Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Al__MO_060567868558_000 Computed model cutoff of 6.403928750753437 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)) Optimization terminated successfully. Current function value: -14.280359 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.8861396372318304, total energy = -14.280359104186115 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: -14.280359 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.8861396607942886, total energy = -14.280359104186108 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: -14.280359 Iterations: 35 Function evaluations: 78 Results for this minimization: a = 2.8861396729946143, total energy = -14.280359104186077 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: -14.280359 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8861395930172864, total energy = -14.280359104186061 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: -14.280359 Iterations: 35 Function evaluations: 75 Results for this minimization: a = 2.8861396367428824, total energy = -14.280359104186099 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: -14.280359 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.8861395754152914, total energy = -14.280359104186116 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: -14.280359 Iterations: 32 Function evaluations: 67 Results for this minimization: a = 2.8861396428837907, total energy = -14.280359104186124 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: -14.280359 Iterations: 33 Function evaluations: 73 Results for this minimization: a = 2.8861395969055588, total energy = -14.280359104186093 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: -14.280359 Iterations: 34 Function evaluations: 74 Results for this minimization: a = 2.8861396369524295, total energy = -14.280359104186115 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: -14.280359 Iterations: 35 Function evaluations: 78 Results for this minimization: a = 2.8861396573483944, total energy = -14.280359104186076 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: -14.280359 Iterations: 36 Function evaluations: 79 Results for this minimization: a = 2.886139599233866, total energy = -14.28035910418609 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: -14.280359 Iterations: 35 Function evaluations: 76 Results for this minimization: a = 2.88613968687714, total energy = -14.28035910418603 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: -14.280359 Iterations: 36 Function evaluations: 80 Results for this minimization: a = 2.88613960230723, total energy = -14.280359104186093 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: -14.280359 Iterations: 35 Function evaluations: 77 Results for this minimization: a = 2.886139614880084, total energy = -14.280359104186118 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: -14.280359 Iterations: 36 Function evaluations: 78 Results for this minimization: a = 2.886139609850943, total energy = -14.28035910418612 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: -14.280359 Iterations: 37 Function evaluations: 80 Results for this minimization: a = 2.886139570176599, total energy = -14.280359104186081 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: -14.280359 Iterations: 36 Function evaluations: 76 Results for this minimization: a = 2.886139678955078, total energy = -14.280359104186093 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: -14.280359 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.8861396428197628, total energy = -14.280359104186086 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: -14.280359 Iterations: 36 Function evaluations: 77 Results for this minimization: a = 2.886139659211037, total energy = -14.280359104186072 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: -14.280359 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.8861396367574343, total energy = -14.280359104186111 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: -14.280359 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.88613967299461, total energy = -14.280359104186054 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: -14.280359 Iterations: 40 Function evaluations: 85 Results for this minimization: a = 2.886139669059773, total energy = -14.280359104186068 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: -14.280359 Iterations: 38 Function evaluations: 81 Results for this minimization: a = 2.886139639909381, total energy = -14.28035910418607 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: -14.280359 Iterations: 38 Function evaluations: 84 Results for this minimization: a = 2.886139626361544, total energy = -14.280359104186111 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: -14.280359 Iterations: 38 Function evaluations: 82 Results for this minimization: a = 2.886139624379574, total energy = -14.28035910418611 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: -14.280359 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.8861396282911245, total energy = -14.280359104186093 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.88613964] Angstroms and c = 3.7704370407913337 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -14.315379 Iterations: 79 Function evaluations: 166 Results for this minimization: a = 2.8311996281329885, c = 4.89329041675852, total energy = -14.315378808407184 Attempting to perform relaxation using initial lattice constant guess of a = [2.88613964] Angstroms and c = 4.006089355840792 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -14.315379 Iterations: 69 Function evaluations: 145 Results for this minimization: a = 2.831199610201682, c = 4.893290494009122, total energy = -14.31537880840719 Attempting to perform relaxation using initial lattice constant guess of a = [2.88613964] Angstroms and c = 4.241741670890249 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -14.315379 Iterations: 71 Function evaluations: 151 Results for this minimization: a = 2.831199603805536, c = 4.8932905372728115, total energy = -14.315378808407209 Attempting to perform relaxation using initial lattice constant guess of a = [2.88613964] Angstroms and c = 4.477393985939708 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -14.315379 Iterations: 66 Function evaluations: 140 Results for this minimization: a = 2.8311996054616397, c = 4.893290521839676, total energy = -14.31537880840719 Attempting to perform relaxation using initial lattice constant guess of a = [2.88613964] Angstroms and c = 4.713046300989166 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -14.315379 Iterations: 67 Function evaluations: 148 Results for this minimization: a = 2.831199614407696, c = 4.8932903973755835, total energy = -14.315378808407168 Attempting to perform relaxation using initial lattice constant guess of a = [2.88613964] Angstroms and c = 4.948698616038624 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -14.315379 Iterations: 64 Function evaluations: 146 Results for this minimization: a = 2.8311995845024915, c = 4.893290535584088, total energy = -14.315378808407175 Attempting to perform relaxation using initial lattice constant guess of a = [2.88613964] Angstroms and c = 5.1843509310880815 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -14.315379 Iterations: 73 Function evaluations: 154 Results for this minimization: a = 2.8311996362706022, c = 4.893290510219458, total energy = -14.3153788084072 Attempting to perform relaxation using initial lattice constant guess of a = [2.88613964] Angstroms and c = 5.42000324613754 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -14.315379 Iterations: 70 Function evaluations: 152 Results for this minimization: a = 2.8311995995957107, c = 4.893290593069755, total energy = -14.315378808407173 Attempting to perform relaxation using initial lattice constant guess of a = [2.88613964] Angstroms and c = 5.6556555611869985 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -14.315379 Iterations: 71 Function evaluations: 154 Results for this minimization: a = 2.831199655839591, c = 4.893290525804147, total energy = -14.315378808407187 ============================================================================== ============================================================================== Finished with optimization ============================================================================== ============================================================================== Final lattice Constants: a = 2.831199603805536 Angstroms, c = 4.8932905372728115 Angstroms, c/a = 1.728345 Total energy: -14.315378808407209 eV Cohesive energy: -3.578844702101802 eV/atom ============================================================================== ==============================================================================