Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005 Computed model cutoff of 6.286670546047426 Angstroms Computed isolated atomic energy of -4.3766955338e-11 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)) Optimization terminated successfully. Current function value: -13.302315 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.872819736029487, total energy = -13.30231454488684 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: -13.302315 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.872819683747366, total energy = -13.302314544886869 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: -13.302315 Iterations: 38 Function evaluations: 83 Results for this minimization: a = 2.872819657623769, total energy = -13.302314544886864 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: -13.302315 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.872819733619692, total energy = -13.302314544886848 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: 36 Function evaluations: 78 Results for this minimization: a = 2.872819628776053, total energy = -13.30231454488685 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 = 2.8728197054937468, total energy = -13.30231454488687 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: 35 Function evaluations: 76 Results for this minimization: a = 2.872819684445858, total energy = -13.302314544886862 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: 34 Function evaluations: 74 Results for this minimization: a = 2.872819680534303, total energy = -13.30231454488687 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: 32 Function evaluations: 68 Results for this minimization: a = 2.8728196501033385, total energy = -13.302314544886844 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: 33 Function evaluations: 72 Results for this minimization: a = 2.872819688357412, total energy = -13.302314544886862 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: 72 Results for this minimization: a = 2.8728197336196892, total energy = -13.302314544886844 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: 35 Function evaluations: 74 Results for this minimization: a = 2.8728197247255594, total energy = -13.302314544886835 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: 78 Results for this minimization: a = 2.872819665726274, total energy = -13.302314544886881 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: 75 Results for this minimization: a = 2.8728197026415723, total energy = -13.30231454488687 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: 36 Function evaluations: 77 Results for this minimization: a = 2.872819735947995, total energy = -13.302314544886816 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: 36 Function evaluations: 78 Results for this minimization: a = 2.8728196834796096, total energy = -13.302314544886855 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 = 2.872819683747366, total energy = -13.30231454488688 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: -13.302315 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8728196947835354, total energy = -13.302314544886862 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: -13.302315 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.8728196628391736, total energy = -13.302314544886864 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: -13.302315 Iterations: 39 Function evaluations: 85 Results for this minimization: a = 2.872819683782293, total energy = -13.302314544886869 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: -13.302315 Iterations: 36 Function evaluations: 80 Results for this minimization: a = 2.8728197336196883, total energy = -13.302314544886839 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: 83 Results for this minimization: a = 2.8728196840384044, total energy = -13.302314544886837 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: 40 Function evaluations: 87 Results for this minimization: a = 2.872819643653926, total energy = -13.302314544886837 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: 39 Function evaluations: 86 Results for this minimization: a = 2.872819764912127, total energy = -13.30231454488677 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: 39 Function evaluations: 84 Results for this minimization: a = 2.8728196869138642, total energy = -13.302314544886887 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 = 2.8728196883705066, total energy = -13.302314544886867 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)) Optimization terminated successfully. Current function value: -13.302315 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.8728197336196883, total energy = -13.302314544886825 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: -13.302315 Iterations: 39 Function evaluations: 84 Results for this minimization: a = 2.8728197182528588, total energy = -13.302314544886848 Attempting to perform relaxation using initial lattice constant guess of a = 6.125 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 = 2.8728196857497057, total energy = -13.302314544886853 Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -13.302315 Iterations: 39 Function evaluations: 83 Results for this minimization: a = 2.872819703188725, total energy = -13.302314544886858 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: -13.302315 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.872819733619688, total energy = -13.302314544886826 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.87281969] Angstroms and c = 3.753035923179249 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -13.328855 Iterations: 80 Function evaluations: 167 Results for this minimization: a = 2.8191118895063783, c = 4.944482752579324, total energy = -13.328854946008242 Attempting to perform relaxation using initial lattice constant guess of a = [2.87281969] Angstroms and c = 3.987600668377952 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -13.328855 Iterations: 67 Function evaluations: 150 Results for this minimization: a = 2.819111866380004, c = 4.944482730924828, total energy = -13.328854946008235 Attempting to perform relaxation using initial lattice constant guess of a = [2.87281969] Angstroms and c = 4.222165413576655 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -13.328855 Iterations: 67 Function evaluations: 149 Results for this minimization: a = 2.8191118493558394, c = 4.94448295013289, total energy = -13.328854946008223 Attempting to perform relaxation using initial lattice constant guess of a = [2.87281969] Angstroms and c = 4.456730158775358 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -13.328855 Iterations: 64 Function evaluations: 143 Results for this minimization: a = 2.8191119020974593, c = 4.944482665218436, total energy = -13.328854946008244 Attempting to perform relaxation using initial lattice constant guess of a = [2.87281969] Angstroms and c = 4.691294903974061 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -13.328855 Iterations: 66 Function evaluations: 149 Results for this minimization: a = 2.8191119063809853, c = 4.944482637473297, total energy = -13.328854946008233 Attempting to perform relaxation using initial lattice constant guess of a = [2.87281969] Angstroms and c = 4.925859649172764 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -13.328855 Iterations: 69 Function evaluations: 146 Results for this minimization: a = 2.8191118694354715, c = 4.944482801346265, total energy = -13.328854946008239 Attempting to perform relaxation using initial lattice constant guess of a = [2.87281969] Angstroms and c = 5.160424394371467 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -13.328855 Iterations: 70 Function evaluations: 155 Results for this minimization: a = 2.8191118643598223, c = 4.944482904243547, total energy = -13.328854946008233 Attempting to perform relaxation using initial lattice constant guess of a = [2.87281969] Angstroms and c = 5.3949891395701695 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -13.328855 Iterations: 73 Function evaluations: 159 Results for this minimization: a = 2.819111826407074, c = 4.9444827365639785, total energy = -13.328854946008212 Attempting to perform relaxation using initial lattice constant guess of a = [2.87281969] Angstroms and c = 5.629553884768873 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -13.328855 Iterations: 68 Function evaluations: 150 Results for this minimization: a = 2.8191118951499377, c = 4.944482766173065, total energy = -13.32885494600824 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.8191119020974593 Angstroms, c = 4.944482665218436 Angstroms, c/a = 1.753915 Total energy: -13.328854946008244 eV Cohesive energy: -3.332213736502061 eV/atom ============================================================================== ==============================================================================