Element = Lattice = Model = Element: Ta Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ta__MO_568033730744_000 Computed model cutoff of 6.3953377773240545 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.625 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.75 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 1.875 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 2.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 2.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -31.446826 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.9275009717326617, total energy = -31.44682631738134 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: -31.446826 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.927501040697097, total energy = -31.44682631738121 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: -31.446826 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.927501007448882, total energy = -31.446826317381262 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: -31.446826 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.927500978438184, total energy = -31.446826317381305 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: -31.446826 Iterations: 32 Function evaluations: 67 Results for this minimization: a = 2.927500948403031, total energy = -31.446826317381284 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: -31.446826 Iterations: 32 Function evaluations: 67 Results for this minimization: a = 2.9275009978708115, total energy = -31.4468263173813 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: -31.446826 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.92750099003315, total energy = -31.446826317381294 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: -31.446826 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.927500922814943, total energy = -31.446826317381213 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: -31.446826 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.92750094179064, total energy = -31.446826317381312 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: -31.446826 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.927500961883924, total energy = -31.44682631738132 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: -31.446826 Iterations: 36 Function evaluations: 80 Results for this minimization: a = 2.927500963769853, total energy = -31.446826317381255 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: -31.446826 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.927500966796649, total energy = -31.4468263173813 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: -31.446826 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.927500995429, total energy = -31.446826317381305 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: -31.446826 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.927501036413011, total energy = -31.446826317381245 Attempting to perform relaxation using initial lattice constant guess of a = 4.0 Angstroms (c/a fixed at sqrt(8/3)) 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: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -31.446826 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.9275009717326568, total energy = -31.446826317381372 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: -31.446826 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.927501002248026, total energy = -31.446826317381323 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: -31.446826 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.9275010406971, total energy = -31.44682631738121 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: -31.446826 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.927500990635596, total energy = -31.446826317381333 Attempting to perform relaxation using initial lattice constant guess of a = 5.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -31.446826 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.9275010069832206, total energy = -31.446826317381255 Attempting to perform relaxation using initial lattice constant guess of a = 5.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.625 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.75 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 6.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.125 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 6.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 6.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.375 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 6.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 6.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.92750097] Angstroms and c = 3.824471254531696 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -31.446828 Iterations: 74 Function evaluations: 158 Results for this minimization: a = 2.92777277850264, c = 4.779699358869453, total energy = -31.44682789873617 Attempting to perform relaxation using initial lattice constant guess of a = [2.92750097] Angstroms and c = 4.0635007079399275 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -31.446828 Iterations: 71 Function evaluations: 154 Results for this minimization: a = 2.9277727530616438, c = 4.779699354119754, total energy = -31.44682789873617 Attempting to perform relaxation using initial lattice constant guess of a = [2.92750097] Angstroms and c = 4.302530161348159 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -31.446828 Iterations: 68 Function evaluations: 146 Results for this minimization: a = 2.9277727526308315, c = 4.779699549763833, total energy = -31.446827898736192 Attempting to perform relaxation using initial lattice constant guess of a = [2.92750097] Angstroms and c = 4.54155961475639 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -31.446828 Iterations: 72 Function evaluations: 151 Results for this minimization: a = 2.9277727119246624, c = 4.77969957312065, total energy = -31.446827898736196 Attempting to perform relaxation using initial lattice constant guess of a = [2.92750097] Angstroms and c = 4.7805890681646215 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -31.446828 Iterations: 73 Function evaluations: 151 Results for this minimization: a = 2.927772790888218, c = 4.779699573905862, total energy = -31.446827898736107 Attempting to perform relaxation using initial lattice constant guess of a = [2.92750097] Angstroms and c = 5.019618521572853 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -31.446828 Iterations: 71 Function evaluations: 151 Results for this minimization: a = 2.9277727063518224, c = 4.779699531743333, total energy = -31.44682789873616 Attempting to perform relaxation using initial lattice constant guess of a = [2.92750097] Angstroms and c = 5.258647974981084 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -31.446828 Iterations: 68 Function evaluations: 149 Results for this minimization: a = 2.9277727592996787, c = 4.779699541215966, total energy = -31.446827898736128 Attempting to perform relaxation using initial lattice constant guess of a = [2.92750097] Angstroms and c = 5.4976774283893155 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -31.446828 Iterations: 84 Function evaluations: 171 Results for this minimization: a = 2.927772685719797, c = 4.77969961916942, total energy = -31.446827898736167 Attempting to perform relaxation using initial lattice constant guess of a = [2.92750097] Angstroms and c = 5.736706881797547 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -31.446828 Iterations: 73 Function evaluations: 158 Results for this minimization: a = 2.927772702525673, c = 4.779699551847487, total energy = -31.44682789873618 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.9277727119246624 Angstroms, c = 4.77969957312065 Angstroms, c/a = 1.632538 Total energy: -31.446827898736196 eV Cohesive energy: -7.861706974684049 eV/atom ============================================================================== ==============================================================================