Element = Lattice = Model = Element: U Lattice: hcp Model: EAM_Dynamo_SmirnovaStarikovStegailov_2012_U__MO_649864794085_000 Computed model cutoff of 5.999999994151337 Angstroms Computed isolated atomic energy of 0.0 eV for species U ============================================================================== ============================================================================== 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 2.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.375 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 = 2.375 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.5 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 = 2.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 2.625 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 = 2.625 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -16.009811 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.9961232951842254, total energy = -16.009811371902448 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: -16.009811 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.9961233021924274, total energy = -16.009811371902455 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: -16.009811 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.9961233027977867, total energy = -16.009811371902448 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: -16.009811 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.9961233027279377, total energy = -16.009811371902433 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: -16.009811 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.9961233010864814, total energy = -16.009811371902472 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: -16.009811 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.996123313345015, total energy = -16.009811371902426 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: -16.009811 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.996123335417359, total energy = -16.009811371902362 Attempting to perform relaxation using initial lattice constant guess of a = 3.625 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 = 3.625 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 3.75 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 = 3.75 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -16.009811 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.996123314474242, total energy = -16.00981137190243 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: -16.009811 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.99612329006195, total energy = -16.009811371902444 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 4.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.625 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 = 4.625 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.75 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 = 4.75 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 4.875 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 = 4.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -0.117809 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 5.794365588575602, total energy = -0.1178087773147595 Attempting to perform relaxation using initial lattice constant guess of a = 5.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.117809 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 5.794365588808432, total energy = -0.1178087773147595 Attempting to perform relaxation using initial lattice constant guess of a = 5.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.117809 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 5.794365589600057, total energy = -0.1178087773147595 Attempting to perform relaxation using initial lattice constant guess of a = 5.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.117809 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 5.79436558992602, total energy = -0.1178087773147595 Attempting to perform relaxation using initial lattice constant guess of a = 5.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.117809 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 5.794365590345116, total energy = -0.1178087773147595 Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.117809 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 5.794365590438247, total energy = -0.1178087773147595 Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.117809 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 5.794365588855, total energy = -0.1178087773147595 Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.117809 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 5.794365589623339, total energy = -0.1178087773147595 Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -0.117809 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 5.79436558932066, total energy = -0.1178087773147595 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.9961233] Angstroms and c = 3.9141190902000065 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -15.753597 Iterations: 69 Function evaluations: 149 Results for this minimization: a = 3.428416718597155, c = 4.002191069561976, total energy = -15.753597210027756 Attempting to perform relaxation using initial lattice constant guess of a = [2.9961233] Angstroms and c = 4.158751533337507 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -15.753597 Iterations: 74 Function evaluations: 154 Results for this minimization: a = 3.428416702230784, c = 4.002191176743001, total energy = -15.753597210027758 Attempting to perform relaxation using initial lattice constant guess of a = [2.9961233] Angstroms and c = 4.403383976475007 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -16.175465 Iterations: 71 Function evaluations: 150 Results for this minimization: a = 2.944942156683326, c = 5.101231962464888, total energy = -16.17546508967461 Attempting to perform relaxation using initial lattice constant guess of a = [2.9961233] Angstroms and c = 4.648016419612508 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -16.175465 Iterations: 65 Function evaluations: 146 Results for this minimization: a = 2.944942150071228, c = 5.1012319759239215, total energy = -16.17546508967461 Attempting to perform relaxation using initial lattice constant guess of a = [2.9961233] Angstroms and c = 4.8926488627500095 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -16.175465 Iterations: 68 Function evaluations: 147 Results for this minimization: a = 2.9449421519348498, c = 5.101231989161816, total energy = -16.17546508967461 Attempting to perform relaxation using initial lattice constant guess of a = [2.9961233] Angstroms and c = 5.13728130588751 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -16.175465 Iterations: 75 Function evaluations: 147 Results for this minimization: a = 2.944942146507825, c = 5.101231940316373, total energy = -16.175465089674606 Attempting to perform relaxation using initial lattice constant guess of a = [2.9961233] Angstroms and c = 5.38191374902501 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -16.175465 Iterations: 74 Function evaluations: 152 Results for this minimization: a = 2.9449421387768124, c = 5.101231898390539, total energy = -16.17546508967459 Attempting to perform relaxation using initial lattice constant guess of a = [2.9961233] Angstroms and c = 5.626546192162511 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -16.175465 Iterations: 73 Function evaluations: 156 Results for this minimization: a = 2.94494214169765, c = 5.101232017540103, total energy = -16.17546508967458 Attempting to perform relaxation using initial lattice constant guess of a = [2.9961233] Angstroms and c = 5.871178635300012 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -16.175465 Iterations: 80 Function evaluations: 162 Results for this minimization: a = 2.9449421268393907, c = 5.101231943601443, total energy = -16.175465089674596 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.944942156683326 Angstroms, c = 5.101231962464888 Angstroms, c/a = 1.732201 Total energy: -16.17546508967461 eV Cohesive energy: -4.0438662724186525 eV/atom ============================================================================== ==============================================================================