 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: -31.883442 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.9579154131293763, total energy = -31.88344246132264 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: -31.883442 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.9579154096543796, total energy = -31.883442461322623 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: -31.883442 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.9579154163599015, total energy = -31.883442461322588 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: -31.883442 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.95791542121151, total energy = -31.883442461322627 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: -31.883442 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.957915438094643, total energy = -31.88344246132259 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: -31.883442 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.9579153985570876, total energy = -31.883442461322577 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: -31.883442 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.9579154286999243, total energy = -31.883442461322627 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: -31.883442 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.9579154362203535, total energy = -31.8834424613226 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: -31.883442 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.9579153917729855, total energy = -31.88344246132257 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: -31.883442 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.9579154275474115, total energy = -31.883442461322584 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: -31.883442 Iterations: 38 Function evaluations: 77 Results for this minimization: a = 2.957915415242313, total energy = -31.883442461322616 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: -31.883442 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.9579154398292307, total energy = -31.88344246132258 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: -31.883442 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.9579154359176743, total energy = -31.883442461322602 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: -31.883442 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.9579154144594213, total energy = -31.88344246132263 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: -31.883442 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.957915400154885, total energy = -31.883442461322602 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.95791542] Angstroms and c = 3.864204518610036 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -31.883442 Iterations: 70 Function evaluations: 154 Results for this minimization: a = 2.9579154261868954, c = 4.830255681945461, total energy = -31.883442461322627 Attempting to perform relaxation using initial lattice constant guess of a = [2.95791542] Angstroms and c = 4.105717301023163 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -31.883442 Iterations: 70 Function evaluations: 149 Results for this minimization: a = 2.9579154241134935, c = 4.830255677429571, total energy = -31.88344246132261 Attempting to perform relaxation using initial lattice constant guess of a = [2.95791542] Angstroms and c = 4.3472300834362905 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -31.883442 Iterations: 72 Function evaluations: 151 Results for this minimization: a = 2.9579154081885566, c = 4.8302557076954695, total energy = -31.8834424613226 Attempting to perform relaxation using initial lattice constant guess of a = [2.95791542] Angstroms and c = 4.588742865849417 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -31.883442 Iterations: 68 Function evaluations: 143 Results for this minimization: a = 2.957915405036153, c = 4.83025565362395, total energy = -31.883442461322613 Attempting to perform relaxation using initial lattice constant guess of a = [2.95791542] Angstroms and c = 4.830255648262543 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -31.883442 Iterations: 67 Function evaluations: 145 Results for this minimization: a = 2.957915425913595, c = 4.83025562173661, total energy = -31.883442461322634 Attempting to perform relaxation using initial lattice constant guess of a = [2.95791542] Angstroms and c = 5.071768430675671 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -31.883442 Iterations: 71 Function evaluations: 150 Results for this minimization: a = 2.957915431850819, c = 4.830255616476665, total energy = -31.88344246132262 Attempting to perform relaxation using initial lattice constant guess of a = [2.95791542] Angstroms and c = 5.313281213088798 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -31.883442 Iterations: 72 Function evaluations: 156 Results for this minimization: a = 2.957915423889352, c = 4.830255609905132, total energy = -31.883442461322616 Attempting to perform relaxation using initial lattice constant guess of a = [2.95791542] Angstroms and c = 5.5547939955019245 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -31.883442 Iterations: 72 Function evaluations: 151 Results for this minimization: a = 2.9579153815682147, c = 4.830255689686024, total energy = -31.883442461322574 Attempting to perform relaxation using initial lattice constant guess of a = [2.95791542] Angstroms and c = 5.796306777915051 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -31.883442 Iterations: 74 Function evaluations: 150 Results for this minimization: a = 2.957915405423085, c = 4.830255671935879, total energy = -31.883442461322606 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = [2.95791542] Angstroms, c = [4.83025565] Angstroms, c/a = 1.632993 Total energy: -31.883442461322645 eV Cohesive energy: -7.970860615330661 eV/atom ============================================================================== ============================================================================== Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73