Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005 Computed model cutoff of 6.286670546047426 Angstroms Computed isolated atomic energy of 1.042222107228152e-10 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)) Optimization terminated successfully. Current function value: -13.302315 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8728232026100162, total energy = -13.302315116228993 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: -13.302315 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8728232038760315, total energy = -13.302315116229039 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: -13.302315 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.8728232365101576, total energy = -13.302315116228991 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: -13.302315 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.8728232275811028, total energy = -13.302315116229021 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: -13.302315 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.872823210596108, total energy = -13.302315116228964 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: -13.302315 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.872823186311871, total energy = -13.302315116228993 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: -13.302315 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.8728232025401663, total energy = -13.302315116228993 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: -13.302315 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.8728232160938205, total energy = -13.302315116228987 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: -13.302315 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.8728232388617467, total energy = -13.302315116228987 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: -13.302315 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.872823202295694, total energy = -13.302315116229014 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: -13.302315 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.872823220328427, total energy = -13.302315116228952 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: -13.302315 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.872823177010285, total energy = -13.302315116228984 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: -13.302315 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.872823215322569, total energy = -13.302315116229 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)) Optimization terminated successfully. Current function value: -13.302315 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.8728232046414632, total energy = -13.302315116229016 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: -13.302315 Iterations: 39 Function evaluations: 86 Results for this minimization: a = 2.8728232560446454, total energy = -13.302315116228959 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: -13.302315 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.8728232108056537, total energy = -13.302315116228968 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: -13.302315 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.872823210788194, total energy = -13.302315116228977 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: -13.302315 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.8728232325054672, total energy = -13.302315116228987 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)) 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... ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.8728232] Angstroms and c = 3.7530405177193846 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -13.328858 Iterations: 75 Function evaluations: 158 Results for this minimization: a = 2.819112852924837, c = 4.944507072638611, total energy = -13.328857946917894 Attempting to perform relaxation using initial lattice constant guess of a = [2.8728232] Angstroms and c = 3.987605550076846 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -13.328858 Iterations: 72 Function evaluations: 157 Results for this minimization: a = 2.8191128747824434, c = 4.944506908293873, total energy = -13.328857946917882 Attempting to perform relaxation using initial lattice constant guess of a = [2.8728232] Angstroms and c = 4.222170582434307 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -13.328858 Iterations: 70 Function evaluations: 153 Results for this minimization: a = 2.8191128254578204, c = 4.944506979995004, total energy = -13.328857946917877 Attempting to perform relaxation using initial lattice constant guess of a = [2.8728232] Angstroms and c = 4.45673561479177 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -13.328858 Iterations: 67 Function evaluations: 149 Results for this minimization: a = 2.819112798564462, c = 4.944507378456961, total energy = -13.32885794691784 Attempting to perform relaxation using initial lattice constant guess of a = [2.8728232] Angstroms and c = 4.69130064714923 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -13.328858 Iterations: 68 Function evaluations: 152 Results for this minimization: a = 2.819112839998362, c = 4.944507176220942, total energy = -13.328857946917896 Attempting to perform relaxation using initial lattice constant guess of a = [2.8728232] Angstroms and c = 4.925865679506693 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -13.328858 Iterations: 67 Function evaluations: 146 Results for this minimization: a = 2.8191128756701778, c = 4.944507177641571, total energy = -13.32885794691785 Attempting to perform relaxation using initial lattice constant guess of a = [2.8728232] Angstroms and c = 5.160430711864153 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -13.328858 Iterations: 68 Function evaluations: 150 Results for this minimization: a = 2.819112795631125, c = 4.944507131153838, total energy = -13.328857946917877 Attempting to perform relaxation using initial lattice constant guess of a = [2.8728232] Angstroms and c = 5.394995744221616 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -13.328858 Iterations: 73 Function evaluations: 159 Results for this minimization: a = 2.8191128495984676, c = 4.9445070340522985, total energy = -13.328857946917884 Attempting to perform relaxation using initial lattice constant guess of a = [2.8728232] Angstroms and c = 5.629560776579076 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -13.328858 Iterations: 72 Function evaluations: 157 Results for this minimization: a = 2.8191128339366354, c = 4.944506881426766, total energy = -13.328857946917871 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.819112839998362 Angstroms, c = 4.944507176220942 Angstroms, c/a = 1.753923 Total energy: -13.328857946917896 eV Cohesive energy: -3.332214486729474 eV/atom ============================================================================== ==============================================================================