Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005 Computed model cutoff of 6.403928750753437 Angstroms Computed isolated atomic energy of -9.5367431640625e-07 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)) Optimization terminated successfully. Current function value: -14.280354 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.886140993423763, total energy = -14.280353889712039 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: -14.280354 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.886141008138658, total energy = -14.280353889712051 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: -14.280354 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.886140994401649, total energy = -14.28035388971208 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: -14.280354 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.88614097633399, total energy = -14.280353889712043 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: -14.280354 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.886141072958708, total energy = -14.280353889712005 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: -14.280354 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.886141001665965, total energy = -14.280353889712028 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: -14.280354 Iterations: 32 Function evaluations: 68 Results for this minimization: a = 2.8861409971490506, total energy = -14.280353889712059 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: -14.280354 Iterations: 33 Function evaluations: 72 Results for this minimization: a = 2.886141051485902, total energy = -14.280353889712037 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: -14.280354 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.8861409650649876, total energy = -14.280353889711998 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: -14.280354 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8861409740056843, total energy = -14.280353889712014 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: -14.280354 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8861409594770513, total energy = -14.280353889712023 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: -14.280354 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.886141005926765, total energy = -14.280353889712046 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: -14.280354 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.886140995472668, total energy = -14.280353889712043 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: -14.280354 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8861409761011583, total energy = -14.28035388971204 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: -14.280354 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.886141015565954, total energy = -14.280353889712025 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: -14.280354 Iterations: 36 Function evaluations: 74 Results for this minimization: a = 2.8861409877426896, total energy = -14.280353889712002 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: -14.280354 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.8861409815028303, total energy = -14.280353889712028 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: -14.280354 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.886140971281567, total energy = -14.280353889712016 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: -14.280354 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8861409954726676, total energy = -14.280353889712039 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: -14.280354 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.8861409863457084, total energy = -14.28035388971203 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: -14.280354 Iterations: 38 Function evaluations: 79 Results for this minimization: a = 2.8861409629171213, total energy = -14.280353889712032 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: -14.280354 Iterations: 39 Function evaluations: 87 Results for this minimization: a = 2.8861410172656154, total energy = -14.280353889712037 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: -14.280354 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.8861409904900954, total energy = -14.280353889712 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: -14.280354 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.886140979453919, total energy = -14.28035388971202 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... 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)) Optimization terminated successfully. Current function value: -14.280354 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.8861410159064675, total energy = -14.280353889712005 Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -14.280354 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.8861410206183735, total energy = -14.280353889712023 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.88614099] Angstroms and c = 3.7704388064068706 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -14.315375 Iterations: 73 Function evaluations: 159 Results for this minimization: a = 2.8311943281933334, c = 4.893259636697866, total energy = -14.315375350696867 Attempting to perform relaxation using initial lattice constant guess of a = [2.88614099] Angstroms and c = 4.0060912318073 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -14.315375 Iterations: 72 Function evaluations: 153 Results for this minimization: a = 2.831194230388631, c = 4.893259815859667, total energy = -14.315375350696787 Attempting to perform relaxation using initial lattice constant guess of a = [2.88614099] Angstroms and c = 4.24174365720773 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -14.315375 Iterations: 64 Function evaluations: 141 Results for this minimization: a = 2.831194294232758, c = 4.89325977805954, total energy = -14.315375350696833 Attempting to perform relaxation using initial lattice constant guess of a = [2.88614099] Angstroms and c = 4.477396082608159 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -14.315375 Iterations: 71 Function evaluations: 152 Results for this minimization: a = 2.8311943253577807, c = 4.893259711497478, total energy = -14.315375350696868 Attempting to perform relaxation using initial lattice constant guess of a = [2.88614099] Angstroms and c = 4.713048508008589 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -14.315375 Iterations: 68 Function evaluations: 147 Results for this minimization: a = 2.831194291874777, c = 4.893259773960851, total energy = -14.315375350696822 Attempting to perform relaxation using initial lattice constant guess of a = [2.88614099] Angstroms and c = 4.948700933409018 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -14.315375 Iterations: 65 Function evaluations: 144 Results for this minimization: a = 2.8311942879832555, c = 4.893259790488233, total energy = -14.315375350696842 Attempting to perform relaxation using initial lattice constant guess of a = [2.88614099] Angstroms and c = 5.184353358809448 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -14.315375 Iterations: 75 Function evaluations: 157 Results for this minimization: a = 2.8311942950000315, c = 4.8932598375886975, total energy = -14.315375350696824 Attempting to perform relaxation using initial lattice constant guess of a = [2.88614099] Angstroms and c = 5.420005784209877 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -14.315375 Iterations: 68 Function evaluations: 149 Results for this minimization: a = 2.831194289761304, c = 4.893259695180443, total energy = -14.315375350696812 Attempting to perform relaxation using initial lattice constant guess of a = [2.88614099] Angstroms and c = 5.655658209610307 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -14.315375 Iterations: 79 Function evaluations: 162 Results for this minimization: a = 2.8311943291506037, c = 4.893259859683957, total energy = -14.31537535069682 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.8311943253577807 Angstroms, c = 4.893259711497478 Angstroms, c/a = 1.728338 Total energy: -14.315375350696868 eV Cohesive energy: -3.578843837674217 eV/atom ============================================================================== ==============================================================================