Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Cu__MO_759493141826_000 Computed model cutoff of 5.715752001702792 Angstroms Computed isolated atomic energy of 0.0 eV for species Cu ============================================================================== ============================================================================== 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)) Optimization terminated successfully. Current function value: -14.136387 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.5689671114087105, total energy = -14.136387025272997 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: -14.136387 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.5689670924097316, total energy = -14.136387025272919 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: -14.136387 Iterations: 34 Function evaluations: 70 Results for this minimization: a = 2.568967138824518, total energy = -14.136387025272967 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: -14.136387 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.5689671460539105, total energy = -14.136387025272967 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: -14.136387 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.5689671374857417, total energy = -14.136387025272944 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: -14.136387 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.568967143073678, total energy = -14.136387025272978 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: -14.136387 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.5689671220257884, total energy = -14.136387025272972 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: -14.136387 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.5689671566127794, total energy = -14.136387025272986 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: -14.136387 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.5689671132713547, total energy = -14.136387025272981 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: -14.136387 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.5689671247499053, total energy = -14.136387025272997 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: -14.136387 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.5689671747386456, total energy = -14.136387025272933 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: -14.136387 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.5689671293948777, total energy = -14.13638702527295 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: -14.136387 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.568967131673706, total energy = -14.13638702527296 Attempting to perform relaxation using initial lattice constant guess of a = 3.5 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 = 3.5 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -14.136387 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5689671352389247, total energy = -14.13638702527297 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: -14.136387 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.5689671114087105, total energy = -14.13638702527299 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: -14.136387 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.568967143073675, total energy = -14.136387025272992 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: -14.136387 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.5689671412110315, total energy = -14.136387025272967 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: -14.136387 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.5689671114087123, total energy = -14.136387025272965 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: -14.136387 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.568967126950151, total energy = -14.136387025273011 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: -14.136387 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.5689671366126277, total energy = -14.136387025272958 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.0 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.56896713] Angstroms and c = 3.356084601072835 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -14.149166 Iterations: 79 Function evaluations: 162 Results for this minimization: a = 2.545260010844715, c = 4.268799183694911, total energy = -14.149166296812787 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896713] Angstroms and c = 3.5658398886398874 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -14.149166 Iterations: 71 Function evaluations: 153 Results for this minimization: a = 2.5452599060484364, c = 4.268799294962344, total energy = -14.149166296812794 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896713] Angstroms and c = 3.7755951762069397 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -14.149166 Iterations: 73 Function evaluations: 153 Results for this minimization: a = 2.5452599546209056, c = 4.2687991249772645, total energy = -14.149166296812806 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896713] Angstroms and c = 3.985350463773992 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -14.149166 Iterations: 62 Function evaluations: 139 Results for this minimization: a = 2.5452600020362786, c = 4.2687990526140736, total energy = -14.149166296812785 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896713] Angstroms and c = 4.195105751341044 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -14.149166 Iterations: 69 Function evaluations: 147 Results for this minimization: a = 2.5452600009772546, c = 4.268799171031324, total energy = -14.149166296812764 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896713] Angstroms and c = 4.404861038908097 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -14.149166 Iterations: 65 Function evaluations: 141 Results for this minimization: a = 2.545259979282713, c = 4.26879904395053, total energy = -14.149166296812789 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896713] Angstroms and c = 4.614616326475149 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -14.149166 Iterations: 75 Function evaluations: 155 Results for this minimization: a = 2.5452599417018593, c = 4.2687992086788045, total energy = -14.149166296812778 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896713] Angstroms and c = 4.824371614042201 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -14.149166 Iterations: 75 Function evaluations: 158 Results for this minimization: a = 2.5452599825452733, c = 4.268799112478316, total energy = -14.149166296812831 Attempting to perform relaxation using initial lattice constant guess of a = [2.56896713] Angstroms and c = 5.034126901609254 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -14.149166 Iterations: 73 Function evaluations: 159 Results for this minimization: a = 2.545259959785071, c = 4.268799102830572, total energy = -14.149166296812812 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.5452599825452733 Angstroms, c = 4.268799112478316 Angstroms, c/a = 1.677156 Total energy: -14.149166296812831 eV Cohesive energy: -3.537291574203208 eV/atom ============================================================================== ==============================================================================