Element = Lattice = Model = Element: Ta Lattice: hcp Model: MEAM_LAMMPS_LeeBaskesKim_2001_Ta__MO_644143102837_001 Computed model cutoff of 3.999999990463257 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: -31.863283 Iterations: 40 Function evaluations: 82 Results for this minimization: a = 2.9482512462884225, total energy = -31.863282596413768 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: -31.863283 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.948251238465308, total energy = -31.86328259641376 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: -31.863283 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.9482512469403446, total energy = -31.86328259641377 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: -31.863283 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.948251241585246, total energy = -31.863282596413764 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: -31.863283 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.9482512471266125, total energy = -31.86328259641377 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: -31.863283 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.948251244868154, total energy = -31.86328259641377 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: -31.863283 Iterations: 39 Function evaluations: 82 Results for this minimization: a = 2.9482512418180695, total energy = -31.863282596413764 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: -31.863283 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.94825124705676, total energy = -31.863282596413764 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: -31.863283 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.948251245543363, total energy = -31.863282596413768 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: -31.863283 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.948251230828465, total energy = -31.86328259641376 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: -31.863283 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.948251238465309, total energy = -31.86328259641376 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: -31.863283 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.948251258395611, total energy = -31.86328259641376 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: -31.863283 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.9482512515969574, total energy = -31.863282596413764 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: -31.863283 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.9482512379065158, total energy = -31.863282596413764 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: -31.863283 Iterations: 32 Function evaluations: 69 Results for this minimization: a = 2.9482512376154775, total energy = -31.86328259641377 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: -31.863283 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.9482512356946247, total energy = -31.86328259641376 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: -31.863283 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.9482512472663074, total energy = -31.863282596413768 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: -31.863283 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.9482512560207397, total energy = -31.863282596413768 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: -31.863283 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.948251252435148, total energy = -31.86328259641376 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: -31.863283 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.9482512422371654, total energy = -31.863282596413768 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: -31.863283 Iterations: 36 Function evaluations: 74 Results for this minimization: a = 2.9482512535527334, total energy = -31.863282596413764 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: -31.863283 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.948251225054263, total energy = -31.863282596413754 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: -31.863283 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.9482512418180704, total energy = -31.863282596413768 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: -31.863283 Iterations: 35 Function evaluations: 72 Results for this minimization: a = 2.9482512490358186, total energy = -31.863282596413775 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: -31.863283 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.948251235485076, total energy = -31.86328259641377 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.94825125] Angstroms and c = 3.85157930328583 = ([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 = 4.0 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 = [2.94825125] Angstroms and c = 4.092303009741194 = ([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 = 4.0 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 = [2.94825125] Angstroms and c = 4.333026716196558 = ([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 = 4.0 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 = [2.94825125] Angstroms and c = 4.573750422651922 = ([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 = 4.0 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 = [2.94825125] Angstroms and c = 4.8144741291072854 = ([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 = 4.0 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 = [2.94825125] Angstroms and c = 5.05519783556265 = ([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 = 4.0 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 = [2.94825125] Angstroms and c = 5.295921542018014 = ([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 = 4.0 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 = [2.94825125] Angstroms and c = 5.536645248473378 = ([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 = 4.0 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 = [2.94825125] Angstroms and c = 5.7773689549287415 = ([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 = 4.0 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 = [2.94825125] Angstroms, c = [4.81447413] Angstroms, c/a = 1.632993 Total energy: -31.863282596413775 eV Cohesive energy: -7.965820649103444 eV/atom ============================================================================== ==============================================================================