Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 Computed model cutoff of 5.630005827546128 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)) Optimization terminated successfully. Current function value: -13.305953 Iterations: 37 Function evaluations: 79 Results for this minimization: a = 2.898496953351423, total energy = -13.30595336199033 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: -13.305953 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.898496963083744, total energy = -13.305953361990325 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: -13.305953 Iterations: 35 Function evaluations: 74 Results for this minimization: a = 2.8984969615936294, total energy = -13.30595336199033 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: -13.305953 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.8984969776065563, total energy = -13.305953361990326 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: -13.305953 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.898496951907874, total energy = -13.305953361990321 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: -13.305953 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.8984969805460414, total energy = -13.305953361990335 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: -13.305953 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.8984969632001594, total energy = -13.305953361990339 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: -13.305953 Iterations: 34 Function evaluations: 75 Results for this minimization: a = 2.89849696867168, total energy = -13.305953361990303 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: -13.305953 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.898496961221098, total energy = -13.305953361990317 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: -13.305953 Iterations: 32 Function evaluations: 70 Results for this minimization: a = 2.8984969403594727, total energy = -13.305953361990301 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: -13.305953 Iterations: 33 Function evaluations: 71 Results for this minimization: a = 2.898496963083744, total energy = -13.305953361990312 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: -13.305953 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.8984969621524215, total energy = -13.305953361990316 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: -13.305953 Iterations: 35 Function evaluations: 72 Results for this minimization: a = 2.8984969758254, total energy = -13.305953361990321 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: -13.305953 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8984969569370147, total energy = -13.305953361990307 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: -13.305953 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.8984969712793816, total energy = -13.305953361990321 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: -13.305953 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.8984969741752127, total energy = -13.305953361990312 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: -13.305953 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.89849696168676, total energy = -13.30595336199032 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: -13.305953 Iterations: 37 Function evaluations: 78 Results for this minimization: a = 2.898496958884058, total energy = -13.30595336199031 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: -13.305953 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8984969615936267, total energy = -13.30595336199032 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: -13.305953 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.898496984143276, total energy = -13.305953361990312 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: -13.305953 Iterations: 37 Function evaluations: 81 Results for this minimization: a = 2.8984969832468748, total energy = -13.305953361990314 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: -13.305953 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.898496961337514, total energy = -13.305953361990307 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: -13.305953 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.8984969648998193, total energy = -13.305953361990317 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: -13.305953 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.8984969852492206, total energy = -13.305953361990309 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: -13.305953 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.898496967164103, total energy = -13.305953361990309 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: -13.305953 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.898496977717148, total energy = -13.305953361990309 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)) Optimization terminated successfully. Current function value: -13.305953 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.8984970003366417, total energy = -13.305953361990287 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.89849696] Angstroms and c = 3.7865805764517235 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -13.392148 Iterations: 72 Function evaluations: 154 Results for this minimization: a = 2.810886913990773, c = 5.057856287102609, total energy = -13.392148099623583 Attempting to perform relaxation using initial lattice constant guess of a = [2.89849696] Angstroms and c = 4.023241862479956 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -13.392148 Iterations: 77 Function evaluations: 158 Results for this minimization: a = 2.810886910584939, c = 5.057856329052896, total energy = -13.39214809962358 Attempting to perform relaxation using initial lattice constant guess of a = [2.89849696] Angstroms and c = 4.259903148508189 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -13.392148 Iterations: 70 Function evaluations: 150 Results for this minimization: a = 2.810886919353363, c = 5.0578562737487855, total energy = -13.392148099623578 Attempting to perform relaxation using initial lattice constant guess of a = [2.89849696] Angstroms and c = 4.496564434536422 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -13.392148 Iterations: 73 Function evaluations: 158 Results for this minimization: a = 2.8108869146618582, c = 5.057856298144368, total energy = -13.392148099623578 Attempting to perform relaxation using initial lattice constant guess of a = [2.89849696] Angstroms and c = 4.733225720564655 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -13.392148 Iterations: 72 Function evaluations: 159 Results for this minimization: a = 2.8108869086724555, c = 5.05785624111159, total energy = -13.392148099623576 Attempting to perform relaxation using initial lattice constant guess of a = [2.89849696] Angstroms and c = 4.969887006592888 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -13.392148 Iterations: 67 Function evaluations: 147 Results for this minimization: a = 2.8108869178949645, c = 5.057856290903974, total energy = -13.392148099623585 Attempting to perform relaxation using initial lattice constant guess of a = [2.89849696] Angstroms and c = 5.206548292621121 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -13.392148 Iterations: 71 Function evaluations: 152 Results for this minimization: a = 2.81088692873841, c = 5.057856272241448, total energy = -13.392148099623574 Attempting to perform relaxation using initial lattice constant guess of a = [2.89849696] Angstroms and c = 5.443209578649354 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -13.392148 Iterations: 76 Function evaluations: 161 Results for this minimization: a = 2.8108869112650545, c = 5.057856309263215, total energy = -13.392148099623586 Attempting to perform relaxation using initial lattice constant guess of a = [2.89849696] Angstroms and c = 5.679870864677587 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -13.392148 Iterations: 76 Function evaluations: 157 Results for this minimization: a = 2.810886911126937, c = 5.057856305515565, total energy = -13.39214809962358 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.8108869112650545 Angstroms, c = 5.057856309263215 Angstroms, c/a = 1.799381 Total energy: -13.392148099623586 eV Cohesive energy: -3.3480370249058966 eV/atom ============================================================================== ==============================================================================