Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 Computed model cutoff of 5.558054412156353 Angstroms Computed isolated atomic energy of 0.0 eV for species Al ============================================================================== ============================================================================== 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: -13.334088 Iterations: 32 Function evaluations: 71 Results for this minimization: a = 2.85464486530982, total energy = -13.334087520530376 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: -13.334088 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.8546448953449723, total energy = -13.334087520530396 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: -13.334088 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.8546448472887276, total energy = -13.33408752053035 Attempting to perform relaxation using initial lattice constant guess of a = 3.125 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 = 3.125 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = 3.25 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 = 3.25 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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: -13.334088 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.8546448700595644, total energy = -13.334087520530362 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)) 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)) Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 3.875 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... 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)) 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... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.8546449] Angstroms and c = 3.7292924748991303 = ([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 = 5.625 Angstroms Exception message: Calling "kim_model.compute" failed. Continuing... Attempting to perform relaxation using initial lattice constant guess of a = [2.8546449] Angstroms and c = 3.962373254580326 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -13.363945 Iterations: 72 Function evaluations: 151 Results for this minimization: a = 2.818116886965604, c = 4.8755262702092, total energy = -13.363944947102473 Attempting to perform relaxation using initial lattice constant guess of a = [2.8546449] Angstroms and c = 4.195454034261521 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -13.363945 Iterations: 75 Function evaluations: 156 Results for this minimization: a = 2.818116837130521, c = 4.875526232915794, total energy = -13.363944947102466 Attempting to perform relaxation using initial lattice constant guess of a = [2.8546449] Angstroms and c = 4.428534813942718 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -13.363945 Iterations: 70 Function evaluations: 153 Results for this minimization: a = 2.8181168431591623, c = 4.875526174089635, total energy = -13.363944947102468 Attempting to perform relaxation using initial lattice constant guess of a = [2.8546449] Angstroms and c = 4.661615593623914 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -13.363945 Iterations: 70 Function evaluations: 148 Results for this minimization: a = 2.8181168860948356, c = 4.875526157288495, total energy = -13.363944947102466 Attempting to perform relaxation using initial lattice constant guess of a = [2.8546449] Angstroms and c = 4.894696373305109 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -13.363945 Iterations: 67 Function evaluations: 145 Results for this minimization: a = 2.8181168709548032, c = 4.875526099120448, total energy = -13.363944947102471 Attempting to perform relaxation using initial lattice constant guess of a = [2.8546449] Angstroms and c = 5.1277771529863045 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -13.363945 Iterations: 68 Function evaluations: 147 Results for this minimization: a = 2.8181168781319634, c = 4.875526169734754, total energy = -13.363944947102471 Attempting to perform relaxation using initial lattice constant guess of a = [2.8546449] Angstroms and c = 5.360857932667501 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -13.363945 Iterations: 73 Function evaluations: 153 Results for this minimization: a = 2.818116861034649, c = 4.875526250456795, total energy = -13.363944947102471 Attempting to perform relaxation using initial lattice constant guess of a = [2.8546449] Angstroms and c = 5.593938712348697 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -13.363945 Iterations: 74 Function evaluations: 157 Results for this minimization: a = 2.818116857367241, c = 4.87552621985837, total energy = -13.363944947102482 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.818116857367241 Angstroms, c = 4.87552621985837 Angstroms, c/a = 1.730065 Total energy: -13.363944947102482 eV Cohesive energy: -3.3409862367756205 eV/atom ============================================================================== ==============================================================================